Exploiting external reflection FTIR spectroscopy for the in-situ identification of pigments and binders in illuminated manuscripts. Brochantite and posnjakite as a case study.

PubMed

Zaffino, Chiara; Guglielmi, Vittoria; Faraone, Silvio; Vinaccia, Alessandro; Bruni, Silvia

2015-02-05

In the present work, the use of portable instrumentation allowing in-situ reflection FTIR analyses is exploited to identify the coloring matters of northern-Italian illuminations dating to the XVI century. In order to build a database of spectra, reference paint samples were prepared spreading the pigments on parchment with two different binders, i.e. gum arabic and egg white, used in antiquity. Pigments for the database were chosen considering their use in the Middle Ages and in the Renaissance and their response in the mid- and near-IR region. The reflection FTIR spectra obtained resulted to be dominated by the specular reflection component, allowing the use of the Kramers-Kronig transform to convert them to the more conventional absorbance FTIR spectra. Several pigments could thus be identified in ancient illuminations, even if some green details showed a spectral pattern different with respect to the most common commercial green pigments of the database. Therefore, in addition, basic copper sulfates brochantite and posnjakite were synthesized and characterized. In three green details, posnjakite was identified, both as a pure compound and together with malachite. Copyright © 2014 Elsevier B.V. All rights reserved.

Fourier transform infrared and Raman spectroscopy studies on magnetite/Ag/antibiotic nanocomposites

NASA Astrophysics Data System (ADS)

Ivashchenko, Olena; Jurga-Stopa, Justyna; Coy, Emerson; Peplinska, Barbara; Pietralik, Zuzanna; Jurga, Stefan

2016-02-01

This article presents a study on the detection of antibiotics in magnetite/Ag/antibiotic nanocomposites using Fourier transform infrared (FTIR) and Raman spectroscopy. Antibiotics with different spectra of antimicrobial activities, including rifampicin, doxycycline, cefotaxime, and ceftriaxone, were studied. Mechanical mixtures of antibiotics and magnetite/Ag nanocomposites, as well as antibiotics and magnetite nanopowder, were investigated in order to identify the origin of FTIR bands. FTIR spectroscopy was found to be an appropriate technique for this task. The spectra of the magnetite/Ag/antibiotic nanocomposites exhibited very weak (for doxycycline, cefotaxime, and ceftriaxone) or even no (for rifampicin) antibiotic bands. This FTIR "invisibility" of antibiotics is ascribed to their adsorbed state. FTIR and Raman measurements show altered Csbnd O, Cdbnd O, and Csbnd S bonds, indicating adsorption of the antibiotic molecules on the magnetite/Ag nanocomposite structure. In addition, a potential mechanism through which antibiotic molecules interact with magnetite/Ag nanoparticle surfaces is proposed.

A chemometric method for correcting FTIR spectra of biomaterials for interference from water in KBr discs

USDA-ARS?s Scientific Manuscript database

FTIR analysis of solid biomaterials by the familiar KBr disc technique is very often frustrated by water interference in the important protein (amide I) and carbohydrate (hydroxyl) regions of their spectra. A method was therefore devised that overcomes the difficulty and measures FTIR spectra of so...

Investigation of gene expressions in differentiated cell derived bone marrow stem cells during bone morphogenetic protein-4 treatments with Fourier transform infrared spectroscopy

NASA Astrophysics Data System (ADS)

Zafari, Jaber; Jouni, Fatemeh Javani; Ahmadvand, Ali; Abdolmaleki, Parviz; Soodi, Malihe; Zendehdel, Rezvan

2017-02-01

A model was set up to predict the differentiation patterns based on the data extracted from FTIR spectroscopy. For this reason, bone marrow stem cells (BMSCs) were differentiated to primordial germ cells (PGCs). Changes in cellular macromolecules in the time of 0, 24, 48, 72, and 96 h of differentiation, as different steps of the differentiation procedure were investigated by using FTIR spectroscopy. Also, the expression of pluripotency (Oct-4, Nanog and c-Myc) and specific genes (Mvh, Stella and Fragilis) were investigated by real-time PCR. However, the expression of genes in five steps of differentiation was predicted by FTIR spectroscopy. FTIR spectra showed changes in the template of band intensities at different differentiation steps. There are increasing changes in the stepwise differentiation procedure for the ratio area of CH2, which is symmetric to CH2 asymmetric stretching. An ensemble of expert methods, including regression tree (RT), boosting algorithm (BA), and generalized regression neural network (GRNN), was the best method to predict the gene expression by FTIR spectroscopy. In conclusion, the model was able to distinguish the pattern of different steps from cell differentiation by using some useful features extracted from FTIR spectra.

FTIR studies of xanthate adsorption on chalcopyrite, pentlandite and pyrite surfaces

NASA Astrophysics Data System (ADS)

Zhang, Yahui; Cao, Zhao; Cao, Yongdan; Sun, Chuanyao

2013-09-01

The Fourier transform infrared (FTIR) spectra of sodium butyl xanthate, dibutyl dixanthogen, metal xanthate compounds and surfaces of chalcopyrite, pentlandite and pyrite treated with sodium butyl xanthate solution were systematically studied. The products of xanthate adsorpted on the three different minerals were characterized by comparing their FTIR spectra to those of dixanthogen and metal xanthate. Both metal xanthate and dixanthogen are formed on the surfaces of these minerals. However, the relative proportions of metal xanthate to dixanthogen on the minerals are different. In the cases of chalcopyrite and pentlandite, the quantity of metal xanthate is larger than that of dixanthogen. For pyrite, on the contrary, the quantity of dixanthogen is much greater than that of ferric xanthate. Therefore, the formation of dixanthogen is more essential for the flotation of pyrite.

Microscopic FTIR studies of lung cancer cells in pleural fluid.

PubMed

Wang, H P; Wang, H C; Huang, Y J

1997-10-01

Structural changes associated with lung cancer and tuberculous cells in pleural fluid were studied by microscopic FTIR spectroscopy. Infrared spectra demonstrate significant spectral differences between normal, lung cancer and tuberculous cells. The ratio of the peak intensities of the 1030 and 1080 cm-1 bands (originated mainly in glycogen and phosphodiester groups of nucleic acids) differs greatly between normal and lung cancer samples. Such findings prompt the consideration that recording infrared spectra from lung cancer and tuberculous cells may be of diagnostic value. Since measurements of IR spectra of lung cancer cells in the pleural fluid can be a very rapid inexpensive process, our finding warrant exploration of this possibility in the investigation of the mechanism whereby the environmental pollution related cancers develop.

Technical note: Characterization of lipid constitution in Fourier transform infrared spectra and spectroscopic discrimination of animal-derived feedstuffs from different species.

PubMed

Gao, F; Han, L; Yang, Z; Xu, L; Liu, X

2017-06-01

The objective of the current work was to assess the capability of Fourier transform infrared (FT-IR) spectroscopy in combination with chemometric methods to discriminate animal-derived feedstuffs from different origins based on the lipid characteristics. A total of 82 lipid samples extracted from animal-derived feedstuffs, comprising porcine, poultry, bovine, ovine, and fish samples, were investigated by gas chromatography and FT-IR. The relationship between the lipid constitutions and the responding FT-IR spectral characteristics were explored. Results indicated that high correlations ( > 0.900) were found between the contents of MUFA and PUFA and FT-IR spectral data. In addition, the peak intensity at about 1,116 and 1,098 cm-1 showed a significant difference ( < 0.05) between ruminant and nonruminant animals; the change of peak ratio (1,116:1,098) was proved consistent with the degree of unsaturation of lipid from different animal species. Successful discrimination was further achieved among porcine, poultry, bovine, and ovine meat and bone meal (MBM) and fishmeal based on lipid characteristics by applying the FT-IR spectra coupled with chemometrics, for which the values of sensitivity and specificity were close to 1 and classification error were almost equal to 0.

2D FTIR correlation spectroscopy and EPR analysis of Urtica dioica leaves from areas of different environmental pollution

NASA Astrophysics Data System (ADS)

Moskal, Paulina; Wesełucha-Birczyńska, Aleksandra; Łabanowska, Maria; Kurdziel, Magdalena; Filek, Maria

2018-01-01

Leaves of Urtica dioica collected from two areas of different environmental pollution were analysed by fourier transform infrared spectroscopy (FTIR) and electron paramagnetic resonance (EPR) spectroscopy. Analysis of FTIR spectra allows to describe main component of plant like proteins, lipids and carbohydrates. Although the FTIR spectra of plants from these two geographical locations of different environmental pollution appear to be relatively similar, 2D correlation shows completely different patterns. Synchronous and asynchronous correlation maps showed sequences of changes occurring during development of plant, manly in Amide I and Amide II, lignin, lipids and cellulose. In addition, 2D analysis revealed another sequence of changes as the function of plant growth depending on the degree of the environmental pollution. Two various kinds of paramagnetic species, transition metal ions (Mn(II), Fe(III)) and stable organic radicals (chlorophyll, semiquinone, tyrosyl and carbon centered) were found in leaves of nettle collected at different stages of development and growing in clean and polluted environment. In plants growing in polluted area the injuries of protein molecules bonding metal ions and the disturbances of photosynthesis and redox equilibrium in cells, as well as instability of polysaccharide structure of cell walls were observed.

Analysis of cosmetic residues on a single human hair by ATR FT-IR microspectroscopy

NASA Astrophysics Data System (ADS)

Pienpinijtham, Prompong; Thammacharoen, Chuchaat; Naranitad, Suwimol; Ekgasit, Sanong

2018-05-01

In this work, ATR FT-IR spectra of single human hair and cosmetic residues on hair surface are successfully collected using a homemade dome-shaped Ge μIRE accessary installed on an infrared microscope. By collecting ATR spectra of hairs from the same person, the spectral patterns are identical and superimposed while different spectral features are observed from ATR spectra of hairs collected from different persons. The spectral differences depend on individual hair characteristics, chemical treatments, and cosmetics on hair surface. The "Contact-and-Collect" technique that transfers remarkable materials on the hair surface to the tip of the Ge μIRE enables an identification of cosmetics on a single hair. Moreover, the differences between un-split and split hairs are also studied in this report. These highly specific spectral features can be employed for unique identification or for differentiation of hairs based on the molecular structures of hairs and cosmetics on hairs.

Implementation of an FTIR spectral library of 486 filamentous fungi strains for rapid identification of molds.

PubMed

Lecellier, A; Gaydou, V; Mounier, J; Hermet, A; Castrec, L; Barbier, G; Ablain, W; Manfait, M; Toubas, D; Sockalingum, G D

2015-02-01

Filamentous fungi may cause food and feed spoilage and produce harmful metabolites to human and animal health such as mycotoxins. Identification of fungi using conventional phenotypic methods is time-consuming and molecular methods are still quite expensive and require specific laboratory skills. In the last two decades, it has been shown that Fourier transform infrared (FTIR) spectroscopy was an efficient tool for microorganism identification. The aims of this study were to use a simple protocol for the identification of filamentous fungi using FTIR spectroscopy coupled with a partial least squares discriminant analysis (PLS-DA), to implement a procedure to validate the obtained results, and to assess the transferability of the method and database. FTIR spectra of 486 strains (43 genera and 140 species) were recorded. An IR spectral database built with 288 strains was used to identify 105 different strains. It was found that 99.17% and 92.3% of spectra derived from these strains were correctly assigned at the genus and species levels, respectively. The establishment of a score and a threshold permitted to validate 80.79% of the results obtained. A standardization function (SF) was also implemented and tested on FTIR data from another instrument on a different site and permitted to increase the percentage of well predicted spectra for this set from 72.15% to 89.13%. This study confirms the good performance of high throughput FTIR spectroscopy for fungal identification using a spectral library of molds of industrial relevance. Copyright © 2014 Elsevier Ltd. All rights reserved.

Complementary online aerosol mass spectrometry and offline FT-IR spectroscopy measurements: Prospects and challenges for the analysis of anthropogenic aerosol particle emissions

NASA Astrophysics Data System (ADS)

Faber, Peter; Drewnick, Frank; Bierl, Reinhard; Borrmann, Stephan

2017-10-01

The aerosol mass spectrometer (AMS) is well established in investigating highly time-resolved dynamics of submicron aerosol chemical composition including organic aerosol (OA). However, interpretation of mass spectra on molecular level is limited due to strong fragmentation of organic substances and potential reactions inside the AMS ion chamber. Results from complementary filter-based FT-IR absorption measurements were used to explain features in high-resolution AMS mass spectra of different types of OA (e.g. cooking OA, cigarette smoking OA, wood burning OA). Using this approach some AMS fragment ions were validated in this study as appropriate and rather specific markers for a certain class of organic compounds for all particle types under investigation. These markers can therefore be used to get deeper insights in the chemical composition of OA based on AMS mass spectra in upcoming studies. However, the specificity of other fragment ions such as C2H4O2+ (m/z 60.02114) remains ambiguous. In such cases, complementary FT-IR measurements allow the interpretation of highly time-resolved AMS mass spectra at the level of molecular functional groups. Furthermore, this study discusses the challenges in reducing inorganic interferences (e.g. from water and ammonium salts) in FT-IR spectra of atmospheric aerosols to decrease spectral uncertainties for better comparisons and, thus, to get more robust results.

Infrared spectroscopic characterization of monocytic microvesicles (microparticles) released upon lipopolysaccharide stimulation.

PubMed

Lee, Joonsup; Wen, Beryl; Carter, Elizabeth A; Combes, Valery; Grau, Georges E R; Lay, Peter A

2017-07-01

Microvesicles (MVs) are involved in cell-cell interactions, including disease pathogenesis. Nondestructive Fourier-transform infrared (FTIR) spectra from MVs were assessed as a technique to provide new biochemical insights into a LPS-induced monocyte model of septic shock. FTIR spectroscopy provided a quick method to investigate relative differences in biomolecular content of different MV populations that was complementary to traditional semiquantitative omics approaches, with which it is difficult to provide information on relative changes between classes (proteins, lipids, nucleic acids, carbohydrates) or protein conformations. Time-dependent changes were detected in biomolecular contents of MVs and in the monocytes from which they were released. Differences in phosphatidylcholine and phosphatidylserine contents were observed in MVs released under stimulation, and higher relative concentrations of RNA and α-helical structured proteins were present in stimulated MVs compared with MVs from resting cells. FTIR spectra of stimulated monocytes displayed changes that were consistent with those observed in the corresponding MVs they released. LPS-stimulated monocytes had reduced concentrations of nucleic acids, α-helical structured proteins, and phosphatidylcholine compared with resting monocytes but had an increase in total lipids. FTIR spectra of MV biomolecular content will be important in shedding new light on the mechanisms of MVs and the different roles they play in physiology and disease pathogenesis.-Lee, J., Wen, B., Carter, E. A., Combes, V., Grau, G. E. R., Lay, P. A. Infrared spectroscopic characterization of monocytic microvesicles (microparticles) released upon lipopolysaccharide stimulation. © FASEB.

Predicting ambient aerosol Thermal Optical Reflectance (TOR) measurements from infrared spectra: organic carbon

NASA Astrophysics Data System (ADS)

Dillner, A. M.; Takahama, S.

2014-11-01

Organic carbon (OC) can constitute 50% or more of the mass of atmospheric particulate matter. Typically, the organic carbon concentration is measured using thermal methods such as Thermal-Optical Reflectance (TOR) from quartz fiber filters. Here, methods are presented whereby Fourier Transform Infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE or Teflon) filters are used to accurately predict TOR OC. Transmittance FT-IR analysis is rapid, inexpensive, and non-destructive to the PTFE filters. To develop and test the method, FT-IR absorbance spectra are obtained from 794 samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites sampled during 2011. Partial least squares regression is used to calibrate sample FT-IR absorbance spectra to artifact-corrected TOR OC. The FTIR spectra are divided into calibration and test sets by sampling site and date which leads to precise and accurate OC predictions by FT-IR as indicated by high coefficient of determination (R2; 0.96), low bias (0.02 μg m-3, all μg m-3 values based on the nominal IMPROVE sample volume of 32.8 m-3), low error (0.08 μg m-3) and low normalized error (11%). These performance metrics can be achieved with various degrees of spectral pretreatment (e.g., including or excluding substrate contributions to the absorbances) and are comparable in precision and accuracy to collocated TOR measurements. FT-IR spectra are also divided into calibration and test sets by OC mass and by OM / OC which reflects the organic composition of the particulate matter and is obtained from organic functional group composition; this division also leads to precise and accurate OC predictions. Low OC concentrations have higher bias and normalized error due to TOR analytical errors and artifact correction errors, not due to the range of OC mass of the samples in the calibration set. However, samples with low OC mass can be used to predict samples with high OC mass indicating that the calibration is linear. Using samples in the calibration set that have a different OM / OC or ammonium / OC distributions than the test set leads to only a modest increase in bias and normalized error in the predicted samples. We conclude that FT-IR analysis with partial least squares regression is a robust method for accurately predicting TOR OC in IMPROVE network samples; providing complementary information to the organic functional group composition and organic aerosol mass estimated previously from the same set of sample spectra (Ruthenburg et al., 2014).

Solid-state NMR and IR for the analysis of pharmaceutical solids: polymorphs of fosinopril sodium.

PubMed

Brittain, H G; Morris, K R; Bugay, D E; Thakur, A B; Serajuddin, A T

1993-01-01

The two polymorphic modifications of fosinopril sodium have been characterized as to their differences in melting behaviour, powder X-ray diffraction patterns, Fourier transform infrared spectra (FTIR), and solid-state 31P- and 13C-NMR spectra. The polymorphs were found to be enantiotropically related based upon melting point, heat of fusion, and solution mediated transformation data. Analysis of the solid-state FTIR and 13C-NMR data indicated that the environment of the acetal side chain of fosinopril sodium differed in two polymorphs, and that there might be cis-trans isomerization about the C6-N peptide bond. These conformational differences are postulated as the origin of the observed polymorphism.

Molecular and structural characteristics in toxic algae cultures of Ostreopsis ovata and Ostreopsis spp. evidenced by FTIR and FTNIR spectroscopy

NASA Astrophysics Data System (ADS)

Mecozzi, Mauro; Pietroletti, Marco; Tornambè, Andrea

2011-05-01

In this article we investigated the compositional and structural characteristics of the principal biomolecules such as carbohydrates, proteins, lipids, nucleic acids and chlorophyll pigments present in biofilm cultures of Ostreopsis spp. and in batch cultures of Ostreopsis ovata. Our approach based on the use of infrared (FTIR) and near infrared (FTNIR) spectroscopy showed the marked differences existing between biofilm cultures and batch cultures. FTIR spectroscopy showed the higher contents of polysaccharides and chlorophyll pigments in O. ovata from batch cultures with respect to Ostreopsis spp. Second derivative FTIR spectroscopy showed different features concerning the secondary structure of proteins because in O. ovata samples the beta sheet and beta turn structures were observed whereas in Ostreopsis spp. samples the alpha helix structure was the most evident. FTNIR spectroscopy showed other structural differences observed existing between O. ovata and Ostreopsis spp. mainly related to hydrogen bond interactions determining more packed structures in the nucleus of O. ovata. In addition, the interpretation of FTIR and FTNIR spectral information was also supported by the application of two statistical methods, the independent component analysis (ICA) and the spectral cross correlation analysis (SCCA). ICA was used as spectral deconvolution technique to separate the effects of the interference bicarbonate ion from algal FTIR spectra so to verify the high similar qualitative composition of the three biofilm samples of Ostreopsis spp. At last, SCCA applied to FTIR and FTNIR spectra was useful to evidence some structural differences involving -CH and CH 2 groups of aliphatic chains in O. ovata and Ostreopsis spp. samples. Though preliminary, these results agree with some previous studies suggesting that the presence of different ecophysiological characteristics in O. ovata and Ostreopsis spp. depending on the parameters related to the condition growth.

Rapid discrimination of extracts of Chinese propolis and poplar buds by FT-IR and 2D IR correlation spectroscopy

NASA Astrophysics Data System (ADS)

Wu, Yan-Wen; Sun, Su-Qin; Zhao, Jing; Li, Yi; Zhou, Qun

2008-07-01

The extract of Chinese propolis (ECP) has recently been adulterated with that of poplar buds (EPB), because most of ECP is derived from the poplar plant, and ECP and EPB have almost identical chemical compositions. It is very difficult to differentiate them by using the chromatographic methods such as high performance liquid chromatography (HPLC) and gas chromatography (GC). Therefore, how to effectively discriminate these two mixtures is a problem to be solved urgently. In this paper, a rapid method for discriminating ECP and EPB was established by the Fourier transform infrared (FT-IR) spectra combined with the two-dimensional infrared correlation (2D IR) analysis. Forty-three ECP and five EPB samples collected from different areas of China were analyzed by the FT-IR spectroscopy. All the ECP and EPB samples tested show similar IR spectral profiles. The significant differences between ECP and EPB appear in the region of 3000-2800 cm -1 of the spectra. Based on such differences, the two species were successfully classified with the soft independent modeling of class analogy (SIMCA) pattern recognition technique. Furthermore, these differences were well validated by a series of temperature-dependent dynamic FT-IR spectra and the corresponding 2D IR plots. The results indicate that the differences in these two natural products are caused by the amounts of long-chain alkyl compounds (including long-chain alkanes, long-chain alkyl esters and long chain alkyl alcohols) in them, rather than the flavonoid compounds, generally recognized as the bioactive substances of propolis. There are much more long-chain alkyl compounds in ECP than those in EPB, and the carbon atoms of the compounds in ECP remain in an order Z-shaped array, but those in EPB are disorder. It suggests that FT-IR and 2D IR spectroscopy can provide a valuable method for the rapid differentiation of similar natural products, ECP and EPB. The IR spectra could directly reflect the integrated chemical compositions of complicated mixtures, and it may be available for use in further chromatographic analysis.

Advances in photo-thermal infrared imaging microspectroscopy

NASA Astrophysics Data System (ADS)

Furstenberg, Robert; Kendziora, Chris; Papantonakis, Michael; Nguyen, Viet; McGill, Andrew

2013-05-01

There is a growing need for chemical imaging techniques in many fields of science and technology: forensics, materials science, pharmaceutical and chemical industries, just to name a few. While FTIR micro-spectroscopy is commonly used, its practical resolution limit of about 20 microns or more is often insufficient. Raman micro-spectroscopy provides better spatial resolution (~1 micron), but is not always practical because of samples exhibiting fluorescence or low Raman scattering efficiency. We are developing a non-contact and non-destructive technique we call photo-thermal infrared imaging spectroscopy (PT-IRIS). It involves photo-thermal heating of the sample with a tunable quantum cascade laser and measuring the resulting increase in thermal emission with an infrared detector. Photo-thermal emission spectra resemble FTIR absorbance spectra and can be acquired in both stand-off and microscopy configurations. Furthermore, PT-IRIS allows the acquisition of absorbance-like photo-thermal spectra in a reflected geometry, suitable for field applications and for in-situ study of samples on optically IR-opaque substrates (metals, fabrics, paint, glass etc.). Conventional FTIR microscopes in reflection mode measure the reflectance spectra which are different from absorbance spectra and are usually not catalogued in FTIR spectral libraries. In this paper, we continue developing this new technique. We perform a series of numerical simulations of the laser heating of samples during photo-thermal microscopy. We develop parameterized formulas to help the user pick the appropriate laser illumination power. We also examine the influence of sample geometry on spectral signatures. Finally, we measure and compare photo-thermal and reflectance spectra for two test samples.

Combined use of infrared and Raman spectra in the characterization of orthoclase under various hydrostatic pressures.

PubMed

Liu, Rui; Wang, Zhi-Hua; Xu, Qiang; Yu, Na; Cao, Miao-Cong

2014-02-01

Colorless and pink orthoclase from Balikun granite body, East Zhunger in Xinjiang, served as the samples for the research on hydrostatic pressure experiment. The in-situ hydrostatic pressure test for orthoclases was conducted at the room temperature and pressures from 100 to 600 MPa using cubic zirconia anvil cell, with quartz as pressure gauge. The water located in the orthoclases for the conditions of different hydrostatic pressures was characterized through the methods of Fourier transform infrared (FTIR) and Raman spectra. The results showed that there was a linear correlation between the shifting of Raman bands and hydrostatic pressure applied to the feldspar. All of vibration peaks of M-O structural groups in orthoclases, the bending vibration peaks of Si(Al(IV))-O-Si bond and tetrahedron groups of [SiO4] in Raman spectra shifted toward the higher frequency regularly, the drift distance is 2, 2.19 and less than 2 cm(-1) respectively. The spectra of FTIR suggested that there was more water in colorless orthoclases than the pink one under certain conditions of hydrostatic pressure. The intensity and integral area centered at 3420 cm(-1) in FTIR spectra increased with the rising of hydrostatic pressure. The integral area for colorless and pink feldspar in FTIR spectra rose from 120, 1383 cm(-1) under normal pressure to 1570, 2001 cm(-1) at 600 MPa respectively. The experimental results might indicate that the water in the earth crust could enter the orthoclases in certain condition of the aqueous confining pressure.

Attenuated Total Reflection Fourier Transform Infrared Spectroscopy (ATR FT-IR) Mapping Coupled with Multivariate Curve Resolution (MCR) for Studying the Miscibility of Chlorobutyl Rubber/Polyamide-12 Blends.

PubMed

Tang, Yongjiao; Jing, Nan; Zhang, Pudun

2015-11-01

A series of chlorobutyl rubber/polyamide-12 (CIIR/PA-12) blends compatibilized by different amounts of maleic anhydride (MAH) grafted polypropylene (PP-g-MAH) were investigated by attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR) mapping. Multivariate curve resolution (MCR) was used to process the FT-IR images. Both the spectra of pure components in the blends and their concentration distributions in a micro-region were acquired. Our results demonstrated that the blend with 15 parts per hundred rubber PP-g-MAH showed the best miscibility. An amide interphase and an imide interphase were inferred by analyzing the spectra of MCR component 3 of the blends with and without PP-g-MAH, respectively. Correspondingly, two different compatibilizing mechanisms were proposed for these blends.

Near-field photothermal microspectroscopy for adult stem-cell identification and characterization.

PubMed

Grude, Olaug; Hammiche, Azzedine; Pollock, Hubert; Bentley, Adam J; Walsh, Michael J; Martin, Francis L; Fullwood, Nigel J

2007-12-01

The identification of stem cells in adult tissue is a challenging problem in biomedicine. Currently, stem cells are identified by individual epitopes, which are generally tissue specific. The discovery of a stem-cell marker common to other adult tissue types could open avenues in the development of therapeutic stem-cell strategies. We report the use of the novel technique of Fourier transform infrared near-field photothermal microspectroscopy (FTIR-PTMS) for the characterization of stem cells, transit amplifying (TA) cells and terminally differentiated (TD) cells in the corneal epithelium. Principal component analysis (PCA) data demonstrate excellent discrimination of cell type by spectra. PCA in combination with linear discriminant analysis (PCA-LDA) shows that FTIR-PTMS very effectively discriminates between the three cell populations. Statistically significant differences above the 99% confidence level between IR spectra from stem cells and TA cells suggest that nucleic acid conformational changes are an important component of the differences between spectral data from the two cell types. FTIR-PTMS is a new addition to existing spectroscopy methods based on the concept of interfacing a conventional FTIR spectrometer with an atomic force microscope equipped with a near-field thermal sensing probe. FTIR-PTMS spectroscopy currently has spatial resolution that is similar to that of diffraction-limited optical detection FTIR spectroscopy techniques, but as a near-field probing technique has considerable potential for further improvement. Our work also suggests that FTIR-PTMS is potentially more sensitive than synchrotron radiation FTIR spectroscopy for some applications. Microspectroscopy techniques like FTIR-PTMS provide information about the entire molecular composition of cells, in contrast to epitope recognition that only considers the presence or absence of individual molecules. Our results with FTIR-PTMS on corneal stem cells are promising for the potential development of an IR spectral fingerprint for stem cells.

2D FTIR correlation spectroscopy and EPR analysis of Urtica dioica leaves from areas of different environmental pollution.

PubMed

Moskal, Paulina; Wesełucha-Birczyńska, Aleksandra; Łabanowska, Maria; Kurdziel, Magdalena; Filek, Maria

2018-01-15

Leaves of Urtica dioica collected from two areas of different environmental pollution were analysed by fourier transform infrared spectroscopy (FTIR) and electron paramagnetic resonance (EPR) spectroscopy. Analysis of FTIR spectra allows to describe main component of plant like proteins, lipids and carbohydrates. Although the FTIR spectra of plants from these two geographical locations of different environmental pollution appear to be relatively similar, 2D correlation shows completely different patterns. Synchronous and asynchronous correlation maps showed sequences of changes occurring during development of plant, manly in Amide I and Amide II, lignin, lipids and cellulose. In addition, 2D analysis revealed another sequence of changes as the function of plant growth depending on the degree of the environmental pollution. Two various kinds of paramagnetic species, transition metal ions (Mn(II), Fe(III)) and stable organic radicals (chlorophyll, semiquinone, tyrosyl and carbon centered) were found in leaves of nettle collected at different stages of development and growing in clean and polluted environment. In plants growing in polluted area the injuries of protein molecules bonding metal ions and the disturbances of photosynthesis and redox equilibrium in cells, as well as instability of polysaccharide structure of cell walls were observed. Copyright © 2017 Elsevier B.V. All rights reserved.

Identification of different forms of cocaine and substances used in adulteration using near-infrared Raman spectroscopy and infrared absorption spectroscopy.

PubMed

Penido, Ciro A F O; Pacheco, Marcos Tadeu T; Zângaro, Renato A; Silveira, Landulfo

2015-01-01

Identification of cocaine and subsequent quantification immediately after seizure are problems for the police in developing countries such as Brazil. This work proposes a comparison between the Raman and FT-IR techniques as methods to identify cocaine, the adulterants used to increase volume, and possible degradation products in samples seized by the police. Near-infrared Raman spectra (785 nm excitation, 10 sec exposure time) and FT-IR-ATR spectra were obtained from different samples of street cocaine and some substances commonly used as adulterants. Freebase powder, hydrochloride powder, and crack rock can be distinguished by both Raman and FT-IR spectroscopies, revealing differences in their chemical structure. Most of the samples showed characteristic peaks of degradation products such as benzoylecgonine and benzoic acid, and some presented evidence of adulteration with aluminum sulfate and sodium carbonate. Raman spectroscopy is better than FT-IR for identifying benzoic acid and inorganic adulterants in cocaine. © 2014 American Academy of Forensic Sciences.

On the Identification of Rayon/Viscose as a Major Fraction of Microplastics in the Marine Environment: Discrimination between Natural and Manmade Cellulosic Fibers Using Fourier Transform Infrared Spectroscopy

PubMed Central

Comnea-Stancu, Ionela Raluca; Wieland, Karin; Ramer, Georg; Schwaighofer, Andreas

2016-01-01

This work was sparked by the reported identification of man-made cellulosic fibers (rayon/viscose) in the marine environment as a major fraction of plastic litter by Fourier transform infrared (FT-IR) transmission spectroscopy and library search. To assess the plausibility of such findings, both natural and man-made fibers were examined using FT-IR spectroscopy. Spectra acquired by transmission microscopy, attenuated total reflection (ATR) microscopy, and ATR spectroscopy were compared. Library search was employed and results show significant differences in the identification rate depending on the acquisition method of the spectra. Careful selection of search parameters and the choice of spectra acquisition method were found to be essential for optimization of the library search results. When using transmission spectra of fibers and ATR libraries it was not possible to differentiate between man-made and natural fibers. Successful differentiation of natural and man-made cellulosic fibers has been achieved for FT-IR spectra acquired by ATR microscopy and ATR spectroscopy, and application of ATR libraries. As an alternative, chemometric methods such as unsupervised hierarchical cluster analysis, principal component analysis, and partial least squares-discriminant analysis were employed to facilitate identification based on intrinsic relationships of sample spectra and successful discrimination of the fiber type could be achieved. Differences in the ATR spectra depending on the internal reflection element (Ge versus diamond) were observed as expected; however, these did not impair correct classification by chemometric analysis. Moreover, the effects of different levels of humidity on the IR spectra of natural and man-made fibers were investigated, too. It has been found that drying and re-humidification leads to intensity changes of absorption bands of the carbohydrate backbone, but does not impair the identification of the fiber type by library search or cluster analysis. PMID:27650982

[Infrared spectroscopic analysis of Guilin watermelon frost products].

PubMed

Huang, Dong-lan; Chen, Xiao-kang; Xu, Yong-qun; Sun, Su-qin; Zhou, Qun; Lu, Wen-guan

2012-08-01

The objective of the present study is to analyze different products of Guilin watermelon frost by Fourier transform infrared spectroscopy (FTIR), second derivative infrared spectroscopy and two-dimensional correlation spectroscopy (2D-IR) under thermal perturbation. The structural information of the samples indicates that samples from the same factory but of different brands had some dissimilarities in the IR spectra, and the type and content of accessories of them were different compared with conventional IR spectra of samples, peaks at 638 and 616 cm(-1) all arise from anhydrous sodium sulfate in watermelon frost spray and watermelon frost capsule; the characteristic absorption peaks of the sucrose, dextrin or other accessories can be seen clearly in the spectra of watermelon frost throat-clearing buccal tablets, watermelon frost throat tablets and watermelon frost lozenge. And the IR spectra of watermelon frost lozenge is very similar to the IR spectra of sucrose, so it can be easily proved that the content of sucrose in watermelon frost lozenge is high. In the 2D-IR correlation spectra, the samples presented the differences in the position, number and relative intensity of autopeaks and correlation peak clusters. Consequently, the macroscopical fingerprint characters of FTIR, second derivative infrared spectra and 2D-IR spectra can not only provide the information about main chemical constituents in medical materials, but also analyze and identify the type and content of accessories in Guilin watermelon frost. In conclusion, the multi-steps IR macro-fingerprint method is rapid, effective, visual and accurate for pharmaceutical research.

Geographic identification of Boletus mushrooms by data fusion of FT-IR and UV spectroscopies combined with multivariate statistical analysis

NASA Astrophysics Data System (ADS)

Yao, Sen; Li, Tao; Li, JieQing; Liu, HongGao; Wang, YuanZhong

2018-06-01

Boletus griseus and Boletus edulis are two well-known wild-grown edible mushrooms which have high nutrition, delicious flavor and high economic value distributing in Yunnan Province. In this study, a rapid method using Fourier transform infrared (FT-IR) and ultraviolet (UV) spectroscopies coupled with data fusion was established for the discrimination of Boletus mushrooms from seven different geographical origins with pattern recognition method. Initially, the spectra of 332 mushroom samples obtained from the two spectroscopic techniques were analyzed individually and then the classification performance based on data fusion strategy was investigated. Meanwhile, the latent variables (LVs) of FT-IR and UV spectra were extracted by partial least square discriminant analysis (PLS-DA) and two datasets were concatenated into a new matrix for data fusion. Then, the fusion matrix was further analyzed by support vector machine (SVM). Compared with single spectroscopic technique, data fusion strategy can improve the classification performance effectively. In particular, the accuracy of correct classification of SVM model in training and test sets were 99.10% and 100.00%, respectively. The results demonstrated that data fusion of FT-IR and UV spectra can provide higher synergic effect for the discrimination of different geographical origins of Boletus mushrooms, which may be benefit for further authentication and quality assessment of edible mushrooms.

Geographic identification of Boletus mushrooms by data fusion of FT-IR and UV spectroscopies combined with multivariate statistical analysis.

PubMed

Yao, Sen; Li, Tao; Li, JieQing; Liu, HongGao; Wang, YuanZhong

2018-06-05

Boletus griseus and Boletus edulis are two well-known wild-grown edible mushrooms which have high nutrition, delicious flavor and high economic value distributing in Yunnan Province. In this study, a rapid method using Fourier transform infrared (FT-IR) and ultraviolet (UV) spectroscopies coupled with data fusion was established for the discrimination of Boletus mushrooms from seven different geographical origins with pattern recognition method. Initially, the spectra of 332 mushroom samples obtained from the two spectroscopic techniques were analyzed individually and then the classification performance based on data fusion strategy was investigated. Meanwhile, the latent variables (LVs) of FT-IR and UV spectra were extracted by partial least square discriminant analysis (PLS-DA) and two datasets were concatenated into a new matrix for data fusion. Then, the fusion matrix was further analyzed by support vector machine (SVM). Compared with single spectroscopic technique, data fusion strategy can improve the classification performance effectively. In particular, the accuracy of correct classification of SVM model in training and test sets were 99.10% and 100.00%, respectively. The results demonstrated that data fusion of FT-IR and UV spectra can provide higher synergic effect for the discrimination of different geographical origins of Boletus mushrooms, which may be benefit for further authentication and quality assessment of edible mushrooms. Copyright © 2018 Elsevier B.V. All rights reserved.

Semi-quantitative analysis of FT-IR spectra of humic fractions of nine US soils

USDA-ARS?s Scientific Manuscript database

Fourier Transform Infrared Spectroscopy (FT-IR) is a simple and fast tool for characterizing soil organic matter. However, most FT-IR spectra are only analyzed qualitatively. In this work, we prepared mobile humic acid (MHA) and recalcitrant calcium humate (CaHA) from nine soils collected from six ...

Analysis of bacteria on steel surfaces using reflectance micro-Fourier transform infrared spectroscopy.

PubMed

Ojeda, Jesús J; Romero-González, María E; Banwart, Steven A

2009-08-01

Reflectance micro-Fourier transform infrared (FT-IR) analysis has been applied to characterize biofilm formation of Aquabacterium commune, a common microorganism present on drinking water distribution systems, onto the increasingly popular pipe material stainless steel EN1.4307. The applicability of the reflectance micro-FT-IR technique for analyzing the bacterial functional groups is discussed, and the results are compared to spectra obtained using more conventional FT-IR techniques: transmission micro-FT-IR, attenuated transmitted reflectance (ATR), and KBr pellets. The differences between the infrared spectra of wet and dried bacteria, as well as free versus attached bacteria, are also discussed. The spectra obtained using reflectance micro-FT-IR spectroscopy were comparable to those obtained using other FT-IR techniques. The absence of sample preparation, the potential to analyze intact samples, and the ability to characterize opaque and thick samples without the need to transfer the bacterial samples to an infrared transparent medium or produce a pure culture were the main advantages of reflectance micro-FT-IR spectroscopy.

Emission FTIR analyses of thin microscopic patches of jet fuel residue deposited on heated metal surface

NASA Technical Reports Server (NTRS)

Lauer, J. L.; Vogel, P.

1984-01-01

Deposits laid down in patches on metal strips in a high pressure/high temperature fuel system simulator operated with aerated fuel at varying flow rates were analyzed by emission FTIR in terms of functional groups. Significant differences were found in the spectra and amounts of deposits derived from fuels to which small concentrations of oxygen-, nitrogen-, or sulfur-containing heterocyclics or metal naphthenates were added. The spectra of deposits generated on strips by heating fuels and air in a closed container were very different from those of the flowing fluid deposits. One such closed-container dodecane deposit on silver gave a strong surface-enhanced Raman spectrum.

An investigation of indomethacin-nicotinamide cocrystal formation induced by thermal stress in the solid or liquid state.

PubMed

Lin, Hong-Liang; Zhang, Gang-Chun; Huang, Yu-Ting; Lin, Shan-Yang

2014-08-01

The impact of thermal stress on indomethacin (IMC)-nicotinamide (NIC) cocrystal formation with or without neat cogrinding was investigated using differential scanning calorimetry (DSC), Fourier transform infrared (FTIR) microspectroscopy, and simultaneous DSC-FTIR microspectroscopy in the solid or liquid state. Different evaporation methods for preparing IMC-NIC cocrystals were also compared. The results indicated that even after cogrinding for 40 min, the FTIR spectra for all IMC-NIC ground mixtures were superimposable on the FTIR spectra of IMC and NIC components, suggesting there was no cocrystal formation between IMC and NIC after cogrinding. However, these IMC-NIC ground mixtures appear to easily undergo cocrystal formation after the application of DSC determination. Under thermal stress induced by DSC, the amount of cocrystal formation increased with increasing cogrinding time. Moreover, simultaneous DSC-FTIR microspectroscopy was a useful one-step technique to induce and clarify the thermal-induced stepwise mechanism of IMC-NIC cocrystal formation from the ground mixture in real time. Different solvent evaporation rates induced by thermal stress significantly influenced IMC-NIC cocrystal formation in the liquid state. In particular, microwave heating may promote IMC-NIC cocrystal formation in a short time. © 2014 Wiley Periodicals, Inc. and the American Pharmacists Association.

Fourier transform infrared spectroscopy of DNA from Borrelia burgdorferi sensu lato and Ixodes ricinus ticks

NASA Astrophysics Data System (ADS)

Muntean, Cristina M.; Stefan, Razvan; Bindea, Maria; Cozma, Vasile

2013-06-01

In this work we present a method for detection of motile and immotile Borrelia burgdorferi genomic DNA, in relation with infectious and noninfectious spirochetes. An FT-IR study of DNA isolated from B. burgdorferi sensu lato strains and from positive and negative Ixodes ricinus ticks, respectively, is reported. Motile bacterial cells from the species B. burgdorferi sensu stricto, Borrelia garinii and Borrelia afzelii were of interest. Also, FT-IR absorbance spectra of DNA from immotile spirochetes of B. burgdorferi sensu stricto, in the absence and presence of different antibiotics (doxycycline, erythromycin, gentamicin, penicillin V or phenoxymethylpenicillin, tetracycline, respectively) were investigated. FT-IR spectra, providing a high molecular structural information, have been analyzed in the wavenumber range 400-1800 cm-1. FT-IR signatures, spectroscopic band assignments and structural interpretations of these DNAs are reported. Spectral differences between FT-IR absorbances of DNAs from motile bacterial cells and immotile spirochetes, respectively, have been found. Particularly, alterations of the sugar-phosphate B-form chain in the case of DNA from Borrelia immotile cells, as compared with DNA from B. burgdorferi sensu lato motile cells have been observed. Based on this work, specific B. burgdorferi sensu lato and I. ricinus DNA-ligand interactions, respectively, might be further investigated using Fourier transform infrared spectroscopy.

Structural changes that occur upon photolysis of the Fe(II)a3 - CO complex in the cytochrome ba3-oxidase of Thermus thermophilus: A combined X-ray crystallographic and infrared spectral study demonstrates CO binding to CuB

PubMed Central

Liu, Bin; Zhang, Yang; Sage, J. Timothy; Soltis, S. Michael; Doukov, Tzanko; Chen, Ying; Stout, C. David; Fee, James A.

2012-01-01

The purpose of the work was to provide a crystallographic demonstration of the venerable idea that CO photolyzed from ferrous heme-a3 moves to the nearby cuprous ion in the cytochrome c oxidases. Crystal structures of CO-bound cytochrome ba3-oxidase from Thermus thermophilus, determined at ~ 2.8 – 3.2 Å resolution, reveal a Fe-C distance of ~2.0 Å, a Cu-O distance of 2.4 Å and a Fe-C-O angle of ~126°. Upon photodissociation at 100 K, X-ray structures indicate loss of Fea3-CO and appearance of CuB-CO having a Cu-C distance of ~1.9 Å and an O-Fe distance of ~2.3 Å. Absolute FTIR spectra recorded from single crystals of reduced ba3–CO that had not been exposed to X-ray radiation, showed several peaks around 1975 cm−1; after photolysis at 100 K, the absolute FTIR spectra also showed a significant peak at 2050 cm−1. Analysis of the “light’ minus ‘dark’ difference spectra showed four very sharp CO stretching bands at 1970 cm−1, 1977 cm−1, 1981 cm−1, and 1985 cm−1, previously assigned to the Fea3-CO complex, and a significantly broader CO stretching band centered at ~2050 cm−1, previously assigned to the CO stretching frequency of CuB bound CO. As expected for light propagating along the tetragonal axis of the P43212 space group, the single crystal spectra exhibit negligible dichroism. Absolute FTIR spectrometry of a CO-laden ba3 crystal, exposed to an amount of X-ray radiation required to obtain structural data sets before FTIR characterization, showed a significant signal due to photogenerated CO2 at 2337 cm−1 and one from traces of CO at 2133 cm−1; while bands associated with CO bound to either Fea3 or to CuB in “light” minus “dark” FTIR difference spectra shifted and broadened in response to X-ray exposure. In spite of considerable radiation damage to the crystals, both X-ray analysis at 2.8 and 3.2 Å and FTIR spectra support the long-held position that photolysis of Fea3-CO in cytochrome c oxidases leads to significant trapping of the CO on the CuB atom; Fea3 and CuB ligation, at the resolutions reported here, are otherwise unaltered. PMID:22226917

Rapid discrimination of cultivated Codonopsis lanceolata in different ages by FT-IR and 2DCOS-IR

NASA Astrophysics Data System (ADS)

Zhu, Yun; Xu, Chang-hua; Huang, Jian; Li, Guo-yu; Liu, Xin-Hu; Sun, Su-qin; Wang, Jin-hui

2014-07-01

Deodeok (Codonopsis lanceolata) root, a traditional Chinese herbal medicine, has been used to treat lung ailments, rheumatism, menstrual disturbance and bruises with a long history in China and some other Asian countries. In this study, four types of Deodeok with different growth years were discriminated and identified by a Tri-step infrared spectroscopy method (Fourier transform-infrared spectroscopy (conventional FT-IR) coupled with second derivative infrared spectroscopy (SD-IR) and two dimensional correlation infrared spectroscopy(2DCOS-IR) under thermal perturbation. Although only small differences were found in the FT-IR spectra of the samples, the positions and intensities of peaks around 1736, 1634, 1246, 1055, 1033, 818, 779 cm-1 could be considered as the key factors for discriminating them. The differences among them were amplified by their SD-IR spectra. The 2DCOS-IR spectra provided obvious dynamic chemical structure information of Deodeok samples, which present different particular auto peak clusters in the range of 875-1130 cm-1 and 1170-1630 cm-1, respectively. It was demonstrated that the content of triterpene were decreasing when C. lanceolata were growing older, but the relative content of saccharides initially increased and decreased significantly afterwards. It indicated a general trend that the content of polysaccharides accumulated with increasing years. Specifically, the content of polysaccharides accumulated in the root of 2-year-old plant was the lowest, 4-years-old was the highest, and then the content decreased gradually. Furthermore, according to the differences of locations and intensities of auto-peaks in 2D-IR spectra, the integral changes of components were revealed. This study offers a promising method inherent with cost-effective and time-saving to characterize and discriminate the complicated system like Deodeok.

Analysis and classification of normal and pathological skin tissue spectra using neural networks

NASA Astrophysics Data System (ADS)

Bruch, Reinhard F.; Afanasyeva, Natalia I.; Gummuluri, Satyashree

2000-07-01

An innovative spectroscopic diagnostic method has been developed for investigation of different regions of normal human skin tissue, as well as cancerous and precancerous conditions in vivo, ex vivo and in vitro. This new method is a combination of fiber-optical evanescent wave Fourier Transform infrared (FEW-FTIR) spectroscopy and fiber optic techniques using low-loss, highly flexible and nontoxic fiber optical sensors. The FEW-FTIR technique is nondestructive and very sensitive to changes of vibrational spectra in the IR region without heating and staining and thus altering the skin tissue. A special software package was developed for the treatment of the spectra. This package includes a database, programs for data preparation and presentation, and neural networks for classification of disease states. An unsupervised neural competitive learning neural network is implemented for skin cancer diagnosis. In this study, we have investigated and classified skin tissue in the range of 1400 to 1800 cm-1 using these programs. The results of our surface analysis of skin tissue are discussed in terms of molecular structural similarities and differences as well as in terms of different skin states represented by eleven different skin spectra classes.

ATR-FTIR spectroscopy reveals polycyclic aromatic hydrocarbon contamination despite relatively pristine site characteristics: Results of a field study in the Niger Delta.

PubMed

Obinaju, Blessing E; Martin, Francis L

2016-01-01

Fourier-transform infrared (FTIR) spectroscopy is an emerging technique to detect biochemical alterations in biological tissues, particularly changes due to sub-lethal exposures to environmental contaminants. We have previously shown the potential of attenuated total reflection FTIR (ATR-FTIR) spectroscopy to detect real-time exposure to contaminants in sentinel organisms as well as the potential to relate spectral alterations to the presence of specific environmental agents. In this study based in the Niger Delta (Nigeria), changes occurring in fish tissues as a result of polycyclic aromatic hydrocarbon (PAH) exposure at contaminated sites are compared to the infrared (IR) spectra of the tissues obtained from a relatively pristine site. Multivariate analysis revealed that PAH contamination could be occurring at the pristine site, based on the IR spectra and significant (P<0.0001) differences between sites. The study provides evidence of the IR spectroscopy techniques' sensitivity and supports their potential application in environmental biomonitoring. Copyright © 2016 Elsevier Ltd. All rights reserved.

Honey bee odorant-binding protein 14: effects on thermal stability upon odorant binding revealed by FT-IR spectroscopy and CD measurements.

PubMed

Schwaighofer, Andreas; Kotlowski, Caroline; Araman, Can; Chu, Nam; Mastrogiacomo, Rosa; Becker, Christian; Pelosi, Paolo; Knoll, Wolfgang; Larisika, Melanie; Nowak, Christoph

2014-03-01

In the present work, we study the effect of odorant binding on the thermal stability of honey bee (Apis mellifera L.) odorant-binding protein 14. Thermal denaturation of the protein in the absence and presence of different odorant molecules was monitored by Fourier transform infrared spectroscopy (FT-IR) and circular dichroism (CD). FT-IR spectra show characteristic bands for intermolecular aggregation through the formation of intermolecular β-sheets during the heating process. Transition temperatures in the FT-IR spectra were evaluated using moving-window 2D correlation maps and confirmed by CD measurements. The obtained results reveal an increase of the denaturation temperature of the protein when bound to an odorant molecule. We could also discriminate between high- and low-affinity odorants by determining transition temperatures, as demonstrated independently by the two applied methodologies. The increased thermal stability in the presence of ligands is attributed to a stabilizing effect of non-covalent interactions between odorant-binding protein 14 and the odorant molecule.

FT-IR SOLUTION SPECTRA OF PROPYL SULFIDE, PROPYL SULFOXIDE, AND PROPYL SULFONE

EPA Science Inventory

FT-IR spectra were obtained of 0.5% volumetric solutions of propyl sulfide, propyl sulfoxide, and propyl sulfone in hexane, CCl4, CS2, and CHCl3 to assist in the assignment of FT-IR-PAS spectra of propyl sulfoxide sorbed within the structure of several peats and onto cellulose. T...

Comparison between infrared and Raman spectroscopic analysis of maturing rabbit cortical bone.

PubMed

Turunen, Mikael J; Saarakkala, Simo; Rieppo, Lassi; Helminen, Heikki J; Jurvelin, Jukka S; Isaksson, Hanna

2011-06-01

The molecular composition of the organic and inorganic matrices of bone undergoes alterations during maturation. The aim of this study was to compare Fourier transform infrared (FT-IR) and near-infrared (NIR) Raman microspectroscopy techniques for characterization of the composition of growing and developing bone from young to skeletally mature rabbits. Moreover, the specificity and differences of the techniques for determining bone composition were clarified. The humeri of female New Zealand White rabbits, with age range from young to skeletally mature animals (four age groups, n = 7 per group), were studied. Spectral peak areas, intensities, and ratios related to organic and inorganic matrices of bone were analyzed and compared between the age groups and between FT-IR and Raman microspectroscopic techniques. Specifically, the degree of mineralization, type-B carbonate substitution, crystallinity of hydroxyapatite (HA), mineral content, and collagen maturity were examined. Significant changes during maturation were observed in various compositional parameters with one or both techniques. Overall, the compositional parameters calculated from the Raman spectra correlated with analogous parameters calculated from the IR spectra. Collagen cross-linking (XLR), as determined through peak fitting and directly from the IR spectra, were highly correlated. The mineral/matrix ratio in the Raman spectra was evaluated with multiple different peaks representing the organic matrix. The results showed high correlation with each other. After comparison with the bone mineral density (BMD) values from micro-computed tomography (micro-CT) imaging measurements and crystal size from XRD measurements, it is suggested that Raman microspectroscopy is more sensitive than FT-IR microspectroscopy for the inorganic matrix of the bone. In the literature, similar spectroscopic parameters obtained with FT-IR and NIR Raman microspectroscopic techniques are often compared. According to the present results, however, caution is required when performing this kind of comparison.

Application of Fourier Transform Infrared Spectra (FTIR) Fingerprint in the Quality Control of Mineral Chinese Medicine Limonitum.

PubMed

Liu, Sheng-jin; Yang, Huan; Wu, De-kang; Xu, Chun-xiang; Lin, Rui-chao; Tian, Jin-gai; Fang, Fang

2015-04-01

In the present paper, the fingerprint of Limonitum (a mineral Chinese medicine) by FTIR was established, and the spectrograms among crude samples, processed one and the adulterant sample were compared. Eighteen batches of Limonitum samples from different production areas were analyzed and the angle cosine value of transmittance (%) of common peaks was calculated to get the similarity of the FTIR fingerprints. The result showed that the similarities and the coefficients of the samples were all more than 0.90. The processed samples revealed significant differences compared with the crude one. This study analyzed the composition characteristics of Limonitum in FTIR fingerprint, and it was simple and fast to distinguish the crude, processed and the counterfeit samples. The FTIR fingerprints provide a new method for evaluating the quality of Limonitum.

Quantitative determination of amorphous cyclosporine in crystalline cyclosporine samples by Fourier transform infrared spectroscopy.

PubMed

Bertacche, Vittorio; Pini, Elena; Stradi, Riccardo; Stratta, Fabio

2006-01-01

The purpose of this study is the development of a quantification method to detect the amount of amorphous cyclosporine using Fourier transform infrared (FTIR) spectroscopy. The mixing of different percentages of crystalline cyclosporine with amorphous cyclosporine was used to obtain a set of standards, composed of cyclosporine samples characterized by different percentages of amorphous cyclosporine. Using a wavelength range of 450-4,000 cm(-1), FTIR spectra were obtained from samples in potassium bromide pellets and then a partial least squares (PLS) model was exploited to correlate the features of the FTIR spectra with the percentage of amorphous cyclosporine in the samples. This model gave a standard error of estimate (SEE) of 0.3562, with an r value of 0.9971 and a standard error of prediction (SEP) of 0.4168, which derives from the cross validation function used to check the precision of the model. Statistical values reveal the applicability of the method to the quantitative determination of amorphous cyclosporine in crystalline cyclosporine samples.

An empirical evaluation of three vibrational spectroscopic methods for detection of aflatoxins in maize.

PubMed

Lee, Kyung-Min; Davis, Jessica; Herrman, Timothy J; Murray, Seth C; Deng, Youjun

2015-04-15

Three commercially available vibrational spectroscopic techniques, including Raman, Fourier transform near infrared reflectance (FT-NIR), and Fourier transform infrared (FTIR) were evaluated to help users determine the spectroscopic method best suitable for aflatoxin analysis in maize (Zea mays L.) grain based on their relative efficiency and predictive ability. Spectral differences of Raman and FTIR spectra were more marked and pronounced among aflatoxin contamination groups than those of FT-NIR spectra. From the observations and findings in our current and previous studies, Raman and FTIR spectroscopic methods are superior to FT-NIR method in terms of predictive power and model performance for aflatoxin analysis and they are equally effective and accurate in predicting aflatoxin concentration in maize. The present study is considered as the first attempt to assess how spectroscopic techniques with different physical processes can influence and improve accuracy and reliability for rapid screening of aflatoxin contaminated maize samples. Copyright © 2014 Elsevier Ltd. All rights reserved.

Comparative evaluation of bioactivity of crystalline trypsin for drying by Fourier-transformed infrared spectroscopy.

PubMed

Otsuka, Makoto; Fukui, Yuya; Ozaki, Yukihiro

2009-03-01

The purpose of this study was to evaluate the enzymatic stability of colloidal trypsin powder during heating in a solid-state by using Fourier transform infrared (FT-IR) spectra with chemoinformatics and generalized two-dimensional (2D) correlation spectroscopy. Colloidal crystalline trypsin powders were heated using differential scanning calorimetry. The enzymatic activity of trypsin was assayed by the kinetic degradation method. Spectra of 10 calibration sample sets were recorded three times with a FT-IR spectrometer. The maximum intensity at 1634cm(-1) of FT-IR spectra and enzymatic activity of trypsin decreased as the temperature increased. The FT-IR spectra of trypsin samples were analyzed by a principal component regression analysis (PCR). A plot of the calibration data obtained was made between the actual and predicted trypsin activity based on a two-component model with gamma(2)=0.962. On the other hand, a 2D method was applied to FT-IR spectra of heat-treated trypsin. The result was consistent with that of the chemoinformetrical method. The results for deactivation of colloidal trypsin powder by heat-treatment indicated that nano-structure of crystalline trypsin changed by heating reflecting that the beta-sheet was mainly transformed, since the peak at 1634cm(-1) decreased with dehydration. The FT-IR chemoinformetrical method allows for a solid-state quantitative analysis of the bioactivity of the bulk powder of trypsin during drying.

FT-IR spectra of the anti-HIV nucleoside analogue d4T (Stavudine). Solid state simulation by DFT methods and scaling by different procedures

NASA Astrophysics Data System (ADS)

Alcolea Palafox, M.; Kattan, D.; Afseth, N. K.

2018-04-01

A theoretical and experimental vibrational study of the anti-HIV d4T (stavudine or Zerit) nucleoside analogue was carried out. The predicted spectra in the three most stable conformers in the biological active anti-form of the isolated state were compared. Comparison of the conformers with those of the natural nucleoside thymidine was carried out. The calculated spectra were scaled by using different scaling procedures and three DFT methods. The TLSE procedure leads to the lowest error and is thus recommended for scaling. With the population of these conformers the IR gas-phase spectra were predicted. The crystal unit cell of the different polymorphism forms of d4T were simulated through dimer forms by using DFT methods. The scaled spectra of these dimer forms were compared. The FT-IR spectrum was recorded in the solid state in the 400-4000 cm-1 range. The respective vibrational bands were analyzed and assigned to different normal modes of vibration by comparison with the scaled vibrational values of the different dimer forms. Through this comparison, the polymorphous form of the solid state sample was identified. The study indicates that d4T exist only in the ketonic form in the solid state. The results obtained were in agreement with those determined in related anti-HIV nucleoside analogues.

Pectin functionalised by fatty acids: Diffuse reflectance infrared Fourier transform (DRIFT) spectroscopic characterisation

NASA Astrophysics Data System (ADS)

Kamnev, Alexander A.; Calce, Enrica; Tarantilis, Petros A.; Tugarova, Anna V.; De Luca, Stefania

2015-01-01

Chemically modified pectin derivatives obtained by partial esterification of its hydroxyl moieties with fatty acids (FA; oleic, linoleic and palmitic acids), as well as the initial apple peel pectin were comparatively characterised using diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy. Characteristic changes observed in DRIFT spectra in going from pectin to its FA esters are related to the corresponding chemical modifications. Comparing the DRIFT spectra with some reported data on FTIR spectra of the same materials measured in KBr or NaCl matrices has revealed noticeable shifts of several polar functional groups both in pectin and in its FA-esterified products induced by the halide salts. The results obtained have implications for careful structural analyses of biopolymers with hydrophilic functional groups by means of different FTIR spectroscopic methodologies.

Spectroscopic investigation of interaction between mangiferin and bovine serum albumin

NASA Astrophysics Data System (ADS)

Lin, Hui; Lan, Jingfeng; Guan, Min; Sheng, Fenling; Zhang, Haixia

2009-09-01

The mechanism of interaction between mangiferin (MA) and bovine serum albumin (BSA) in aqueous solution was investigated by fluorescence spectra, synchronous fluorescence spectra, absorbance spectra and Fourier transform infrared (FT-IR) spectroscopy. The binding constants and binding sites of MA to BSA at different reaction times were calculated. And the distance between MA and BSA was estimated to be 5.20 nm based on Föster's theory. In addition, synchronous fluorescence and FT-IR measurements revealed that the secondary structures of the protein changed after the interaction of MA with BSA. As a conclusion, the interaction between the anti-diabetes Chinese medicine MA and BSA may provide some significant information for the mechanism of the traditional chinese medicine MA on the protein level to cure diabetes or other diseases.

Application of Fourier transform infrared spectroscopy and chemometrics for differentiation of Salmonella enterica serovar Enteritidis phage types.

PubMed

Preisner, Ornella; Guiomar, Raquel; Machado, Jorge; Menezes, José Cardoso; Lopes, João Almeida

2010-06-01

Fourier transform infrared (FT-IR) spectroscopy and chemometric techniques were used to discriminate five closely related Salmonella enterica serotype Enteritidis phage types, phage type 1 (PT1), PT1b, PT4b, PT6, and PT6a. Intact cells and outer membrane protein (OMP) extracts from bacterial cell membranes were subjected to FT-IR analysis in transmittance mode. Spectra were collected over a wavenumber range from 4,000 to 600 cm(-1). Partial least-squares discriminant analysis (PLS-DA) was used to develop calibration models based on preprocessed FT-IR spectra. The analysis based on OMP extracts provided greater separation between the Salmonella Enteritidis PT1-PT1b, PT4b, and PT6-PT6a groups than the intact cell analysis. When these three phage type groups were considered, the method based on OMP extract FT-IR spectra was 100% accurate. Moreover, complementary local models that considered only the PT1-PT1b and PT6-PT6a groups were developed, and the level of discrimination increased. PT1 and PT1b isolates were differentiated successfully with the local model using the entire OMP extract spectrum (98.3% correct predictions), whereas the accuracy of discrimination between PT6 and PT6a isolates was 86.0%. Isolates belonging to different phage types (PT19, PT20, and PT21) were used with the model to test its robustness. For the first time it was demonstrated that FT-IR analysis of OMP extracts can be used for construction of robust models that allow fast and accurate discrimination of different Salmonella Enteritidis phage types.

Evaluation of Fourier transform infrared (FT-IR) spectroscopy and chemometrics as a rapid approach for sub-typing Escherichia coli O157:H7 isolates.

PubMed

Davis, R; Paoli, G; Mauer, L J

2012-09-01

The importance of tracking outbreaks of foodborne illness and the emergence of new virulent subtypes of foodborne pathogens have created the need for rapid and reliable sub-typing methods for Escherichia coli O157:H7. Fourier transform infrared (FT-IR) spectroscopy coupled with multivariate statistical analyses was used for sub-typing 30 strains of E. coli O157:H7 that had previously been typed by multilocus variable number tandem repeat analysis (MLVA) and pulsed field gel electrophoresis (PFGE). Hierarchical cluster analysis (HCA) and canonical variate analysis (CVA) of the FT-IR spectra resulted in the clustering of the same or similar MLVA types and separation of different MLVA types of E. coli O157:H7. The developed FT-IR method showed better discriminatory power than PFGE in sub-typing E. coli O157:H7. Results also indicated the spectral relatedness between different outbreak strains. However, the grouping of some strains was not in complete agreement with the clustering based on PFGE and MLVA. Additionally, HCA of the spectra differentiated the strains into 30 sub-clusters, indicating the high specificity and suitability of the method for strain level identification. Strains were also classified (97% correct) based on the type of Shiga toxin present using CVA of the spectra. This study demonstrated that FT-IR spectroscopy is suitable for rapid (≤16 h) and economical sub-typing of E. coli O157:H7 with comparable accuracy to MLVA typing. This is the first report of using an FT-IR-based method for sub-typing E. coli O157:H7. Copyright © 2012 Elsevier Ltd. All rights reserved.

Prospective pilot study to detect dogs with non food-induced canine atopic dermatitis using Fourier transform infrared spectroscopy.

PubMed

Bruet, Vincent; Dumon, Henri; Bourdeau, Patrick; Desfontis, Jean-Claude; Martin, Lucile

2016-10-01

The diagnosis of canine atopic dermatitis (CAD) remains challenging due to the lack of a simple biomarker or metabolic profile. In human medicine, Fourier transform infrared spectroscopy (FTIR) is an analytical technique used for several diseases. It requires a small amount of sample and allows the identification of structural moieties of biomolecules on the basis of their infrared absorption, with limited sample pretreatment. The aim of the study was to evaluate the diagnostic value of FTIR. Three groups were tested: 21 dogs with non food-induced CAD (NFICAD), 16 dogs with inflammatory conditions of various origins but without allergic dermatoses (OD) and 10 healthy dogs (H). Peripheral blood was collected and spectra were acquired with a FTIR spectrophotometer. A principal component analysis (PCA) was performed on the full wavenumber spectra (4000-600/cm), followed by a Fisher discriminant analysis (DA) to assess the differences between the three groups. The PCA followed by the DA of whole spectra showed significant differences between the three groups. These results suggest that by using the FTIR method, dogs with NFICAD can be differentiated from healthy dogs and dogs with nonallergic inflammation. There was no overlap between the spectral data of the three groups indicating that NFICAD dogs were correctly segregated from the H and OD groups. A study on a larger cohort including common pruritic skin diseases is necessary to confirm these initial results and the relevance of this diagnostic technique. © 2016 ESVD and ACVD.

Optical diagnosis of actinic cheilitis by infrared spectroscopy.

PubMed

das Chagas E Silva de Carvalho, Luis Felipe; Pereira, Thiago Martini; Magrini, Taciana Depra; Cavalcante, Ana Sueli Rodrigues; da Silva Martinho, Herculano; Almeida, Janete Dias

2016-12-01

Actinic cheilitis (AC) is considered a potentially malignant disorder of the lip. Biomolecular markers study is important to understand malignant transformation into squamous cell carcinoma. Fourier transform infra red (FT-IR) spectroscopy was used to analyze AC in this study. The aim of the study was to evaluate if FT-IR spectral regions of nucleic acids and collagen can help in early diagnosis of malignant transformation. Tissues biopsies of 14 patients diagnosed with AC and 14 normal tissues were obtained. FT-IR spectra were measured at five different points resulting in 70 spectra of each. Analysis of Principal components analysis (PCA) and linear discrimination analysis (LDA) model were also used. In order to verify the statistical difference in the spectra, Mann-Whitney U test was performed in each variable (wavenumber) with p-value <0.05. After the Mann-Whitney U test the vibrational modes of CO (Collagen 1), PO2 (Nucleic Acids) and CO asymmetric (Triglycerides/Lipids) were observed as a possible spectral biomarker. These bands were chosen because they represent the vibrational modes related to collagen and DNA, which are supposed to be changed in AC samples. Based on the PCA-LDA results, the predictive model corresponding to the area under the curve was 0.91 for the fingerprint region and 0.83 for the high wavenumber region, showing the greater accuracy of the test. FT-IR changes in collagen and nucleic acids could be used as molecular biomarkers for malignant transformation. Copyright © 2016 Elsevier B.V. All rights reserved.

Light Absorption and Excitation-Emission Fluorescence of Urban Organic Aerosol Components and Their Relationship to Chemical Structure.

PubMed

Chen, Qingcai; Ikemori, Fumikazu; Mochida, Michihiro

2016-10-18

The present study used a combination of solvent and solid-phase extractions to fractionate organic compounds with different polarities from total suspended particulates in Nagoya, Japan, and their optical characteristics were obtained on the basis of their UV-visible absorption spectra and excitation-emission matrices (EEMs). The relationship between their optical characteristics and chemical structures was investigated based on high-resolution aerosol mass spectra (HR-AMS spectra), soft ionization mass spectra and Fourier transform infrared (FT-IR) spectra. The major light-absorption organics were less polar organic fractions, which tended to have higher mass absorption efficiencies (MAEs) and lower wavelength dependent Ångström exponents (Å) than the more polar organic fractions. Correlation analyses indicate that organic compounds with O and N atoms may contribute largely to the total light absorption and fluorescence of the organic aerosol components. The extracts from the aerosol samples were further characterized by a classification of the EEM profiles using a PARAFAC model. Different fluorescence components in the aerosol organic EEMs were associated with specific AMS ions and with different functional groups from the FT-IR analysis. These results may be useful to determine and further classify the chromophores in atmospheric organic aerosols using EEM spectroscopy.

Application of FTIR Spectroscopy for Assessment of Green Coffee Beans According to Their Origin

NASA Astrophysics Data System (ADS)

Obeidat, S. M.; Hammoudeh, A. Y.; Alomary, A. A.

2018-01-01

Samples of green coffee beans originating from five different countries were ground and analyzed using FTIR spectra in the region of 600-4000 cm-1. Successful discrimination of each coffee type based on their origin was achieved applying a PCA algorithm on the obtained IR spectra for all samples. PCA loading plots show that the IR bands at 2850, 2920, and 1745 cm-1 corresponding to the symmetric, and antisymmetric vibrations of CH2 and the stretching vibration of C=O bond in ester, respectively, are the most significant peaks in distinguishing the origin of the above coffee samples.

Importance of tissue preparation methods in FTIR micro-spectroscopical analysis of biological tissues: 'traps for new users'.

PubMed

Zohdi, Vladislava; Whelan, Donna R; Wood, Bayden R; Pearson, James T; Bambery, Keith R; Black, M Jane

2015-01-01

Fourier Transform Infrared (FTIR) micro-spectroscopy is an emerging technique for the biochemical analysis of tissues and cellular materials. It provides objective information on the holistic biochemistry of a cell or tissue sample and has been applied in many areas of medical research. However, it has become apparent that how the tissue is handled prior to FTIR micro-spectroscopic imaging requires special consideration, particularly with regards to methods for preservation of the samples. We have performed FTIR micro-spectroscopy on rodent heart and liver tissue sections (two spectroscopically very different biological tissues) that were prepared by desiccation drying, ethanol substitution and formalin fixation and have compared the resulting spectra with that of fully hydrated freshly excised tissues. We have systematically examined the spectra for any biochemical changes to the native state of the tissue caused by the three methods of preparation and have detected changes in infrared (IR) absorption band intensities and peak positions. In particular, the position and profile of the amide I, key in assigning protein secondary structure, changes depending on preparation method and the lipid absorptions lose intensity drastically when these tissues are hydrated with ethanol. Indeed, we demonstrate that preserving samples through desiccation drying, ethanol substitution or formalin fixation significantly alters the biochemical information detected using spectroscopic methods when compared to spectra of fresh hydrated tissue. It is therefore imperative to consider tissue preparative effects when preparing, measuring, and analyzing samples using FTIR spectroscopy.

Potential Second-Harmonic Ghost Bands in Fourier Transform Infrared (FT-IR) Difference Spectroscopy of Proteins.

PubMed

Ito, Shota; Kandori, Hideki; Lorenz-Fonfria, Victor A

2018-06-01

Fourier transform infrared (FT-IR) difference absorption spectroscopy is a common method for studying the structural and dynamical aspects behind protein function. In particular, the 2800-1800 cm -1 spectral range has been used to obtain information about internal (deuterated) water molecules, as well as site-specific details about cysteine residues and chemically modified and artificial amino acids. Here, we report on the presence of ghost bands in cryogenic light-induced FT-IR difference spectra of the protein bacteriorhodopsin. The presence of these ghost bands can be particularly problematic in the 2800-1900 cm -1 region, showing intensities similar to O-D vibrations from water molecules. We demonstrate that they arise from second harmonics from genuine chromophore bands located in the 1400-850 cm -1 region, generated by double-modulation artifacts caused from reflections of the IR beam at the sample and at the cryostat windows back to the interferometer (inter-reflections). The second-harmonic ghost bands can be physically removed by placing an optical filter of suitable cutoff in the beam path, but at the cost of losing part of the multiplexing advantage of FT-IR spectroscopy. We explored alternatives to the use of optical filters. Tilting the cryostat windows was effective in reducing the intensity of the second harmonic artifacts but tilting the sample windows was not, presumably by their close proximity to the focal point of the IR beam. We also introduce a simple numerical post-processing approach that can partially, but not fully, correct for second-harmonic ghost bands in FT-IR difference spectra.

Serum-based diagnostic prediction of oral submucous fibrosis using FTIR spectrometry

NASA Astrophysics Data System (ADS)

Rai, Vertika; Mukherjee, Rashmi; Routray, Aurobinda; Ghosh, Ananta Kumar; Roy, Seema; Ghosh, Barnali Paul; Mandal, Puspendu Bikash; Bose, Surajit; Chakraborty, Chandan

2018-01-01

Oral submucous fibrosis (OSF) is found to have the highest malignant potentiality among all other pre-cancerous lesions. However, its detection prior to tissue biopsy can be challenging in clinics. Moreover, biopsy examination is invasive and painful. Hence, there is an urgent need of new technology that facilitates accurate diagnostic prediction of OSF prior to biopsy. Here, we used FTIR spectroscopy coupled with chemometric techniques to distinguish the serum metabolic signatures of OSF patients (n = 30) and healthy controls (n = 30). Serum biochemical analyses have been performed to further support the FTIR findings. Absorbance intensities of 45 infrared wavenumbers differed significantly between OSF and normal serum FTIR spectra representing alterations in carbohydrates, proteins, lipids and nucleic acids. Nineteen prominent significant wavenumbers (P ≤ 0.001) at 1020, 1025, 1035, 1039, 1045, 1078, 1055, 1100, 1117, 1122, 1151, 1169, 1243, 1313, 1398, 1453, 1544, 1650 and 1725 cm- 1 provided excellent segregation of OSF spectra from normal using multivariate statistical techniques. These findings provided essential information on the metabolic features of blood serum of OSF patients and established that FTIR spectroscopy coupled with chemometric analysis can be potentially useful in the rapid and accurate preoperative screening/diagnosis of OSF.

Detection of E. coli O157:H7 from ground beef using Fourier transform infrared (FT-IR) spectroscopy and chemometrics.

PubMed

Davis, Reeta; Irudayaraj, Joseph; Reuhs, Bradley L; Mauer, Lisa J

2010-08-01

FT-IR spectroscopy methods for detection, differentiation, and quantification of E. coli O157:H7 strains separated from ground beef were developed. Filtration and immunomagnetic separation (IMS) were used to extract live and dead E. coli O157:H7 cells from contaminated ground beef prior to spectral acquisition. Spectra were analyzed using chemometric techniques in OPUS, TQ Analyst, and WinDAS software programs. Standard plate counts were used for development and validation of spectral analyses. The detection limit based on a selectivity value using the OPUS ident test was 10(5) CFU/g for both Filtration-FT-IR and IMS-FT-IR methods. Experiments using ground beef inoculated with fewer cells (10(1) to 10(2) CFU/g) reached the detection limit at 6 h incubation. Partial least squares (PLS) models with cross validation were used to establish relationships between plate counts and FT-IR spectra. Better PLS predictions were obtained for quantifying live E. coli O157:H7 strains (R(2)> or = 0.9955, RMSEE < or = 0.17, RPD > or = 14) and different ratios of live and dead E. coli O157:H7 cells (R(2)= 0.9945, RMSEE = 2.75, RPD = 13.43) from ground beef using Filtration-FT-IR than IMS-FT-IR methods. Discriminant analysis and canonical variate analysis (CVA) of the spectra differentiated various strains of E. coli O157:H7 from an apathogenic control strain. CVA also separated spectra of 100% dead cells separated from ground beef from spectra of 0.5% live cells in the presence of 99.5% dead cells of E. coli O157:H7. These combined separation and FT-IR methods could be useful for rapid detection and differentiation of pathogens in complex foods.

FTIR characterization of animal lung cells: normal and precancerous modified e10 cell line

NASA Astrophysics Data System (ADS)

Zezell, D. M.; Pereira, T. M.; Mennecier, G.; Bachmann, L.; Govone, A. B.; Dagli, M. L. Z.

2012-06-01

The chemical carcinogens from tobacco are related to over 90% of lung cancers around the world. The risk of death of this kind of cancer is high because the diagnosis usually is made only in advanced stages. Therefore, it is necessary to develop new diagnostic methods for detecting the lung cancer in earlier stages. The Fourier Transform Infrared Spectroscopy (FTIR) can offer high sensibility and accuracy to detect the minimal chemical changes into the biological sample. The aim of this study is to evaluate the differences on infrared spectra between normal lung cells and precancerous lung cells transformed by NNK. Non-cancerous lung cell line e10 (ATCC) and NNK-transformed e10 cell lines were maintained in complete culture medium (1:1 mixture of Dulbecco's modified Eagle's medium and Ham's F12 [DMEM/Ham's F12], supplemented with 100 ng/ml cholera enterotoxin, 10 lg/ml insulin, 0.5 lg/ml. hydrocortisol, 20 ng/ml epidermal growth factor, and 5% horse serum. The cultures were maintained in alcohol 70%. The infrared spectra were acquired on ATR-FTIR Nicolet 6700 spectrophotometer at 4 cm-1 resolution, 30 scans, in the 1800-900 cm-1 spectral range. Each sample had 3 spectra recorded, 30 infrared spectra were obtained from each cell line. The second derivate of spectra indicates that there are displacement in 1646 cm-1 (amine I) and 1255 cm-1(DNA), allowing the possibility to differentiate the two king of cells, with accuracy of 89,9%. These preliminary results indicate that ATR-FTIR is useful to differentiate normal e10 lung cells from precancerous e10 transformed by NNK.

Quantitative analysis by UV-Vis absorption spectroscopy of amino groups attached to the surface of carbon-based nanoparticles

NASA Astrophysics Data System (ADS)

Saraswati, T. E.; Astuti, A. R.; Rismana, N.

2018-03-01

Carbon-based nanoparticles must be modified due to their wide array of applications, especially when they are used as biomaterials. After modifying, quantitative analysis of the functional group is essential to evaluate a number of the available functional groups applied for further functionalization. In this study, we modified the carbon-based nanoparticles by amino group using submerged arc discharge in different liquids. The attached amino groups were then characterised and quantified by UV-Vis spectroscopy. This amino group functionalization was also confirmed by Fourier transform infrared (FTIR) spectra. The FTIR spectra of amine-modified nanoparticles show the definitive absorption peaks of N—H amine, C—H, C=O, C—N and Fe—O at 3418.97; 3000–2850 1700–1600 1400–1100 and 480-550 cm-1, respectively. The amine groups have different performance signals between the amine-modified and unmodified nanoparticles. The FTIR spectra results were correlated with the UV-Vis absorption spectroscopy method using acidic methyl orange. The UV-Vis absorption spectroscopy shows that the absorbance of methyl orange represented to amino groups number was 1.3 times higher when the pH of the solution was increased. The absorbance intensity was then used to estimate the quantity of amine groups attached.

Analysis and identification of two reconstituted tobacco sheets by three-level infrared spectroscopy

NASA Astrophysics Data System (ADS)

Wu, Xian-xue; Xu, Chang-hua; Li, Ming; Sun, Su-qin; Li, Jin-ming; Dong, Wei

2014-07-01

Two kinds of reconstituted tobacco (RT) from France (RTF) and China (RTC) were analyzed and identified by a three-level infrared spectroscopy method (Fourier-transform infrared spectroscopy (FT-IR) coupled with second derivative infrared spectroscopy (SD-IR) and two-dimensional infrared correlation spectroscopy (2D-IR)). The conventional IR spectra of RTF parallel samples were more consistent than those of RTC according to their overlapped parallel spectra and IR spectra correlation coefficients. FT-IR spectra of both two RTs were similar in holistic spectral profile except for small differences around 1430 cm-1, indicating that they have similar chemical constituents. By analysis of SD-IR spectra of RTFs and RTCs, more distinct fingerprint features, especially peaks at 1106 (1110), 1054 (1059) and 877 (874) cm-1, were disclosed. Even better reproducibility of five SD-IR spectra of RTF in 1750-1400 cm-1 could be seen intuitively from their stacked spectra and could be confirmed by further similarity evaluation of SD-IR spectra. Existence of calcium carbonate and calcium oxalate could be easily observed in two RTs by comparing their spectra with references. Furthermore, the 2D-IR spectra provided obvious, vivid and intuitive differences of RTF and RTC. Both two RTs had a pair of strong positive auto-peaks in 1600-1400 cm-1. Specifically, the autopeak at 1586 cm-1 in RTF was stronger than the one around 1421 cm-1, whereas the one at 1587 cm-1 in RTC was weaker than that at 1458 cm-1. Consequently, the RTs of two different brands were analyzed and identified thoroughly and RTF had better homogeneity than RTC. As a result, three-level infrared spectroscopy method has proved to be a simple, convenient and efficient method for rapid discrimination and homogeneousness estimation of RT.

Distinction of leukemia patients' and healthy persons' serum using FTIR spectroscopy

NASA Astrophysics Data System (ADS)

Sheng, Daping; Liu, Xingcun; Li, Weizu; Wang, Yuchan; Chen, Xianliang; Wang, Xin

2013-01-01

In this paper, FTIR spectroscopy was applied to compare the serum from leukemia patients with the serum from healthy persons. IR spectra of leukemia patients' serum were similar with IR spectra of healthy persons' serum, and they were all made up of proteins, lipids and nucleic acids, etc. In order to identify leukemia patients' serum and healthy persons' serum, the H1075/H1542, H1045/H1467, H2959/H2931 ratios were measured. The H2959/H2931 ratio had the highest significant difference among these ratios and might be a useful factor for identifying leukemia patients' serum and healthy persons' serum. Furthermore, from curve fitting, the RNA/DNA (A1115/A1028) ratios were observed to be lower in leukemia patients' serum than those in healthy persons' serum. The results indicated FTIR spectroscopic study of serum might be a useful tool in the field of leukemia research and diagnosis.

[2D correlation spectral study of a coordination polymer [Eu(PCPOA)3 (H2O)]n].

PubMed

Sun, Rui-qing; Zhang, Han-hui; Cao, Yan-ning; Chen, Yi-ping; Yang, Qi-yu; Wang, Zhi-yang

2007-05-01

A novel two dimensional coordination polymer [Eu(PCPOA)3 (H2O)], was synthesized under hydrothermal condition. Based on the determination of the structure, the 2D correlation FTIR spectra with the perturbation of magnetism and the 2D correlation fluorescence spectra with the perturbation of temperature were investigated. The energy bonds were calculated using CASTEP Program of Material studio. The Europium ions are nine-coordinated and the ligands adopted two different modes to connect the Eu3+ ions to 2D layer structure. The study of the 2D-FTIR reveals that the carboxylates coordinate with the center ions not only as monodentate, but also as bidentate chelate. The 2D fluorescence spectra indicates that the transition of (5)D0-->(7)F2 is influenced intensively by the perturbation of temperature.

The classification of lung cancers and their degree of malignancy by FTIR, PCA-LDA analysis, and a physics-based computational model.

PubMed

Kaznowska, E; Depciuch, J; Łach, K; Kołodziej, M; Koziorowska, A; Vongsvivut, J; Zawlik, I; Cholewa, M; Cebulski, J

2018-08-15

Lung cancer has the highest mortality rate of all malignant tumours. The current effects of cancer treatment, as well as its diagnostics, are unsatisfactory. Therefore it is very important to introduce modern diagnostic tools, which will allow for rapid classification of lung cancers and their degree of malignancy. For this purpose, the authors propose the use of Fourier Transform InfraRed (FTIR) spectroscopy combined with Principal Component Analysis-Linear Discriminant Analysis (PCA-LDA) and a physics-based computational model. The results obtained for lung cancer tissues, adenocarcinoma and squamous cell carcinoma FTIR spectra, show a shift in wavenumbers compared to control tissue FTIR spectra. Furthermore, in the FTIR spectra of adenocarcinoma there are no peaks corresponding to glutamate or phospholipid functional groups. Moreover, in the case of G2 and G3 malignancy of adenocarcinoma lung cancer, the absence of an OH groups peak was noticed. Thus, it seems that FTIR spectroscopy is a valuable tool to classify lung cancer and to determine the degree of its malignancy. Copyright © 2018 Elsevier B.V. All rights reserved.

Application of FTIR spectroscopy to study the thermal stability of magnesium aspartate-arginine

NASA Astrophysics Data System (ADS)

Hacura, Andrzej; Marcoin, Wacława; Pasterny, Karol

2012-03-01

FTIR spectroscopy has been applied to study the thermal stability of magnesium aspartatearginine. An attempt has been made, using theoretically predicted IR spectra, to relate the changes in the experimental spectra with the decomposition process of the studied magnesium complex.

Is it possible to find presence of lactose in pharmaceuticals? - Preliminary studies by ATR-FTIR spectroscopy and chemometrics

NASA Astrophysics Data System (ADS)

Banas, A.; Banas, K.; Kalaiselvi, S. M. P.; Pawlicki, B.; Kwiatek, W. M.; Breese, M. B. H.

2017-01-01

Lactose and saccharose have the same molecular formula; however, the arrangement of their atoms is different. A major difference between lactose and saccharose with regard to digestion and processing is that it is not uncommon for individuals to be lactose intolerant (around two thirds of the population has a limited ability to digest lactose after infancy), but it is rather unlikely to be saccharose intolerant. The pharmaceutical industry uses lactose and saccharose as inactive ingredients of drugs to help form tablets because of their excellent compressibility properties. Some patients with severe lactose intolerance may experience symptoms of many allergic reactions after taking medicine that contains this substance. People who are specifically "allergic" to lactose (not just lactose intolerant) should not use tablets containing this ingredient. Fourier Transform Infrared (FTIR) spectroscopy has a unique chemical fingerprinting capability and plays a significant important role in the identification and characterization of analyzed samples and hence has been widely used in pharmaceutical science. However, a typical FTIR spectrum collected from tablets contains a myriad of valuable information hidden in a family of tiny peaks. Powerful multivariate spectral data processing can transform FTIR spectroscopy into an ideal tool for high volume, rapid screening and characterization of even minor tablet components. In this paper a method for distinction between FTIR spectra collected for tablets with or without lactose is presented. The results seem to indicate that the success of identifying one component in FTIR spectra collected for pharmaceutical composition (that is tablet) is largely dependent on the choice of the chemometric technique applied.

Aberration-free FTIR spectroscopic imaging of live cells in microfluidic devices.

PubMed

Chan, K L Andrew; Kazarian, Sergei G

2013-07-21

The label-free, non-destructive chemical analysis offered by FTIR spectroscopic imaging is a very attractive and potentially powerful tool for studies of live biological cells. FTIR imaging of live cells is a challenging task, due to the fact that cells are cultured in an aqueous environment. While the synchrotron facility has proven to be a valuable tool for FTIR microspectroscopic studies of single live cells, we have demonstrated that high quality infrared spectra of single live cells using an ordinary Globar source can also be obtained by adding a pair of lenses to a common transmission liquid cell. The lenses, when placed on the transmission cell window, form pseudo hemispheres which removes the refraction of light and hence improve the imaging and spectral quality of the obtained data. This study demonstrates that infrared spectra of single live cells can be obtained without the focus shifting effect at different wavenumbers, caused by the chromatic aberration. Spectra of the single cells have confirmed that the measured spectral region remains in focus across the whole range, while spectra of the single cells measured without the lenses have shown some erroneous features as a result of the shift of focus. It has also been demonstrated that the addition of lenses can be applied to the imaging of cells in microfabricated devices. We have shown that it was not possible to obtain a focused image of an isolated cell in a droplet of DPBS in oil unless the lenses are applied. The use of the approach described herein allows for well focused images of single cells in DPBS droplets to be obtained.

Photoluminescence studies on holmium (III) and praseodymium (III) doped calcium borophosphate (CBP) phosphors

NASA Astrophysics Data System (ADS)

Reddy Prasad, V.; Damodaraiah, S.; Devara, S. N.; Ratnakaram, Y. C.

2018-05-01

Using solid state reaction method, Ho3+ and Pr3+ doped calcium borophosphate (CBP) phosphors were prepared. These phosphors were characterized using XRD, SEM, FT-IR, 31P solid state NMR, photoluminescence (PL) and decay profiles. Structural details were discussed from XRD and FT-IR spectra. From 31P NMR spectra of these phosphors, mono-phosphate complexes Q0-(PO43-) were observed. Photoluminescence spectra were measured for both Ho3+ and Pr3+ doped calcium borophosphate phosphors and the spectra were studied for different concentrations. Decay curves were obtained for the excited level, 5F4+5S2 of Ho3+ and 1D2 level of Pr3+ in these calcium borophosphate phosphors and lifetimes were measured. CIE color chromaticity diagrams are drawn for these two rare earth ions in calcium borophosphate phosphors. Results show that Ho3+ and Pr3+ doped CBP phosphors might be served as green and red luminescence materials.

Axial and equatorial hydrogen-bond conformers between (CH2)3S and H(D)F: Fourier transform infrared spectroscopy and ab initio calculations.

PubMed

Madebène, B; Asselin, P; Soulard, P; Alikhani, M E

2011-08-21

The coexistence of axial and equatorial hydrogen-bonded conformers of 1 : 1 (CH(2))(3)S-HF (and -DF) has been observed in the same adiabatic expansion of a supersonic jet seeded with argon and in a static absorption cell at room temperature. High level calculations computed the axial conformer to be the most stable one with a small energy difference with respect to the equatorial one, in full agreement with previous microwave experiments. On the grounds of band contour simulations of FTIR spectra and ab initio energetic and anharmonic vibrational calculations, two pairs of ν(s) HF donor stretching bands, observed in a series of jet-FTIR spectra at 3457.9 and 3480.5 cm(-1) have been respectively assigned to the axial and equatorial forms of the 1 : 1 complex. In the jet-FTIR spectra series with HF, the assignment of an additional broad band (about 200 cm(-1) higher in frequency with respect to ν(s)) to a 1 : 2 complex has been supported by theoretical investigations. Experimental detection of both axial and equatorial forms of a cyclic trimer has been confirmed by calculated energetic and vibrational properties. The nature of hydrogen bonding has been examined within topological frameworks. The energetic partitioning within the 1 : 1 dimers has been elucidated with SAPT techniques. Interestingly, the interconversion pathway between two 1 : 1 structures has been explored and it was seen that the formation of the 1 : 1 complex affects the interconversion barrier on the ring puckering motion. The band contour analysis of gas phase FTIR experiments provided a consistent set of vibrational frequencies and anharmonic coupling constants, in good agreement with ab initio anharmonic vibrational calculations. Finally, from a series of cell-FTIR spectra recorded at different partial pressures of (CH(2))(3)S and HF monomers, the absorption signal of the 1 : 1 complex could be isolated which enabled to estimate the equilibrium constant K(p) = 0.023 at 298 K for the dimerization.

Photoacoustic FTIR spectroscopic study of undisturbed nacre from red abalone

NASA Astrophysics Data System (ADS)

Verma, Devendra; Katti, Kalpana; Katti, Dinesh

2006-07-01

In this work, photoacoustic Fourier transform infrared (PA-FTIR) spectroscopy has been utilized to study interfacial interactions of undisturbed nacre and nacre powder from red abalone shell. The spectra of both undisturbed nacre and nacre powder showed characteristic bands of aragonite and proteins. Although nacre powder and undisturbed nacre are chemically identical, PA-FTIR spectrum of undisturbed nacre is found to be significantly different from that of nacre powder. A broad and strong band is observed at around 1485 cm -1 in nacre powder. The intensity of this band is notably reduced in undisturbed nacre. This result is explained on the basis of interfacial interactions between aragonite platelets and acidic proteins. It is also observed that band at around 1788 cm -1 originates from three overlapping bands 1797, 1787 and 1778 cm -1. The band at around 1787 cm -1 is assigned to C dbnd O stretching of carboxylate groups of acidic proteins. The other two bands at 1797 and 1778 cm -1, originate from aragonite and have been assigned to combination bands, ν 3 + ν 4a and ν 3 + ν 4b, respectively. For the study of stratification in undisturbed nacre, PA-FTIR spectra have been collected in step scan mode. The variation in spectra with depth can be attributed to changes in conformation of proteins as well as interfacial interactions.

[Research on Application of Fourier Transform Infrared Spectrometry in the Diagnosis of Lymph Node Metastasis in Gastric Cancer].

PubMed

Bai, Yue-kui; Yu, Li-wei; Zhang, Le; Fu, Jing; Leng, Hui; Yang, Xiao-jun; Ma, Jun-qiang; Li, Xiao-juan; Li, Xiu-juan; Zhu, Qing; Zhang, Yuan-fu; Ling, Xiao-feng; Cao, Wen-lan

2015-03-01

To explore the feasibility of quick intraoperative in situ and noninvasive diagnosis of lymph node metastasis in gastric cancer by Fourier transform infrared (FTIR) spectrometry. FTIR spectra of surgically removed fresh lymph nodes were measured by FTIR via probe of attenuated total reflection (ATR). For each spectrum, 13 bands were indentified and assigned between 3 000 and 1 000 cm(-1). Peaks in the spectra were measured and relative intensity ratios were calculated and compared between the spectra of Metastatic lymph nodes (MLN) and Non-metastatic lymph nodes (NMLN). Standard statistic analysis was performed. 720 lymph nodes were measured in 38 gastric cancer patients. Results show that there were significant differences between the FTIR of 540 MLN and 180 NMLN. (1) For the band related to nucleic acid: The ratios of I1240/I1460 (p = 0.015) and I1080/I1460 (p = 0.034) increased in MLN, which shows that the relative quantity of nucleic acid was more in MLN than that in NMLN. (2) For the bands related to protein: The ratios of I1640 /I1460 (p = 0.001) and I146/I1460 (p = 0.027) increased in MLN, which shows that the relative quantity of protein was more in MLN. (3) For the bands related to lipid: The ratio of I2855/I460 and I1740/I1460 decreased in MLN FTIR spectrum, indicating the lower relative quantity of lipid in MLN. (4) For the bands related to carbohydrate: The ratio of I1160/I1460 (p = 0.023) decreased in MLN FTIR spectrum, indicating the lower relative quantity of carbohydrate in MLN. The results demonstrate that the FTIR spectroscopy technique maybe develop into a promising method for in situ and quick intraoperative differential diagnosis of lymph node metastasis in gastric cancer.

FTIR, FT-Raman spectra and ab initio, DFT vibrational analysis of 2,4-dinitrophenylhydrazine.

PubMed

Sundaraganesan, N; Ayyappan, S; Umamaheswari, H; Joshua, B Dominic

2007-01-01

The FTIR and FT-Raman spectra of 2,4-dinitrophenylhydrazine (2,4-DNPH) has been recorded in the region 4000-400 and 3500-50cm-1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of 2,4-DNPH were obtained by the ab initio and density functional theory (DFT) levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) and 6-311G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.

FTIR, FT-Raman spectra and ab initio, DFT vibrational analysis of 2,4-dinitrophenylhydrazine

NASA Astrophysics Data System (ADS)

Sundaraganesan, N.; Ayyappan, S.; Umamaheswari, H.; Dominic Joshua, B.

2007-01-01

The FTIR and FT-Raman spectra of 2,4-dinitrophenylhydrazine (2,4-DNPH) has been recorded in the region 4000-400 and 3500-50 cm -1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of 2,4-DNPH were obtained by the ab initio and density functional theory (DFT) levels of theory with complete relaxation in the potential energy surface using 6-31G(d,p) and 6-311G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FTIR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms.

Predicting ambient aerosol thermal-optical reflectance (TOR) measurements from infrared spectra: organic carbon

NASA Astrophysics Data System (ADS)

Dillner, A. M.; Takahama, S.

2015-03-01

Organic carbon (OC) can constitute 50% or more of the mass of atmospheric particulate matter. Typically, organic carbon is measured from a quartz fiber filter that has been exposed to a volume of ambient air and analyzed using thermal methods such as thermal-optical reflectance (TOR). Here, methods are presented that show the feasibility of using Fourier transform infrared (FT-IR) absorbance spectra from polytetrafluoroethylene (PTFE or Teflon) filters to accurately predict TOR OC. This work marks an initial step in proposing a method that can reduce the operating costs of large air quality monitoring networks with an inexpensive, non-destructive analysis technique using routinely collected PTFE filter samples which, in addition to OC concentrations, can concurrently provide information regarding the composition of organic aerosol. This feasibility study suggests that the minimum detection limit and errors (or uncertainty) of FT-IR predictions are on par with TOR OC such that evaluation of long-term trends and epidemiological studies would not be significantly impacted. To develop and test the method, FT-IR absorbance spectra are obtained from 794 samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011. Partial least-squares regression is used to calibrate sample FT-IR absorbance spectra to TOR OC. The FTIR spectra are divided into calibration and test sets by sampling site and date. The calibration produces precise and accurate TOR OC predictions of the test set samples by FT-IR as indicated by high coefficient of variation (R2; 0.96), low bias (0.02 μg m-3, the nominal IMPROVE sample volume is 32.8 m3), low error (0.08 μg m-3) and low normalized error (11%). These performance metrics can be achieved with various degrees of spectral pretreatment (e.g., including or excluding substrate contributions to the absorbances) and are comparable in precision to collocated TOR measurements. FT-IR spectra are also divided into calibration and test sets by OC mass and by OM / OC ratio, which reflects the organic composition of the particulate matter and is obtained from organic functional group composition; these divisions also leads to precise and accurate OC predictions. Low OC concentrations have higher bias and normalized error due to TOR analytical errors and artifact-correction errors, not due to the range of OC mass of the samples in the calibration set. However, samples with low OC mass can be used to predict samples with high OC mass, indicating that the calibration is linear. Using samples in the calibration set that have different OM / OC or ammonium / OC distributions than the test set leads to only a modest increase in bias and normalized error in the predicted samples. We conclude that FT-IR analysis with partial least-squares regression is a robust method for accurately predicting TOR OC in IMPROVE network samples - providing complementary information to the organic functional group composition and organic aerosol mass estimated previously from the same set of sample spectra (Ruthenburg et al., 2014).

Discrimination of different genuine Danshen and their extracts by Fourier transform infrared spectroscopy combined with two-dimensional correlation infrared spectroscopy

NASA Astrophysics Data System (ADS)

Liu, Xin-hu; Xu, Chang-hua; Sun, Su-qin; Huang, Jian; Zhang, Ke; Li, Guo-yu; Zhu, Yun; Zhou, Qun; Zhang, Zhi-cheng; Wang, Jin-hui

2012-11-01

In this study, six varieties of Danshen from different populations and genuine ("Daodi" in Chinese transliteration) regions were discriminated and identified by a three-step infrared spectroscopy method (Fourier transform-infrared spectroscopy (FT-IR) coupled with second derivative infrared spectroscopy (SD-IR) and two dimensional correlation infrared spectroscopy (2D-IR)). Though only small differences were found among the FT-IR spectra of the six Danshen samples, the positions and intensities of peaks at 3393, 3371, 1613, 1050, and 1036 cm-1 could be considered as the key factors to discriminate them. More significant differences were exhibited in their SD-IR, particularly for the peaks around 1080, 1144, 695, 665, 800, 1610, 1510, 1450, 1117 and 1077 cm-1. The visual 2D-IR spectra provided dynamic chemical structure information of the six Danshen samples with presenting different particular auto-peak clusters, respectively. Moreover, the contents of salvianolic acid B in all samples were measured quantitatively by a validated ultra performance liquid chromatography (UPLC), which was consistent with the FT-IR findings. This study provides a promising method for characteristics and quality control of the complicated and extremely similar herbal medicine like Danshen, which is more cost effective and time saving.

Vibrational spectra, powder X-ray diffractions and physical properties of cyanide complexes with 1-ethylimidazole

NASA Astrophysics Data System (ADS)

Kürkçüoğlu, Güneş Süheyla; Kiraz, Fulya Çetinkaya; Sayın, Elvan

2015-10-01

The heteronuclear tetracyanonickelate(II) complexes of the type [M(etim)Ni(CN)4]n (hereafter, abbreviated as M-Ni-etim, M = Mn(II), Fe(II) or Co(II); etim = 1-ethylimidazole, C5H8N2) were prepared in powder form and characterized by FT-IR and Raman spectroscopy, powder X-ray diffraction (PXRD), thermal (TG; DTG and DTA), and elemental analysis techniques. The structures of these complexes were elucidated using vibrational spectra and powder X-ray diffraction patterns with the peak assignment to provide a better understanding of the structures. It is shown that the spectra are consistent with a proposed crystal structure for these compounds derived from powder X-ray diffraction measurements. Vibrational spectra of the complexes were presented and discussed with respect to the internal modes of both the etim and the cyanide ligands. The C, H and N analyses were carried out for all the complexes. Thermal behaviors of these complexes were followed using TG, DTG and DTA curves in the temperature range 30-700 °C in the static air atmosphere. The FT-IR, Raman spectra, thermal and powder X-ray analyses revealed no significant differences between the single crystal and powder forms. Additionally, electrical and magnetic properties of the complexes were investigated. The FT-IR and Raman spectroscopy, PXRD, thermal and elemental analyses results propose that these complexes are similar in structure to the Hofmann-type complexes.

On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System

NASA Technical Reports Server (NTRS)

Ferguson, Frank T.; Johnson, Natasha M.; Nuth, Joseph A., III

2015-01-01

One possible origin of prebiotic organic material is that these compounds were formed via Fischer-Tropsch-type (FTT) reactions of carbon monoxide and hydrogen on silicate and oxide grains in the warm, inner-solar nebula. To investigate this possibility, an experimental system has been built in which the catalytic efficiency of different grain-analog materials can be tested. During such runs, the gas phase above these grain analogs is sampled using Fourier transform infrared (FT-IR) spectroscopy. To provide quantitative estimates of the concentration of these gases, a technique in which high-resolution spectra of the gases are calculated using the high-resolution transmission molecular absorption (HITRAN) database is used. Next, these spectra are processed via a method that mimics the processes giving rise to the instrumental line shape of the FT-IR spectrometer, including apodization, self-apodization, and broadening due to the finite resolution. The result is a very close match between the measured and computed spectra. This technique was tested using four major gases found in the FTT reactions: carbon monoxide, methane, carbon dioxide, and water. For the ranges typical of the FTT reactions, the carbon monoxide results were found to be accurate to within 5% and the remaining gases accurate to within 10%. These spectra can then be used to generate synthetic calibration data, allowing the rapid computation of the gas concentrations in the FTT experiments.

On the Use of Fourier Transform Infrared (FT-IR) Spectroscopy and Synthetic Calibration Spectra to Quantify Gas Concentrations in a Fischer-Tropsch Catalyst System.

PubMed

Ferguson, Frank T; Johnson, Natasha M; Nuth, Joseph A

2015-10-01

One possible origin of prebiotic organic material is that these compounds were formed via Fischer-Tropsch-type (FTT) reactions of carbon monoxide and hydrogen on silicate and oxide grains in the warm, inner-solar nebula. To investigate this possibility, an experimental system has been built in which the catalytic efficiency of different grain-analog materials can be tested. During such runs, the gas phase above these grain analogs is sampled using Fourier transform infrared (FT-IR) spectroscopy. To provide quantitative estimates of the concentration of these gases, a technique in which high-resolution spectra of the gases are calculated using the High-Resolution Transmission Molecular Absorption (HITRAN) database is used. Next, these spectra are processed via a method that mimics the processes giving rise to the instrumental line shape of the FT-IR spectrometer, including apodization, self-apodization, and broadening due to the finite resolution. The result is a very close match between the measured and computed spectra. This technique was tested using four major gases found in the FTT reactions: carbon monoxide, methane, carbon dioxide, and water. For the ranges typical of the FTT reactions, the carbon monoxide results were found to be accurate to within 5% and the remaining gases accurate to within 10%. These spectra can then be used to generate synthetic calibration data, allowing the rapid computation of the gas concentrations in the FTT experiments.

Raman and FTIR spectroscopic studies on two hydroxylated tung oils (HTO) bearing conjugated double bonds

NASA Astrophysics Data System (ADS)

Zhuang, Yuwei; Ren, Zhiyong; Jiang, Lei; Zhang, Jiaxiang; Wang, Huafen; Zhang, Guobao

2018-06-01

Tung oil (TO) was used as a model compound to study two hydroxylated tung oils (HTO), prepared from TO by either aminolysis (HTO-am) or alcoholysis (HTO-al). Main bands in Raman and FTIR spectra were initially assigned based on the detailed analysis of the compound spectra before and after exposure to elevated temperature (200 °C). The effect of heat treatment in air on spectral bands, and especially on the changes associated with double bonds, were then investigated. In the present work, changes in spectral bands due to heat treatment were compared with those revealed in the previous work of others. The results show that the conjugated triene structure of TO has been retained during alcoholysis and aminolysis, to yield the HTOs studied; yet the change of the triene structure caused by heating is different among the three samples; the H-bonding strength between OH and Cdbnd O in HTO-am is higher than that in HTO-al; the changes in HTO vOH and vCdbnd O bands in FTIR caused by the present heat treatment were significant; for TO, there is a big difference between changes in spectra as caused by thermal exposure, compared to those caused by ageing under UV light or exposure to a catalyst. The present work has laid additional groundwork for further study of the reactions of such triply conjugated double bond structures under different ageing conditions.

High resolution analysis of the FTIR spectra of trifluoroamine NF3

NASA Astrophysics Data System (ADS)

Bolotova, I. B.; Ulenikov, O. N.; Bekhtereva, E. S.; Albert, S.; Bauerecker, S.; Hollenstein, H.; Lerch, Ph.; Quack, M.; Peter, T.; Seyfang, G.; Wokaun, A.

2018-06-01

We report high resolution Fourier Transform Infrared (FTIR) spectra of nitrogen trifluoride (trifluoroamine, NF3) measured with the Zürich Bruker prototype spectrometer (ZP 2001) and the SLS THz/FTIR setup (2009 prototype) in the range 20-3000 cm-1 at temperatures between 80 and 120 K using a collisional cooling cell designed with White cell multipath reflection optics and at room temperature (296 K). Except in the far-infrared with instrument limited resolution (Δν˜FWHM = 0.0008 cm-1) many of the spectra are nearly Doppler limited. Rovibrational transitions were assigned to 13 different vibrational bands and were used then in the fitting procedure. We re-investigated the bands 2ν4,ν1,ν2 +ν4,ν1 +ν4 , 2ν3 and ν1 +ν3 , which had been studied before, and we have analyzed the ν2 +ν3 , 2ν1,ν1 +ν2 +ν4,ν1 +ν2 +ν3,ν2 + 2ν3, 3ν3,ν1 + 2ν3 bands for the first time. All our analyses refer to the isotopomer 14 NF3.

Classification of select category A and B bacteria by Fourier transform infrared spectroscopy

NASA Astrophysics Data System (ADS)

Samuels, Alan C.; Snyder, A. Peter; St. Amant, Diane; Emge, Darren K.; Minter, Jennifer; Campbell, Mark; Tripathi, Ashish

2008-04-01

Relatively few reports have investigated the determination and classification of pathogens such as the National Institute of Allergy and Infectious Diseases (NIAID) Category A Bacillus anthracis spores and cells (BA), Yersinia species, Francisella tularensis (FT), and Category B Brucella species from FTIR spectra. We investigated the classification ability of the Fourier transform infrared (FTIR) spectra of viable pathogenic and non-pathogenic NIAID Category A and B bacteria. The impact of different growth media, growth time and temperature, rolling circle filter of the data, and wavelength range were investigated for their microorganism differentiation. Various 2-D PC plots provided differential degrees of separation with respect to the four viable, bacterial genera including the BA sub-categories of pathogenic spores, vegetative cells, and nonpathogenic vegetative cells. FT spectra were separated from that of the three other genera. The BA pathogenic spore strains 1029, LA1, and Ames were clearly differentiated from the rest of the dataset. Yersinia species were distinctly separated from the remaining dataset and could also be classified by growth media. This work provided evidence that FTIR spectroscopy can separate the four major pathogenic bacterial genera of NIAID Category A and B biological threat agents.

Analysis Of Pulmonary Tissue Of Natural Mummy Of XIII Century (Saint Zita, Lucca-Tuscany) By Means Of FT-IR Microspectroscopy.

NASA Astrophysics Data System (ADS)

Benedetti, Enzo; Vergamini, Piergiorgio; Fornaciari, Gino; Spremolla, Giuliano

1989-12-01

During a recognition carried out by one of us on the S.Zita's body, preserved for seven hundred years in the S.Frediano's Basilica (Lucca, Tuscany-Italy) it has been possible to verify the good condition of many orgains and systems. In this comunication we report preliminary results of an analysis of the pulmonary tissue which to the histologic examination showed a typical aspect. It was observed the presence of a massive anthracosis. In order to obtain indication, at molecular level, FT-IR microspectroscopy measurements were carried out. The infrared spectra relative to different microareas allowed us to evidence regions of tissue decomposed, and others in which the infrared spectra showed absorptions characteristic of proteic components at 1650 cm-1 and 1540 cm-1 ascribed to the Amide I and Amide II vibrations respectively. In the 1350-950 cm-1 range bands due to nucleic acids were detected. Also in the CH stretching region bands due to methyl and methylene groups were observed, likely due to the presence of paraffinic segments of phospholipids of cellular membranes. Previous FT-IR studies carried out by us on biological systems such as normal and leukemic lymphocytes (1), on lymphoblast (2), and recently on cells isolated from neoplastic pulmonary tissues (3), represent a basis which allows us to perform a sufficiently complete assignment on the spectra obtained on this finding. These spectra are surprisingly very similar to those obtained by us on human lung tissue from surgical specimens. As far as we know, FT-IR microspectroscopy, which was first employed by our group in the study of human neoplasia at level of single cell (4) has been applied in the analysis of ancient pulmonary tissue, certainly not submitted to any conservative treatment. This kind of approach can open up new possibilities in obtaining indication, at molecular level, on findings of paleophanthology of different origin and age.

Carbohydrate and lipid spectroscopic molecular structures of different alfalfa hay and their relationship with nutrient availability in ruminants

PubMed Central

Yari, Mojtaba; Valizadeh, Reza; Nnaserian, Abbas Ali; Jonker, Arjan; Yu, Peiqiang

2017-01-01

Objective This study was conducted to determine molecular structures related to carbohydrates and lipid in alfalfa hay cut at early bud, late bud and early flower and in the afternoon and next morning using Fourier transform infrared spectroscopy (FT/IR) and to determine their relationship with alfalfa hay nutrient profile and availability in ruminants. Methods Chemical composition analysis, carbohydrate fractionation, in situ ruminal degradability, and DVE/OEB model were used to measure nutrient profile and availability of alfalfa hay. Univariate analysis, hierarchical cluster analysis (CLA) and principal components analysis (PCA) were conducted to identify FT/IR spectra differences. Results The FT/IR non-structural carbohydrate (NSCHO) to total carbohydrates and NSCHO to structural carbohydrate ratios decreased (p<0.05), while lignin to NSCHO and lipid CH3 symmetric to CH2 symmetric ratios increased with advancing maturity (p<0.05). The FT/IR spectra related to structural carbohydrates, lignin and lipids were distinguished for alfalfa hay at three maturities by PCA and CLA, while FT/IR molecular structures related to carbohydrates and lipids were similar between alfalfa hay cut in the morning and afternoon when analyzed by PCA and CLA analysis. Positive correlations were found for FT/IR NSCHO to total carbohydrate and NSCHO to structural carbohydrate ratios with non-fiber carbohydrate (by wet chemistry), ruminal fast and intermediately degradable carbohydrate fractions and total ruminal degradability of carbohydrates and predicted intestinal nutrient availability in dairy cows (r≥0.60; p<0.05) whereas FT/IR lignin to NSCHO and CH3 to CH2 symmetric stretching ratio had negative correlation with predicted ruminal and intestinal nutrient availability of alfalfa hay in dairy cows (r≥−0.60; p<0.05). Conclusion FT/IR carbohydrate and lipid molecular structures in alfalfa hay changed with advancing maturity from early bud to early flower, but not during the day, and these molecular structures correlated with predicted nutrient supply of alfalfa hay in ruminants. PMID:28335093

Discrimination of edible oils and fats by combination of multivariate pattern recognition and FT-IR spectroscopy: A comparative study between different modeling methods

NASA Astrophysics Data System (ADS)

Javidnia, Katayoun; Parish, Maryam; Karimi, Sadegh; Hemmateenejad, Bahram

2013-03-01

By using FT-IR spectroscopy, many researchers from different disciplines enrich the experimental complexity of their research for obtaining more precise information. Moreover chemometrics techniques have boosted the use of IR instruments. In the present study we aimed to emphasize on the power of FT-IR spectroscopy for discrimination between different oil samples (especially fat from vegetable oils). Also our data were used to compare the performance of different classification methods. FT-IR transmittance spectra of oil samples (Corn, Colona, Sunflower, Soya, Olive, and Butter) were measured in the wave-number interval of 450-4000 cm-1. Classification analysis was performed utilizing PLS-DA, interval PLS-DA, extended canonical variate analysis (ECVA) and interval ECVA methods. The effect of data preprocessing by extended multiplicative signal correction was investigated. Whilst all employed method could distinguish butter from vegetable oils, iECVA resulted in the best performances for calibration and external test set with 100% sensitivity and specificity.

Infrared and NIR Raman spectroscopy in medical microbiology

NASA Astrophysics Data System (ADS)

Naumann, Dieter

1998-04-01

FTIR and FT-NIR Raman spectra of intact microbial cells are highly specific, fingerprint-like signatures which can be used to (i) discriminate between diverse microbial species and strains, (ii) detect in situ intracellular components or structures such as inclusion bodies, storage materials or endospores, (iii) detect and quantify metabolically released CO2 in response to various different substrate, and (iv) characterize growth-dependent phenomena and cell-drug interactions. The characteristic information is extracted from the spectral contours by applying resolution enhancement techniques, difference spectroscopy, and pattern recognition methods such as factor-, cluster-, linear discriminant analysis, and artificial neural networks. Particularly interesting applications arise by means of a light microscope coupled to the spectrometer. FTIR spectra of micro-colonies containing less than 103 cells can be obtained from colony replica by a stamping technique that transfers micro-colonies growing on culture plates to a special IR-sample holder. Using a computer controlled x, y- stage together with mapping and video techniques, the fundamental tasks of microbiological analysis, namely detection, enumeration, and differentiation of micro- organisms can be integrated in one single apparatus. FTIR and NIR-FT-Raman spectroscopy can also be used in tandem to characterize medically important microorganisms. Currently novel methodologies are tested to take advantage of the complementary information of IR and Raman spectra. Representative examples on medically important microorganisms will be given that highlight the new possibilities of vibrational spectroscopies.

Vibrational spectra (FT-IR, Raman and MI-IR) of α- and β-alanine

NASA Astrophysics Data System (ADS)

Rosado, Mário Túlio S.; Duarte, Maria Leonor R. S.; Fausto, Rui

1997-06-01

The vibrational spectra of α- and β-alaine molecules in both their zwitterionic and neutral forms are studied by FT-IR, Raman and MI-IR spectroscopy. Together with results from theoretical SCF-MO ab initio calculations, the spectroscopic data obtained under the various experimental conditions used in this study (crystalline phase; low temperature matrix isolated molecules) enable to undertake a detailed assignment of the vibrational spectra of the studied compounds.

[The analyses and identification of Flos rhododendri mollis and Flos chrysanthemi indici via infrared spectroscopy].

PubMed

Jin, Zhe-Xiong; Wang, Yue; Zhou, Qun; Chen, Jian-Bo; Ma, Fang; Sun, Su-Qin

2014-09-01

In this study, major chemical components of Flos rhododendri mollis and Flos chrysanthemi indici were characterized using Fourier transform infrared spectroscopy (FTIR). For Flos rhododendri mollis, the bands at 1,648 and 1,543 cm(-1) were attributed to amide I and amide II , respectively, indicating that it contained proteins probably resulting in immunization. In case of Flos chrysanthemi indici, stretching vibration of C==O function group was responsible for the bands at 1,734 and 1,515 cm(-1), as a result of essential oils, lipids, etc. Since FTIR spectra of Flos rhododendri mollis and Flos chrysanthemi indici are almost identical and it is difficult to discriminate them, two-step identification was investigated via secondary derivative of the FTIR spectra. The bands at 1,656 and 1,515 cm(-1) corresponds to flavonoides in Flos rhododendri mollis and Flos chrysanthemi indici. In the secondary derivative of the FTIR spectrum of Flos chrysanthemi indici, characteristic bands of inulin were present at 1,163, 1,077, 1,026, 986 and 869 cm(-1), and therefore Flos chrysanthemi indici contained inulin as well. Tri-step identification was carried out for Flos rhododendri mollis and Flos chrysanthemi indici by means of comparing their 2D-IR correlation spectra in different wave number range. In the characteristic range of flavonoides (1,700-1,400 cm(-1)), Flos rhododendri mollis exhibited 3 obvious autopeaks, while 10 autopeaks were visualized in the 2D-IR correlation spectrum of Flos chrysanthemi indici Moreover, in the characteristic range of glucoside (1,250-900 cm(-1)), 10 and 9 autopeaks were present in the 2D-IR correlation spectra of Flos rhododendri mollis and Flos chrysanthemi indici, respectively. Therefore, the tri-step identification of FTIR is a time-saving; accurate, cost-saving and convenient method to effectively distinguish traditional Chinese medicines.

Fourier-Transform Infrared Microspectroscopy, a Novel and Rapid Tool for Identification of Yeasts

PubMed Central

Wenning, Mareike; Seiler, Herbert; Scherer, Siegfried

2002-01-01

Fourier-transform infrared (FT-IR) microspectroscopy was used in this study to identify yeasts. Cells were grown to microcolonies of 70 to 250 μm in diameter and transferred from the agar plate by replica stamping to an IR-transparent ZnSe carrier. IR spectra of the replicas on the carrier were recorded using an IR microscope coupled to an IR spectrometer, and identification was performed by comparison to reference spectra. The method was tested by using small model libraries comprising reference spectra of 45 strains from 9 genera and 13 species, recorded with both FT-IR microspectroscopy and FT-IR macrospectroscopy. The results show that identification by FT-IR microspectroscopy is equivalent to that achieved by FT-IR macrospectroscopy but the time-consuming isolation of the organisms prior to identification is not necessary. Therefore, this method also provides a rapid tool to analyze mixed populations. Furthermore, identification of 21 Debaryomyces hansenii and 9 Saccharomyces cerevisiae strains resulted in 92% correct identification at the strain level for S. cerevisiae and 91% for D. hansenii, which demonstrates that the resolution power of FT-IR microspectroscopy may also be used for yeast typing at the strain level. PMID:12324312

DFT, FT-IR, FT-Raman and vibrational studies of 3-methoxyphenyl boronic acid

NASA Astrophysics Data System (ADS)

Patil, N. R.; Hiremath, Sudhir M.; Hiremath, C. S.

2018-05-01

The aim of this work is to study the possible stable, geometrical molecular structure, experimental and theoretical FT-IR and FT-Raman spectroscopic methods of 3-Methoxyphenyl boronic acid (3MPBA). FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1 and 40000-50 cm-1 respectively. The optimized geometric structure and vibrational wavenumbers of the title compound were searched by B3LYP hybrid density functional theory method with 6-311++G (d, p) basis set. The Selectedexperimentalbandswereassignedandcharacterizedonthebasisofthescaledtheoreticalwavenumbersby their potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. Finally, the predicted calculation results were applied to simulated FT-IR and FT-Raman spectra of the title compound, which show agreement with the observed spectra. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

A Protocol, a standard and a (PULI) database for quantitative micro-FTIR measurements of water in nominally anhydrous minerals: an update

NASA Astrophysics Data System (ADS)

Kovacs, Istvan; Udvardi, Beatrix; Pintér, Zsanett; Hidas, Károly; Kutassy, Lászlóné; Falus, György; Lendvay, Pál; István, Török; Zelei, Tamás; Fancsik, Tamás; Gál, Tamás; Mihály, Judith; Németh, Csaba; Ingrin, Jannick; Xia, Qunke; Hermann, Jörg; Stalder, Roland; Perucchi, Andrea; Kamarás, Katalin; Szekrényes, Zsolt

2014-05-01

'Water' (H2O, OH and H+) in the nominally anhydrous minerals (NAMs) of the upper mantle play a key role in determining its geochemical and geophysical properties. Both the concentration and the substitution mechanism of water are important to formulate its effect on material properties. Fourier-transform infrared (FTIR) spectrometry can provide both qualitative and quantitative information on the substitution of water into NAMs, therefore, it is a widely used analytical technique. The quantitative evaluation of micro-FTIR mineral spectra, however, seems to be still rather ambiguous. This is because there are several different - sometimes controversial - ways to measure or estimate the total polarized integrated absorbance (Atot). Furthermore, there are mineral-, substitution mechanism- and wavenumber-dependent calibrations factors available to convert Atot to the absolute concentration of water (usually given in ppm wt.%). No wonder that very different absolute water concentrations may be obtained from the very same IR spectrum. Thus, there is certainly a need for an evaluation protocol which would reduce these uncertainties giving clear instructions how Atot should be obtained and what calibrations factors should be used. This will be introduced in our study. Inter laboratory differences were monitored by analysing the some unoriented grains of the Pakistani olivine standard using different brands of infrared microscopes in several different countries and laboratories worldwide. During these measurements optimal measurement settings for the IR analysis of NAMs were constrained. The results show that the inter laboratory deviations are typically less than 10%. To put constraints on the micro-scale (<50 microns) distribution of water in the Pakistani olivine standard high resolution infrared maps were recorded using a synchrotron light source. The hyper spectral images revealed small-scale heterogeneities within the crystals which otherwise could not have been observed with the aperture size of routine micro-FTIR analysis. Over the last decades several papers and books, dealing with various aspects of water in NAMs reported numerous infrared spectra. To keep up with this rising numbers of infrared spectra an electronic spectral database would be desirable. This was the motivation why we have constructed the Pannon Uniform Lithosheric Infrared (PULI) spectral database ( puli.mfgi.hu ), which by now include over a 1000 spectra of olivine and pyroxenes from the shallow upper mantle. The spectra were collected in uniform electronic formats (txt or xls) which will facilitate the comparison and quantitative re-evaluation.

Distinction of broken cellular wall Ganoderma lucidum spores and G. lucidum spores using FTIR microspectroscopy

NASA Astrophysics Data System (ADS)

Chen, Xianliang; Liu, Xingcun; Sheng, Daping; Huang, Dake; Li, Weizu; Wang, Xin

2012-11-01

In this paper, FTIR microspectroscopy was used to identify broken cellular wall Ganoderma lucidum spores and G. lucidum spores. For IR spectra, broken cellular wall G. lucidum spores and G. lucidum spores were mainly different in the regions of 3000-2800, 1660-1600, 1400-1200 and 1100-1000 cm-1. For curve fitting, the results showed the differences in the protein secondary structures and the polysaccharide structures/content between broken cellular wall G. lucidum spores and G. lucidum spores. Moreover, the value of A1078/A1741 might be a potentially useful factor to distinguish broken cellular wall G. lucidum spores from G. lucidum spores. Additionally, FTIR microspectroscopy could identify broken cellular wall G. lucidum spores and G. lucidum spores accurately when it was combined with hierarchical cluster analysis. The result suggests FTIR microspectroscopy is very simple and efficient for distinction of broken cellular wall G. lucidum spores and G. lucidum spores. The result also indicates FTIR microspectroscopy may be useful for TCM identification.

Rapid estimation of sugar release from winter wheat straw during bioethanol production using FTIR-photoacoustic spectroscopy

DOE PAGES

Bekiaris, Georgios; Lindedam, Jane; Peltre, Clément; ...

2015-06-18

Complexity and high cost are the main limitations for high-throughput screening methods for the estimation of the sugar release from plant materials during bioethanol production. In addition, it is important that we improve our understanding of the mechanisms by which different chemical components are affecting the degradability of plant material. In this study, Fourier transform infrared photoacoustic spectroscopy (FTIR-PAS) was combined with advanced chemometrics to develop calibration models predicting the amount of sugars released after pretreatment and enzymatic hydrolysis of wheat straw during bioethanol production, and the spectra were analysed to identify components associated with recalcitrance. A total of 1122more » wheat straw samples from nine different locations in Denmark and one location in the United Kingdom, spanning a large variation in genetic material and environmental conditions during growth, were analysed. The FTIR-PAS spectra of non-pretreated wheat straw were correlated with the measured sugar release, determined by a high-throughput pretreatment and enzymatic hydrolysis (HTPH) assay. A partial least square regression (PLSR) calibration model predicting the glucose and xylose release was developed. The interpretation of the regression coefficients revealed a positive correlation between the released glucose and xylose with easily hydrolysable compounds, such as amorphous cellulose and hemicellulose. Additionally, we observed a negative correlation with crystalline cellulose and lignin, which inhibits cellulose and hemicellulose hydrolysis. FTIR-PAS was used as a reliable method for the rapid estimation of sugar release during bioethanol production. The spectra revealed that lignin inhibited the hydrolysis of polysaccharides into monomers, while the crystallinity of cellulose retarded its hydrolysis into glucose. Amorphous cellulose and xylans were found to contribute significantly to the released amounts of glucose and xylose, respectively.« less

Rapid estimation of sugar release from winter wheat straw during bioethanol production using FTIR-photoacoustic spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bekiaris, Georgios; Lindedam, Jane; Peltre, Clément

Complexity and high cost are the main limitations for high-throughput screening methods for the estimation of the sugar release from plant materials during bioethanol production. In addition, it is important that we improve our understanding of the mechanisms by which different chemical components are affecting the degradability of plant material. In this study, Fourier transform infrared photoacoustic spectroscopy (FTIR-PAS) was combined with advanced chemometrics to develop calibration models predicting the amount of sugars released after pretreatment and enzymatic hydrolysis of wheat straw during bioethanol production, and the spectra were analysed to identify components associated with recalcitrance. A total of 1122more » wheat straw samples from nine different locations in Denmark and one location in the United Kingdom, spanning a large variation in genetic material and environmental conditions during growth, were analysed. The FTIR-PAS spectra of non-pretreated wheat straw were correlated with the measured sugar release, determined by a high-throughput pretreatment and enzymatic hydrolysis (HTPH) assay. A partial least square regression (PLSR) calibration model predicting the glucose and xylose release was developed. The interpretation of the regression coefficients revealed a positive correlation between the released glucose and xylose with easily hydrolysable compounds, such as amorphous cellulose and hemicellulose. Additionally, we observed a negative correlation with crystalline cellulose and lignin, which inhibits cellulose and hemicellulose hydrolysis. FTIR-PAS was used as a reliable method for the rapid estimation of sugar release during bioethanol production. The spectra revealed that lignin inhibited the hydrolysis of polysaccharides into monomers, while the crystallinity of cellulose retarded its hydrolysis into glucose. Amorphous cellulose and xylans were found to contribute significantly to the released amounts of glucose and xylose, respectively.« less

Infrared Spectroscopy of Carbonaceous-chondrite Inclusions in the Kapoeta Meteorite: Discovery of Nanodiamonds with New Spectral Features and Astrophysical Implications

NASA Astrophysics Data System (ADS)

Abdu, Yassir A.; Hawthorne, Frank C.; Varela, Maria E.

2018-03-01

We report the finding of nanodiamonds, coexisting with amorphous carbon, in carbonaceous-chondrite (CC) material from the Kapoeta achondritic meteorite by Fourier-transform infrared (FTIR) spectroscopy and micro-Raman spectroscopy. In the C–H stretching region (3100–2600 cm‑1), the FTIR spectrum of the Kapoeta CC material (KBr pellet) shows bands attributable to aliphatic CH2 and CH3 groups, and is very similar to IR spectra of organic matter in carbonaceous chondrites and the diffuse interstellar medium. Nanodiamonds, as evidenced by micro-Raman spectroscopy, were found in a dark region (∼400 μm in size) in the KBr pellet. Micro-FTIR spectra collected from this region are dramatically different from the KBr-pellet spectrum, and their C–H stretching region is dominated by a strong and broad absorption band centered at ∼2886 cm‑1 (3.47 μm), very similar to that observed in IR absorption spectra of hydrocarbon dust in dense interstellar clouds. Micro-FTIR spectroscopy also indicates the presence of an aldehyde and a nitrile, and both of the molecules are ubiquitous in dense interstellar clouds. In addition, IR peaks in the 1500–800 cm‑1 region are also observed, which may be attributed to different levels of nitrogen aggregation in diamonds. This is the first evidence for the presence of the 3.47 μm interstellar IR band in meteorites. Our results further support the assignment of this band to tertiary CH groups on the surfaces of nanodiamonds. The presence of the above interstellar bands and the absence of shock features in the Kapoeta nanodiamonds, as indicated by Raman spectroscopy, suggest formation by a nebular-condensation process similar to chemical-vapor deposition.

Identification Of Fatty Acid Isomers By Gas Chromatography / Matrix Isolation / Fourier Transform Infrared Spectroscopy

NASA Astrophysics Data System (ADS)

Mossoba, Magdi M.; McDonald, Richard E.; Chen, Jo-Yun T.; Page, Samuel W.

1989-12-01

Geometric and positional isomers of fatty acid methyl esters (FAME) derived from hydrogenated soybean oil and margarines were separated by silver nitrate-thin layer chromatography (AgNO3-TLC) followed by capillary gas chromatography (GC) and identified by matrix isolation / Fourier transform infrared (MI/FTIR) spectroscopyi,2. Because of the high specificity of the MI technique, it was possible to distinguish between different 18-carbon aliphatic chains of FAME positional isomers with cis or trans configuration, and to determine their degree of unsaturation. For the first time mid-IR spectra were observed for methylene-interrupted or isolated trans, trans or cis/ trans C18 FAME positional isomers. These spectra could be readily differentiated based on unique MI/FTIR spectral characteristics.

Comparison of red blood cells from gastric cancer patients and healthy persons using FTIR spectroscopy

NASA Astrophysics Data System (ADS)

Liu, Hui; Su, Qinglong; Sheng, Daping; Zheng, Wei; Wang, Xin

2017-02-01

In this paper, FTIR spectroscopy was used to compare gastric cancer patients' red blood cells (RBCs) with healthy persons' RBCs. IR spectra were acquired with high resolution. The A1653/A1543 (the protein secondary structures), A1543/A2958 (the relative content of proteins and lipids), A1106/A1166 (the structure and content changes of sugars) and A1543/A1106 (the relative content of proteins and sugars) ratios of gastric cancer patients' RBCs were significantly different from those of healthy persons' RBCs. Curve fitting results showed that the protein secondary structures and sugars' structures had differences between gastric cancer patients' and healthy persons' RBCs. Additionally, FTIR spectroscopy could obtain 95% sensitivity, 70% specificity, 84.2% accuracy and 80.9% positive predictive value in combination with canconical discriminant analysis. The above results indicate FTIR spectroscopy may be useful for diagnosing gastric cancer.

Exploring Geographical Differentiation of the Hoelen Medicinal Mushroom, Wolfiporia extensa (Agaricomycetes), Using Fourier-Transform Infrared Spectroscopy Combined with Multivariate Analysis.

PubMed

Li, Yan; Zhang, Ji; Zhao, Yanli; Liu, Honggao; Wang, Yuanzhong; Jin, Hang

2016-01-01

In this study the geographical differentiation of dried sclerotia of the medicinal mushroom Wolfiporia extensa, obtained from different regions in Yunnan Province, China, was explored using Fourier-transform infrared (FT-IR) spectroscopy coupled with multivariate data analysis. The FT-IR spectra of 97 samples were obtained for wave numbers ranging from 4000 to 400 cm-1. Then, the fingerprint region of 1800-600 cm-1 of the FT-IR spectrum, rather than the full spectrum, was analyzed. Different pretreatments were applied on the spectra, and a discriminant analysis model based on the Mahalanobis distance was developed to select an optimal pretreatment combination. Two unsupervised pattern recognition procedures- principal component analysis and hierarchical cluster analysis-were applied to enhance the authenticity of discrimination of the specimens. The results showed that excellent classification could be obtained after optimizing spectral pretreatment. The tested samples were successfully discriminated according to their geographical locations. The chemical properties of dried sclerotia of W. extensa were clearly dependent on the mushroom's geographical origins. Furthermore, an interesting finding implied that the elevations of collection areas may have effects on the chemical components of wild W. extensa sclerotia. Overall, this study highlights the feasibility of FT-IR spectroscopy combined with multivariate data analysis in particular for exploring the distinction of different regional W. extensa sclerotia samples. This research could also serve as a basis for the exploitation and utilization of medicinal mushrooms.

FT-IR and FT-Raman characterization of non-cellulosic polysaccharides fractions isolated from plant cell wall.

PubMed

Chylińska, Monika; Szymańska-Chargot, Monika; Zdunek, Artur

2016-12-10

The purpose of this work was to reveal the structural changes of cell wall polysaccharides' fractions during tomato fruit development by analysis of spectral data. Mature green and red ripe tomato fruit were taken into consideration. The FT-IR spectra of water soluble pectin (WSP), imidazole soluble pectin (ISP) and diluted alkali soluble pectin (DASP) contained bands typical for pectins. Whereas for KOH fraction spectra bands typical for hemicelluloses were present. The FT-IR spectra showed the drop down of esterification degree of WSP and ISP polysaccharides during maturation. The changes in polysaccharides structure revealed by spectra were the most visible in the case of pectic polysaccharides. The WSP and DASP fraction pectins molecules length were shortened during tomato maturation and ripening. Whereas the ISP fraction spectra analysis showed that this fraction contained rhamnogalacturonan I, but also for red ripe was rich in pectic galactan comparing with ISP fraction from mature green. Copyright © 2016 Elsevier Ltd. All rights reserved.

Infrared spectroscopy as a tool to characterise starch ordered structure--a joint FTIR-ATR, NMR, XRD and DSC study.

PubMed

Warren, Frederick J; Gidley, Michael J; Flanagan, Bernadine M

2016-03-30

Starch has a heterogeneous, semi-crystalline granular structure and the degree of ordered structure can affect its behaviour in foods and bioplastics. A range of methodologies are employed to study starch structure; differential scanning calorimetry, (13)C nuclear magnetic resonance, X-ray diffraction and Fourier transform infrared spectroscopy (FTIR). Despite the appeal of FTIR as a rapid, non-destructive methodology, there is currently no systematically defined quantitative relationship between FTIR spectral features and other starch structural measures. Here, we subject 61 starch samples to structural analysis, and systematically correlate FTIR spectra with other measures of starch structure. A hydration dependent peak position shift in the FTIR spectra of starch is observed, resulting from increased molecular order, but with complex, non-linear behaviour. We demonstrate that FTIR is a tool that can quantitatively probe short range interactions in starch structure. However, the assumptions of linear relationships between starch ordered structure and peak ratios are overly simplistic. Copyright © 2015 Elsevier Ltd. All rights reserved.

FTIR and py-GC-MS spectra of true-fern and seed-fern sphenopterids (Sydney Coalfield, Nova Scotia, Canada, Pennsylvanian)

USGS Publications Warehouse

Zodrow, E.L.; Mastalerz, Maria

2002-01-01

Sphenopterid specimens from the Late Pennsylvanian of Sydney Coalfield, Canada, are investigated by FTIR and py-GC-MS techniques as part of an on-going research project into the biochemistry and chemotaxonomy of Pennsylvanian-age pteridophylls. Included in the investigation are samples of the true-fern species Oligocarpia brongniartii and Zeilleria delicatula that are preserved as naturally macerated cuticles (NMC), and the seed-fern Eusphenopteris neuropteroides that is also preserved as a compression/impression. FTIR spectra of NMC seed-fern E. neuropteroides, and fern sphenopterid O. brongniartii are very similar, except that the latter does not have aromatic bands in the 700-900 cm-1 out-of-plane region, py-GC-MS show more aromatic compounds for the seed fern than for the two true-fern sphenopterids. Another difference between seed-fern and true-fern sphenopterids is a lower ratio of CH2 to CH3 in chemically treated specimens (CTC) for the seed fern. These observations suggest slightly higher aromaticity for the seed ferns, perhaps related to some chemotaxonomic differences. Comparison of FTIR and py-GC-MS characteristics of sphenopterids and other plant groups shows that these two techniques have potential to identifying chemotaxonomic signals from Carboniferous pteridophylls in general, although more data are needed to confirm this. ?? 2002 Elsevier Science B.V. All rights reserved.

Characterization and identification of microorganisms by FT-IR microspectrometry

NASA Astrophysics Data System (ADS)

Ngo-Thi, N. A.; Kirschner, C.; Naumann, D.

2003-12-01

We report on a novel FT-IR approach for microbial characterization/identification based on a light microscope coupled to an infrared spectrometer which offers the possibility to acquire IR-spectra of microcolonies containing only few hundred cells. Microcolony samples suitable for FT-IR microspectroscopic measurements were obtained by a replica technique with a stamping device that transfers spatially accurate cells of microcolonies growing on solid culture plates to a special, IR-transparent or reflecting stamping plate. High quality spectra could be recorded either by applying the transmission/absorbance or the reflectance/absorbance mode of the infrared microscope. Signal to noise ratios higher than 1000 were obtained for microcolonies as small as 40 μm in diameter. Reproducibility levels were established that allowed species and strain identification. The differentiation and classification capacity of the FT-IR microscopic technique was tested for different selected microorganisms. Cluster and factor analysis methods were used to evaluate the complex spectral data. Excellent discrimination between bacteria and yeasts, and at the same time Gram-negative and Gram-positive bacterial strains was obtained. Twenty-two selected strains of different species within the genus Staphylococcus were repetitively measured and could be grouped into correct species cluster. Moreover, the results indicated that the method allows also identifications at the subspecies level. Additionally, the new approach allowed spectral mapping analysis of single colonies which provided spatially resolved characterization of growth heterogeneity within complex microbial populations such as colonies.

[The Study on the Far-FTIR and THz Spectra of Azitromycin Drugs with Different Physical Forms].

PubMed

Yang, Yu-ping; Fan, Li-jie; Cui, Bin; Chen, Gen-xiang; Zhang, Zhen-wei; Zhang, Cun-lin

2015-11-01

Far Fourier transform infrared spectroscopy (Far-FTIR) and terahertz time-domain spectroscopy (THz-TDS) were used to measure the fingerprint spectra of Azitromycin suspension, capsule, tablet and dispersible tablet under vacuum and nitrogen conditions, respectively. In the frequency range of 0.2-15 THz, highly resolved spectral features for Azitromycin suspension were measured and some minor differences were observed between domestic and exotic Azitromycin Suspension, such as linewidth broadening and additional peaks. As same time, for the domestic Azitromycin capsule, tablet and dispersible tablet, the absorption baselines in the range of 0.2-2.7 THz rise with the increase of frequency while absorption peaks become weaker due to the scattering of bigger particles and smaller amount of Azitromycin. Also, the additional peaks are caused by the absorption of filling materials. In parallel with the qualitative measurement, the THz absorption spectra for mixtures of polyethylene (PE) powders and exotic Azithomycin suspension with different concentrations were also measured. According to the linear correlation between the concentration and the absorption intensity, the concentration of effective component can be evaluated accurately. This means that THz-TDS method is suitable for the quality inspection and evaluation of the mixed Azithromycin system.

Application of FT-IR spectroscopy on breast cancer serum analysis

NASA Astrophysics Data System (ADS)

Elmi, Fatemeh; Movaghar, Afshin Fayyaz; Elmi, Maryam Mitra; Alinezhad, Heshmatollah; Nikbakhsh, Novin

2017-12-01

Breast cancer is regarded as the most malignant tumor among women throughout the world. Therefore, early detection and proper diagnostic methods have been known to help save women's lives. Fourier Transform Infrared (FT-IR) spectroscopy, coupled with PCA-LDA analysis, is a new technique to investigate the characteristics of serum in breast cancer. In this study, 43 breast cancer and 43 healthy serum samples were collected, and the FT-IR spectra were recorded for each one. Then, PCA analysis and linear discriminant analysis (LDA) were used to analyze the spectral data. The results showed that there were differences between the spectra of the two groups. Discriminating wavenumbers were associated with several spectral differences over the 950-1200 cm- 1(sugar), 1190-1350 cm- 1 (collagen), 1475-1710 cm- 1 (protein), 1710-1760 cm- 1 (ester), 2800-3000 cm- 1 (stretching motions of -CH2 & -CH3), and 3090-3700 cm- 1 (NH stretching) regions. PCA-LDA performance on serum IR could recognize changes between the control and the breast cancer cases. The diagnostic accuracy, sensitivity, and specificity of PCA-LDA analysis for 3000-3600 cm- 1 (NH stretching) were found to be 83%, 84%, 74% for the control and 80%, 76%, 72% for the breast cancer cases, respectively. The results showed that the major spectral differences between the two groups were related to the differences in protein conformation in serum samples. It can be concluded that FT-IR spectroscopy, together with multivariate data analysis, is able to discriminate between breast cancer and healthy serum samples.

Optical characterization of semiconductor materials by using FTIR-PAS

NASA Astrophysics Data System (ADS)

Arévalo, Fabiola; Saavedra, Renato; Paulraj, M.

2008-11-01

In this paper we discuss the procedures for photoacoustic measurements for semiconducting materials, including bulk samples like Gallium Antimonide (GaSb). The optical absorption at photon energies near the band gap was measured at room temperature using Fourier Transform Infrared Photoacoustic spectroscopy (FTIR-PAS). Measurements were performed using a NEXUS 670 FTIR-spectrometer (from Thermo Nicolet) with a MTEC model 300 PA cell (MTEC Photoacoustics, Inc.). Optical properties of the studied samples were determined from their room temperature PA spectra and band gaps were calculated directly from absorption spectra

Verification of Ganoderma (lingzhi) commercial products by Fourier Transform infrared spectroscopy and two-dimensional IR correlation spectroscopy

NASA Astrophysics Data System (ADS)

Choong, Yew-Keong; Sun, Su-Qin; Zhou, Qun; Lan, Jin; Lee, Han-Lim; Chen, Xiang-Dong

2014-07-01

Ganoderma commercial products are typically based on two sources, raw material (powder form and/or spores) and extract (water and/or solvent). This study compared three types of Ganoderma commercial products using 1 Dimensional Fourier Transform infrared and second derivative spectroscopy. The analyzed spectra of Ganoderma raw material products were compared with spectra of cultivated Ganoderma raw material powder from different mushroom farms in Malaysia. The Ganoderma extract product was also compared with three types of cultivated Ganoderma extracts. Other medicinal Ganoderma contents in commercial extract product that included glucan and triterpenoid were analyzed by using FTIR and 2DIR. The results showed that water extract of cultivated Ganoderma possessed comparable spectra with that of Ganoderma product water extract. By comparing the content of Ganoderma commercial products using FTIR and 2DIR, product content profiles could be detected. In addition, the geographical origin of the Ganoderma products could be verified by comparing their spectra with Ganoderma products from known areas. This study demonstrated the possibility of developing verification tool to validate the purity of commercial medicinal herbal and mushroom products.

Spectroscopic and structural study of the newly synthesized heteroligand complex of copper with creatinine and urea.

PubMed

Gangopadhyay, Debraj; Singh, Sachin Kumar; Sharma, Poornima; Mishra, Hirdyesh; Unnikrishnan, V K; Singh, Bachcha; Singh, Ranjan K

2016-02-05

Study of copper complex of creatinine and urea is very important in life science and medicine. In this paper, spectroscopic and structural study of a newly synthesized heteroligand complex of copper with creatinine and urea has been discussed. Structural studies have been carried out using DFT calculations and spectroscopic analyses were carried out by FT-IR, Raman, UV-vis absorption and fluorescence techniques. The copper complex of creatinine and the heteroligand complex were found to have much increased water solubility as compared to pure creatinine. The analysis of FT-IR and Raman spectra helps to understand the coordination properties of the two ligands and to determine the probable structure of the heteroligand complex. The LIBS spectra of the heteroligand complex reveal that the complex is free from other metal impurities. UV-visible absorption spectra and the fluorescence emission spectra of the aqueous solution of Cu-Crn-urea heteroligand complex at different solute concentrations have been analyzed and the complex is found to be rigid and stable in its monomeric form at very low concentrations. Copyright © 2015 Elsevier B.V. All rights reserved.

Sensing the Structural Differences in Cellulose from Apple and Bacterial Cell Wall Materials by Raman and FT-IR Spectroscopy

PubMed Central

Szymańska-Chargot, Monika; Cybulska, Justyna; Zdunek, Artur

2011-01-01

Raman and Fourier Transform Infrared (FT-IR) spectroscopy was used for assessment of structural differences of celluloses of various origins. Investigated celluloses were: bacterial celluloses cultured in presence of pectin and/or xyloglucan, as well as commercial celluloses and cellulose extracted from apple parenchyma. FT-IR spectra were used to estimate of the Iβ content, whereas Raman spectra were used to evaluate the degree of crystallinity of the cellulose. The crystallinity index (XCRAMAN%) varied from −25% for apple cellulose to 53% for microcrystalline commercial cellulose. Considering bacterial cellulose, addition of xyloglucan has an impact on the percentage content of cellulose Iβ. However, addition of only xyloglucan or only pectins to pure bacterial cellulose both resulted in a slight decrease of crystallinity. However, culturing bacterial cellulose in the presence of mixtures of xyloglucan and pectins results in an increase of crystallinity. The results confirmed that the higher degree of crystallinity, the broader the peak around 913 cm−1. Among all bacterial celluloses the bacterial cellulose cultured in presence of xyloglucan and pectin (BCPX) has the most similar structure to those observed in natural primary cell walls. PMID:22163913

Interaction study of collagen and sericin in blending solution.

PubMed

Duan, Lian; Yuan, Jingjie; Yang, Xiao; Cheng, Xinjian; Li, Jiao

2016-12-01

The interactions of collagen and sericin were studied by fluorescence spectra, ultraviolet spectra, FTIR spectra and dynamic light scattering. The fluorescence quenching in emission spectra and red-shift (283-330nm) in synchronous fluorescence spectra suggested the Tyr of collagen and sericin overlapped with a distance of 3Å, generating excimer. The overlapped Tyr of collagen and sericin decreased the hydrophobicity of collagen, which resulted in the red-shifts (233-240nm) in ultraviolet spectra. Moreover, the red-shifts of amide bands of collagen in FTIR spectra indicated the hydrogen bonds of collagen were weaken and it could also be explained by the overlapped Tyr. The results of 2D-FTIR spectra demonstrated the backbone of collagen molecule was varied and the most susceptible structure of collagen was the triple helix with the presence of sericin. Based on dynamic light scattering, we conjectured large pure collagen aggregates were replaced by hybrid aggregates of collagen and sericin particles after the addition of sericin. With ascending sericin ratio, the diameters of the hybrid aggregates increased and attained maximum with 60% ratio of sericin, which were on account of the increasing excimer number. The results of DSC demonstrated the presence of sericin enhanced the thermal stability of collagen. Copyright © 2016 Elsevier B.V. All rights reserved.

Differentiation of Normal and Malignant Breast Tissues using Infrared Spectroscopy

NASA Astrophysics Data System (ADS)

Mehrotra, Ranjana; Jangir, Deepak Kumar; Gupta, Alka; Kandpal, H. C.

2008-11-01

Infrared spectra of carcinomatous and their normal fore bearing tissues were collected in the 600 cm-1 to 4000 cm-1 region. Fourier Transform Infrared (FTIR) data of infiltrating ductal carcinoma of breast with different grades of malignancy from patients of different age groups were analyzed. Infrared spectra demonstrate significant spectral differences between the tumor sections of normal and the malignant breast tissues. In particular, changes in frequency and intensity in the spectra of protein, nucleic acid and glycogen were observed. This allows to make a qualitative and semi quantitative evaluation of the changes in proliferation activities from normal to diseased tissue. The findings establish a framework for additional studies, which may enable us to establish a relation of the diseased state with its infrared spectra.

Nanocrystalline diamond sensor targeted for selective CRP detection: an ATR-FTIR spectroscopy study.

PubMed

Andersson, Per Ola; Viberg, Pernilla; Forsberg, Pontus; Nikolajeff, Fredrik; Österlund, Lars; Karlsson, Mikael

2016-05-01

Protein immobilization on functionalized fluorine-terminated nanocrystalline (NCD) films was studied by attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy using an immobilization protocol developed to specifically bind C-reactive protein (CRP). Using an ATR-FTIR spectroscopy method employing a force-controlled anvil-type configuration, three critical steps of the ex situ CRP immobilization were analyzed. First, the NCD surface was passivated by deposition of a copolymer layer consisting of polyethylene oxide and polypropylene oxide. Second, a synthetic modified polypeptide binder with high affinity to CRP was covalently attached to the polymeric film. Third, CRP dissolved in aqueous buffer in concentrations of 10-20 μg/mL was added on the functionalized NCD surface. Both the amide I and II bands, due to the polypeptide binder and CRP, were clearly observed in ATR-FTIR spectra. CRP amide I bands were extracted from difference spectra and yielded bands that agreed well with the reported amide I band of free (non-bonded) CRP in solution. Thus, our results show that CRP retains its secondary structure when it is attached to the polypeptide binders. Compared to previous IR studies of CRP in solution, about 200 times lower concentration was applied in the present study. Graphical Abstract Direct non-destructive ATR-FTIR analysis of C-reactive protein (CRP) selectively bound to functionalized nanocrystalline diamond (NCD) sensor surface.

One-step simultaneous differential scanning calorimetry-FTIR microspectroscopy to quickly detect continuous pathways in the solid-state glucose/asparagine Maillard reaction.

PubMed

Hwang, Deng-Fwu; Hsieh, Tzu-Feng; Lin, Shan-Yang

2013-01-01

The stepwise reaction pathway of the solid-state Maillard reaction between glucose (Glc) and asparagine (Asn) was investigated using simultaneous differential scanning calorimetry (DSC)-FTIR microspectroscopy. The color change and FTIR spectra of Glc-Asn physical mixtures (molar ratio = 1:1) preheated to different temperatures followed by cooling were also examined. The successive reaction products such as Schiff base intermediate, Amadori product, and decarboxylated Amadori product in the solid-state Glc-Asn Maillard reaction were first simultaneously evidenced by this unique DSC-FTIR microspectroscopy. The color changed from white to yellow-brown to dark brown, and appearance of new IR peaks confirmed the formation of Maillard reaction products. The present study clearly indicates that this unique DSC-FTIR technique not only accelerates but also detects precursors and products of the Maillard reaction in real time.

Hydration of amino acids: FTIR spectra and molecular dynamics studies.

PubMed

Panuszko, Aneta; Adamczak, Beata; Czub, Jacek; Gojło, Emilia; Stangret, Janusz

2015-11-01

The hydration of selected amino acids, alanine, glycine, proline, valine, isoleucine and phenylalanine, has been studied in aqueous solutions by means of FTIR spectra of HDO isotopically diluted in H2O. The difference spectra procedure and the chemometric method have been applied to remove the contribution of bulk water and thus to separate the spectra of solute-affected HDO. To support interpretation of obtained spectral results, molecular dynamics simulations of amino acids were performed. The structural-energetic characteristic of these solute-affected water molecules shows that, on average, water affected by amino acids forms stronger and shorter H-bonds than those in pure water. Differences in the influence of amino acids on water structure have been noticed. The effect of the hydrophobic side chain of an amino acid on the solvent interactions seems to be enhanced because of the specific cooperative coupling of water strong H-bond chain, connecting the carboxyl and amino groups, with the clathrate-like H-bond network surrounding the hydrocarbon side chain. The parameter derived from the spectral data, which corresponds to the contributions of the population of weak hydrogen bonds of water molecules which have been substituted by the stronger ones in the hydration sphere of amino acids, correlated well with the amino acid hydrophobicity indexes.

Synthesis, X-ray crystallography characterization, vibrational spectroscopic, molecular electrostatic potential maps, thermodynamic properties studies of N,N'-di(p-thiazole)formamidine.

PubMed

Rofouei, M K; Fereyduni, E; Sohrabi, N; Shamsipur, M; Attar Gharamaleki, J; Sundaraganesan, N

2011-01-01

In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of N,N'-di(p-thiazole)formamidine (DpTF). DpTF has been synthesized and characterized by elemental analysis, FT-IR, FT-Raman, 1H NMR, 13C NMR spectroscopy and X-ray single crystal diffraction. The FT-IR and FT-Raman spectra of DpTF were recorded in the solid phase. The optimized geometry was calculated by HF and B3LYP methods using 6-31G(d) basis set. The FT-IR and FT-Raman spectra of DpTF was calculated at the HF/B3LYP/6-31G(d) level and were interpreted in terms of potential energy distribution (PED) analysis. The scaled theoretical wavenumber showed very good agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of DpTF was reported. On the basis of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated, revealing the correlations between Cp,m°, Sm°, Hm° and temperatures. Furthermore, molecular electrostatic potential maps (MESP) and total dipole moment properties of the compound have been calculated. Copyright © 2010 Elsevier B.V. All rights reserved.

Discrimination of wild-growing and cultivated Lentinus edodes by tri-step infrared spectroscopy

NASA Astrophysics Data System (ADS)

Lin, Haojian; Liu, Gang; Yang, Weimei; An, Ran; Ou, Quanhong

2018-01-01

It's not easy to discriminate dried wild-growing Lentinus edodes (WL) and cultivated Lentinus edodes (CL) by conventional method based on the morphological inspection of fruiting bodies. In this paper, fruiting body samples of WL and CL are discriminated by a tri-step IR spectroscopy method, including Fourier transform infrared (FT-IR) spectroscopy, second derivatives infrared (SD-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy under thermal perturbation. The results show that the FT-IR spectra of WL and CL are similar in holistic spectral profile. More significant differences are exhibited in their SD-IR spectra in the range of 1700 - 900 cm-1. Furthermore, more evident differences have been observed in their synchronous 2D-IR spectra in the range of 2970 - 2900, 1678 - 1390, 1250 -1104 and 1090 - 1030 cm-1. The CL has thirteen auto-peaks at 2958, 2921, 1649, 1563, 1450, 1218, 1192, 1161, 1140, 1110, 1082, 1065 and 1047 cm-1, in which the four strongest auto-peaks are at 2921, 1563, 1192 and 1082 cm-1. The WL shows fifteen auto-peaks at 2960, 2937, 2921, 1650, 1615, 1555, 1458, 1219, 1190, 1138, 1111, 1084, 1068, 1048 and 1033 cm-1, in which the four strongest auto-peaks are at 2921, 1650, 1190 and 1068 cm-1. This study shows the potential of FT-IR spectroscopy and 2D correlation analysis in a simple and quick distinction of wild-growing and cultivated mushrooms.

Fourier transform infrared and Raman spectroscopic characterization of homogeneous solution concentration gradients near a container wall at different temperatures

NASA Technical Reports Server (NTRS)

Loo, B. H.; Burns, D. H.; Lee, Y. G. L.; Emerson, M. T.

1991-01-01

Fourier transform infrared (FTIR) and Raman spectroscopic techniques were used to study the solution concentration gradient in succino nitrile-rich and water-rich homogeneous solutions. The spectroscopic data shows significant concentration dependency. Although FTIR-attenuated total reflectance could not yield surface spectra since the evanescent infrared wave penetrated deep into the bulk solution, it showed that water-rich clusters were decreased at higher temperatures. This result is consistent with the calorimetric results reported earlier.

Fourier transform infrared spectroscopy combined with chemometrics for discrimination of Curcuma longa, Curcuma xanthorrhiza and Zingiber cassumunar

NASA Astrophysics Data System (ADS)

Rohaeti, Eti; Rafi, Mohamad; Syafitri, Utami Dyah; Heryanto, Rudi

2015-02-01

Turmeric (Curcuma longa), java turmeric (Curcuma xanthorrhiza) and cassumunar ginger (Zingiber cassumunar) are widely used in traditional Indonesian medicines (jamu). They have similar color for their rhizome and possess some similar uses, so it is possible to substitute one for the other. The identification and discrimination of these closely-related plants is a crucial task to ensure the quality of the raw materials. Therefore, an analytical method which is rapid, simple and accurate for discriminating these species using Fourier transform infrared spectroscopy (FTIR) combined with some chemometrics methods was developed. FTIR spectra were acquired in the mid-IR region (4000-400 cm-1). Standard normal variate, first and second order derivative spectra were compared for the spectral data. Principal component analysis (PCA) and canonical variate analysis (CVA) were used for the classification of the three species. Samples could be discriminated by visual analysis of the FTIR spectra by using their marker bands. Discrimination of the three species was also possible through the combination of the pre-processed FTIR spectra with PCA and CVA, in which CVA gave clearer discrimination. Subsequently, the developed method could be used for the identification and discrimination of the three closely-related plant species.

Investigation of Apple Jelly Contaminant in Military Jet Fuel

DTIC Science & Technology

2002-03-01

Page 10.2.4FT-IR Properties of Sodium Polyacrylate ..................................................... 134 10.2.5Effect of SDA on Thick Apple Jelly...Acidified Synthetic Apple Jelly JAW1-56-1 ......... 133 64. FT-IR Spectrum of Sodium Polyacrylate ...135 65. FT-IR Spectrum of Sodium Polyacrylate (1450 to 1760 cm-1) ............................... 135 66. FT-IR Spectra of SDA, Thick

Discrimination of edible oils and fats by combination of multivariate pattern recognition and FT-IR spectroscopy: a comparative study between different modeling methods.

PubMed

Javidnia, Katayoun; Parish, Maryam; Karimi, Sadegh; Hemmateenejad, Bahram

2013-03-01

By using FT-IR spectroscopy, many researchers from different disciplines enrich the experimental complexity of their research for obtaining more precise information. Moreover chemometrics techniques have boosted the use of IR instruments. In the present study we aimed to emphasize on the power of FT-IR spectroscopy for discrimination between different oil samples (especially fat from vegetable oils). Also our data were used to compare the performance of different classification methods. FT-IR transmittance spectra of oil samples (Corn, Colona, Sunflower, Soya, Olive, and Butter) were measured in the wave-number interval of 450-4000 cm(-1). Classification analysis was performed utilizing PLS-DA, interval PLS-DA, extended canonical variate analysis (ECVA) and interval ECVA methods. The effect of data preprocessing by extended multiplicative signal correction was investigated. Whilst all employed method could distinguish butter from vegetable oils, iECVA resulted in the best performances for calibration and external test set with 100% sensitivity and specificity. Copyright © 2012 Elsevier B.V. All rights reserved.

Quantitative and Qualitative Characterization of Gentiana rigescens Franch (Gentianaceae) on Different Parts and Cultivations Years by HPLC and FTIR Spectroscopy

PubMed Central

Qi, Lu-Ming; Zuo, Zhi-Tian

2017-01-01

Gentiana rigescens Franch (Gentianaceae) is a famous medicinal plant for treatments of rheumatism, convulsion, and jaundice. Comprehensive investigation of different parts and cultivation years of this plant has not yet been conducted. This study presents the quantitative and qualitative characterization of iridoid glycosides from G. rigescens performed by HPLC and FTIR spectroscopy techniques. The accumulations of loganic acid, swertiamarin, gentiopicroside, and sweroside were determined. Results indicated that their content and distribution in different parts and cultivation years exhibit great variations. Gentiopicroside was identified as the most abundant compound among iridoid glycosides and its highest level was observed in the root of 2-year-old plant. With respect to qualitative variation of metabolic profile, the 1800–800 cm−1 band of FTIR spectra successfully discriminated different parts and cultivation years with the aid of PLS-DA. In addition, combined with PLSR, the feasibility of FTIR spectroscopy for determination of gentiopicroside was investigated by selecting characteristic wavelengths (1800–800 cm−1), which presented a good performance with a residual predictive deviation (RPD) of 3.646. Our results suggested that HPLC and FTIR techniques can complement each other and could be simultaneously applied for comparing and analyzing different parts and cultivation years of G. rigescens. PMID:28656121

Predicting ambient aerosol thermal-optical reflectance measurements from infrared spectra: elemental carbon

NASA Astrophysics Data System (ADS)

Dillner, A. M.; Takahama, S.

2015-10-01

Elemental carbon (EC) is an important constituent of atmospheric particulate matter because it absorbs solar radiation influencing climate and visibility and it adversely affects human health. The EC measured by thermal methods such as thermal-optical reflectance (TOR) is operationally defined as the carbon that volatilizes from quartz filter samples at elevated temperatures in the presence of oxygen. Here, methods are presented to accurately predict TOR EC using Fourier transform infrared (FT-IR) absorbance spectra from atmospheric particulate matter collected on polytetrafluoroethylene (PTFE or Teflon) filters. This method is similar to the procedure developed for OC in prior work (Dillner and Takahama, 2015). Transmittance FT-IR analysis is rapid, inexpensive and nondestructive to the PTFE filter samples which are routinely collected for mass and elemental analysis in monitoring networks. FT-IR absorbance spectra are obtained from 794 filter samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011. Partial least squares regression is used to calibrate sample FT-IR absorbance spectra to collocated TOR EC measurements. The FT-IR spectra are divided into calibration and test sets. Two calibrations are developed: one developed from uniform distribution of samples across the EC mass range (Uniform EC) and one developed from a uniform distribution of Low EC mass samples (EC < 2.4 μg, Low Uniform EC). A hybrid approach which applies the Low EC calibration to Low EC samples and the Uniform EC calibration to all other samples is used to produce predictions for Low EC samples that have mean error on par with parallel TOR EC samples in the same mass range and an estimate of the minimum detection limit (MDL) that is on par with TOR EC MDL. For all samples, this hybrid approach leads to precise and accurate TOR EC predictions by FT-IR as indicated by high coefficient of determination (R2; 0.96), no bias (0.00 μg m-3, a concentration value based on the nominal IMPROVE sample volume of 32.8 m3), low error (0.03 μg m-3) and reasonable normalized error (21 %). These performance metrics can be achieved with various degrees of spectral pretreatment (e.g., including or excluding substrate contributions to the absorbances) and are comparable in precision and accuracy to collocated TOR measurements. Only the normalized error is higher for the FT-IR EC measurements than for collocated TOR. FT-IR spectra are also divided into calibration and test sets by the ratios OC/EC and ammonium/EC to determine the impact of OC and ammonium on EC prediction. We conclude that FT-IR analysis with partial least squares regression is a robust method for accurately predicting TOR EC in IMPROVE network samples, providing complementary information to TOR OC predictions (Dillner and Takahama, 2015) and the organic functional group composition and organic matter estimated previously from the same set of sample spectra (Ruthenburg et al., 2014).

Predicting ambient aerosol Thermal Optical Reflectance (TOR) measurements from infrared spectra: elemental carbon

NASA Astrophysics Data System (ADS)

Dillner, A. M.; Takahama, S.

2015-06-01

Elemental carbon (EC) is an important constituent of atmospheric particulate matter because it absorbs solar radiation influencing climate and visibility and it adversely affects human health. The EC measured by thermal methods such as Thermal-Optical Reflectance (TOR) is operationally defined as the carbon that volatilizes from quartz filter samples at elevated temperatures in the presence of oxygen. Here, methods are presented to accurately predict TOR EC using Fourier Transform Infrared (FT-IR) absorbance spectra from atmospheric particulate matter collected on polytetrafluoroethylene (PTFE or Teflon) filters. This method is similar to the procedure tested and developed for OC in prior work (Dillner and Takahama, 2015). Transmittance FT-IR analysis is rapid, inexpensive, and non-destructive to the PTFE filter samples which are routinely collected for mass and elemental analysis in monitoring networks. FT-IR absorbance spectra are obtained from 794 filter samples from seven Interagency Monitoring of PROtected Visual Environment (IMPROVE) sites collected during 2011. Partial least squares regression is used to calibrate sample FT-IR absorbance spectra to collocated TOR EC measurements. The FTIR spectra are divided into calibration and test sets. Two calibrations are developed, one which is developed from uniform distribution of samples across the EC mass range (Uniform EC) and one developed from a~uniform distribution of low EC mass samples (EC < 2.4 μg, Low Uniform EC). A hybrid approach which applies the low EC calibration to low EC samples and the Uniform EC calibration to all other samples is used to produces predictions for low EC samples that have mean error on par with parallel TOR EC samples in the same mass range and an estimate of the minimum detection limit (MDL) that is on par with TOR EC MDL. For all samples, this hybrid approach leads to precise and accurate TOR EC predictions by FT-IR as indicated by high coefficient of variation (R2; 0.96), no bias (0.00 μg m-3, concentration value based on the nominal IMPROVE sample volume of 32.8 m-3), low error (0.03 μg m-3) and reasonable normalized error (21 %). These performance metrics can be achieved with various degrees of spectral pretreatment (e.g., including or excluding substrate contributions to the absorbances) and are comparable in precision and accuracy to collocated TOR measurements. Only the normalized error is higher for the FT-IR EC measurements than for collocated TOR. FT-IR spectra are also divided into calibration and test sets by the ratios OC/EC and ammonium/EC to determine the impact of OC and ammonium on EC prediction. We conclude that FT-IR analysis with partial least squares regression is a robust method for accurately predicting TOR EC in IMPROVE network samples; providing complementary information to TOR OC predictions (Dillner and Takahama, 2015) and the organic functional group composition and organic matter (OM) estimated previously from the same set of sample spectra (Ruthenburg et al., 2014).

The use of UV, FT-IR and Raman spectra for the identification of the newest penem analogs: solutions based on mathematic procedure and the density functional theory.

PubMed

Cielecka-Piontek, J; Lewandowska, K; Barszcz, B; Paczkowska, M

2013-02-15

The application of ultraviolet, FT-IR and Raman spectra was proposed for identification studies of the newest penem analogs (doripenem, biapenem and faropenem). An identification of the newest penem analogs based on their separation from related substances was achieved after the application of first derivative of direct spectra in ultraviolet which permitted elimination of overlapping effects. A combination of experimental and theoretical studies was performed for analyzing the structure and vibrational spectra (FT-IR and Raman spectra) of doripenem, biapenem and faropenem. The calculations were conducted using the density functional theory with the B3LYP hybrid functional and 6-31G(d,p) basis set. The confirmation of the applicability of the DFT methodology for interpretation of vibrational IR and Raman spectra of the newest penem analogs contributed to determination of changes of vibrations in the area of the most labile bonds. By employing the theoretical approach it was possible to eliminate necessity of using reference standards which - considering the instability of penem analogs - require that correction coefficients are factored in. Copyright © 2012 Elsevier B.V. All rights reserved.

Distinction of broken cellular wall Ganoderma lucidum spores and G. lucidum spores using FTIR microspectroscopy.

PubMed

Chen, Xianliang; Liu, Xingcun; Sheng, Daping; Huang, Dake; Li, Weizu; Wang, Xin

2012-11-01

In this paper, FTIR microspectroscopy was used to identify broken cellular wall Ganoderma lucidum spores and G. lucidum spores. For IR spectra, broken cellular wall G. lucidum spores and G. lucidum spores were mainly different in the regions of 3000-2800, 1660-1600, 1400-1200 and 1100-1000 cm(-1). For curve fitting, the results showed the differences in the protein secondary structures and the polysaccharide structures/content between broken cellular wall G. lucidum spores and G. lucidum spores. Moreover, the value of A1078/A1741 might be a potentially useful factor to distinguish broken cellular wall G. lucidum spores from G. lucidum spores. Additionally, FTIR microspectroscopy could identify broken cellular wall G. lucidum spores and G. lucidum spores accurately when it was combined with hierarchical cluster analysis. The result suggests FTIR microspectroscopy is very simple and efficient for distinction of broken cellular wall G. lucidum spores and G. lucidum spores. The result also indicates FTIR microspectroscopy may be useful for TCM identification. Copyright © 2012 Elsevier B.V. All rights reserved.

FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate

NASA Astrophysics Data System (ADS)

Kanagathara, N.; Marchewka, M. K.; Drozd, M.; Renganathan, N. G.; Gunasekaran, S.; Anbalagan, G.

2013-08-01

Melaminium perchlorate monohydrate (MPM), an organic material has been synthesized by slow solvent evaporation method at room temperature. Powder X-ray diffraction analysis confirms that MPM crystal belongs to triclinic system with space group P-1. FTIR and FT Raman spectra are recorded at room temperature. Functional group assignment has been made for the melaminium cations and perchlorate anions. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory (DFT) calculations using Firefly (PC GAMESS) version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with experimental values. The assignment of the bands has been made on the basis of the calculated PED. The Mulliken charges, HOMO-LUMO orbital energies are analyzed directly from Firefly program log files and graphically illustrated. HOMO-LUMO energy gap and other related molecular properties are also calculated. The theoretically constructed FT-IR and FT-Raman spectra of MPM coincide with the experimental one. The chemical structure of the compound has been established by 1H and 13C NMR spectra. No detectable signal was observed during powder test for second harmonic generation.

Material Assessment of L97A1/L96A1 Grenades by Fourier Transform Infrared Spectroscopy and Thermogravimetric Analysis

DTIC Science & Technology

2010-12-01

infrared (FTIR) spectroscopy Differential scanning calorimetry ( DSC ) L97A1/L96A1 grenades Thermogravimetric analysis (TGA) 16. SECURITY CLASSIFICATION OF...Spectroscopy The FTIR scan (fig. 3) shows two baseline materials • The blue spectra represent the Nylon 6 sample • The black spectra represent Nylon 6...The black spectra represent a sample taken from the body of the older grenade body • The relative size and location of all the peaks are identical

Understanding Microbe-Mineral Reactions Using Synchrotron Radiation Fourier Transform Infrared Spectromicroscopy

NASA Astrophysics Data System (ADS)

Kauffman, M. E.; Lehman, R. M.; Martin, M. C.; Bauer, W. F.

2002-12-01

Microorganisms are able to alter their surrounding microenvironment to an extent not predicted by the thermodynamics of the macro-environment chemistry. Microbially induced environmental alterations include weathering, biomineralization and mobilization or immobilization of authegenic metals or contaminants. Microbial colonization of surfaces, followed by biofilm formation, are the first steps in alteration processes. With the exception of iron oxides and iron-reducing bacteria, the fundamentals of how microbes react with various mineral surfaces is not well understood. Synchrotron radiation Fourier transform infrared spectromicroscopy (SR-FTIR) is a non-destructive analytical technique capable of probing, in situ, the microbe-mineral interface. The SR-FTIR beamline 1.4.3, at the Advanced Light Source, Berkeley, CA, has a diffraction-limited spatial resolution of 10 um, is 2-3 orders of magnitude brighter than traditional FTIR, and is not harmful to living samples. Aliquots of pure cultures of Burkholderia cepacia G4 were deposited on four individual mineral surfaces (plagioclase, ilmenite, augite and olivine) and spectra were collected within 20-40 min. Reference spectra were collected from the same pure cultures deposited on gold-coated glass slides. Additionally, reference spectra were collected of commercially available biomolecules deposited on the four individual mineral specimens. The spectra of the bacterial cells on gold and the spectra of the separate biomolecules contained all the relevant peaks documented in the literature. However, the spectra collected from the microbe-mineral interfaces were markedly different from the reference spectra and varied between the four mineral surfaces. Bacterial cells in contact with plagioclase exhibited predominantly absorption bands associated with phosphate groups, while the spectra of olivine and bacterial cells were limited to absorption bands associated with bacterial proteins. Spectra of the same bacterial cells in contact with augite indicated a strong peak attributed to amino acids, specifically tyrosine. The results presented here document the changes in the biogeochemistry of the microbial-mineral interface that can occur within minutes when cells react to various mineral surfaces. These results advance the understanding of how microorganisms impact the natural environment.

Application of PCA and SIMCA statistical analysis of FT-IR spectra for the classification and identification of different slag types with environmental origin.

PubMed

Stumpe, B; Engel, T; Steinweg, B; Marschner, B

2012-04-03

In the past, different slag materials were often used for landscaping and construction purposes or simply dumped. Nowadays German environmental laws strictly control the use of slags, but there is still a remaining part of 35% which is uncontrolled dumped in landfills. Since some slags have high heavy metal contents and different slag types have typical chemical and physical properties that will influence the risk potential and other characteristics of the deposits, an identification of the slag types is needed. We developed a FT-IR-based statistical method to identify different slags classes. Slags samples were collected at different sites throughout various cities within the industrial Ruhr area. Then, spectra of 35 samples from four different slags classes, ladle furnace (LF), blast furnace (BF), oxygen furnace steel (OF), and zinc furnace slags (ZF), were determined in the mid-infrared region (4000-400 cm(-1)). The spectra data sets were subject to statistical classification methods for the separation of separate spectral data of different slag classes. Principal component analysis (PCA) models for each slag class were developed and further used for soft independent modeling of class analogy (SIMCA). Precise classification of slag samples into four different slag classes were achieved using two different SIMCA models stepwise. At first, SIMCA 1 was used for classification of ZF as well as OF slags over the total spectral range. If no correct classification was found, then the spectrum was analyzed with SIMCA 2 at reduced wavenumbers for the classification of LF as well as BF spectra. As a result, we provide a time- and cost-efficient method based on FT-IR spectroscopy for processing and identifying large numbers of environmental slag samples.

Rapid detection of frozen-then-thawed minced beef using multispectral imaging and Fourier transform infrared spectroscopy.

PubMed

Ropodi, Athina I; Panagou, Efstathios Z; Nychas, George-John E

2018-01-01

In recent years, fraud detection has become a major priority for food authorities, as fraudulent practices can have various economic and safety consequences. This work explores ways of identifying frozen-then-thawed minced beef labeled as fresh in a rapid, large-scale and cost-effective way. For this reason, freshly-ground beef was purchased from seven separate shops at different times, divided in fifteen portions and placed in Petri dishes. Multi-spectral images and FTIR spectra of the first five were immediately acquired while the remaining were frozen (-20°C) and stored for 7 and 32days (5 samples for each time interval). Samples were thawed and subsequently subjected to similar data acquisition. In total, 105 multispectral images and FTIR spectra were collected which were further analyzed using partial least-squares discriminant analysis and support vector machines. Two meat batches (30 samples) were reserved for independent validation and the remaining five batches were divided in training and test set (75 samples). Results showed 100% overall correct classification for test and external validation MSI data, while FTIR data yielded 93.3 and 96.7% overall correct classification for FTIR test set and external validation set respectively. Copyright © 2017 Elsevier Ltd. All rights reserved.

Determination of chemical changes in Isatis indigotica seeds carried after Chinese first spaceship with FTIR and 2D-IR correlation spectroscopy.

PubMed

Chen, Xiangdong; Keong, Choong Yew; Mei, Xiling; Lan, Jin

2014-04-24

Spaceflight represents a complex environmental condition. Space mutagenesis breeding has achieved and marked certain results over the years. This method was employed in our previous studies in order to obtain improved germplasm of Isatis indigotica. This study is to determine the chemical changes in I. indigotica seeds carried after Chinese first spaceship (Shenzhou I). Fourier transform infrared (FTIR), second derivative and two-dimensional infrared (2DIR) correlation spectroscopy were used in analysis. Not much differences between the two spectra were found except the peaks in the range of 1500-1200 cm(-)(1) which was about 7 cm(-)(1) different and indicated the absorption could be initialed from different bonds. SP4 showed different derivative compared with C4 in the second derivative spectra of 1200-800 cm(-)(1). The stronger signal of 2DIR in SP4 indicated the protein content of the seed was changed after spaceflight. It is concluded that spaceflight provided an extreme condition that caused changes of chemical properties in I. indigotica. Copyright © 2014 Elsevier B.V. All rights reserved.

[A study of Boletus bicolor from different areas using Fourier transform infrared spectrometry].

PubMed

Zhou, Zai-Jin; Liu, Gang; Ren, Xian-Pei

2010-04-01

It is hard to differentiate the same species of wild growing mushrooms from different areas by macromorphological features. In this paper, Fourier transform infrared (FTIR) spectroscopy combined with principal component analysis was used to identify 58 samples of boletus bicolor from five different areas. Based on the fingerprint infrared spectrum of boletus bicolor samples, principal component analysis was conducted on 58 boletus bicolor spectra in the range of 1 350-750 cm(-1) using the statistical software SPSS 13.0. According to the result, the accumulated contributing ratio of the first three principal components accounts for 88.87%. They included almost all the information of samples. The two-dimensional projection plot using first and second principal component is a satisfactory clustering effect for the classification and discrimination of boletus bicolor. All boletus bicolor samples were divided into five groups with a classification accuracy of 98.3%. The study demonstrated that wild growing boletus bicolor at species level from different areas can be identified by FTIR spectra combined with principal components analysis.

Fourier Transform Infrared Spectroscopy (FTIR) and Multivariate Analysis for Identification of Different Vegetable Oils Used in Biodiesel Production

PubMed Central

Mueller, Daniela; Ferrão, Marco Flôres; Marder, Luciano; da Costa, Adilson Ben; de Cássia de Souza Schneider, Rosana

2013-01-01

The main objective of this study was to use infrared spectroscopy to identify vegetable oils used as raw material for biodiesel production and apply multivariate analysis to the data. Six different vegetable oil sources—canola, cotton, corn, palm, sunflower and soybeans—were used to produce biodiesel batches. The spectra were acquired by Fourier transform infrared spectroscopy using a universal attenuated total reflectance sensor (FTIR-UATR). For the multivariate analysis principal component analysis (PCA), hierarchical cluster analysis (HCA), interval principal component analysis (iPCA) and soft independent modeling of class analogy (SIMCA) were used. The results indicate that is possible to develop a methodology to identify vegetable oils used as raw material in the production of biodiesel by FTIR-UATR applying multivariate analysis. It was also observed that the iPCA found the best spectral range for separation of biodiesel batches using FTIR-UATR data, and with this result, the SIMCA method classified 100% of the soybean biodiesel samples. PMID:23539030

Analysis of Chuanxiong Rhizoma and its active components by Fourier transform infrared spectroscopy combined with two-dimensional correlation infrared spectroscopy.

PubMed

Guo, Yizhen; Lv, Beiran; Wang, Jingjuan; Liu, Yang; Sun, Suqin; Xiao, Yao; Lu, Lina; Xiang, Li; Yang, Yanfang; Qu, Lei; Meng, Qinghong

2016-01-15

As complicated mixture systems, active components of Chuanxiong Rhizoma are very difficult to identify and discriminate. In this paper, the macroscopic IR fingerprint method including Fourier transform infrared spectroscopy (FT-IR), the second derivative infrared spectroscopy (SD-IR) and two-dimensional correlation infrared spectroscopy (2DCOS-IR), was applied to study and identify Chuanxiong raw materials and its different segmented production of HPD-100 macroporous resin. Chuanxiong Rhizoma is rich in sucrose. In the FT-IR spectra, water eluate is more similar to sucrose than the powder and the decoction. Their second derivative spectra amplified the differences and revealed the potentially characteristic IR absorption bands and combined with the correlation coefficient, concluding that 50% ethanol eluate had more ligustilide than other eluates. Finally, it can be found from 2DCOS-IR spectra that proteins were extracted by ethanol from Chuanxiong decoction by HPD-100 macroporous resin. It was demonstrated that the above three-step infrared spectroscopy could be applicable for quick, non-destructive and effective analysis and identification of very complicated and similar mixture systems of traditional Chinese medicines. Copyright © 2015 Elsevier B.V. All rights reserved.

Multivariate analysis of ATR-FTIR spectra for assessment of oil shale organic geochemical properties

USGS Publications Warehouse

Washburn, Kathryn E.; Birdwell, Justin E.

2013-01-01

In this study, attenuated total reflectance (ATR) Fourier transform infrared spectroscopy (FTIR) was coupled with partial least squares regression (PLSR) analysis to relate spectral data to parameters from total organic carbon (TOC) analysis and programmed pyrolysis to assess the feasibility of developing predictive models to estimate important organic geochemical parameters. The advantage of ATR-FTIR over traditional analytical methods is that source rocks can be analyzed in the laboratory or field in seconds, facilitating more rapid and thorough screening than would be possible using other tools. ATR-FTIR spectra, TOC concentrations and Rock–Eval parameters were measured for a set of oil shales from deposits around the world and several pyrolyzed oil shale samples. PLSR models were developed to predict the measured geochemical parameters from infrared spectra. Application of the resulting models to a set of test spectra excluded from the training set generated accurate predictions of TOC and most Rock–Eval parameters. The critical region of the infrared spectrum for assessing S1, S2, Hydrogen Index and TOC consisted of aliphatic organic moieties (2800–3000 cm−1) and the models generated a better correlation with measured values of TOC and S2 than did integrated aliphatic peak areas. The results suggest that combining ATR-FTIR with PLSR is a reliable approach for estimating useful geochemical parameters of oil shales that is faster and requires less sample preparation than current screening methods.

Rapid discrimination of three Uighur medicine of Eremurus by FT-IR combined with 2DCOS-IR

NASA Astrophysics Data System (ADS)

Zhu, Yun; Xu, Chang-hua; Huang, Jian; Li, Guo-yu; Zhou, Qun; Liu, Xin-Hu; Sun, Su-qin; Wang, Jin-hui

2014-07-01

As complicated mixture systems, traditional Chinese medicines (TCMs) are difficult to be identified and discriminated, especially for the drug samples originated from the same source. In this study, a tri-step infrared spectroscopy method, i.e., conventional infrared spectroscopy (FT-IR) combined with second derivatives spectra and two-dimensional correlation infrared spectroscopy (2DCOS-IR), was employed to study and identify three Uighur drugs of Eremurus in Xinjiang, i.e. Eremurus altaicus (Pall.) Stev (AET), E. inderiensis (M.Bieb.)Regel(CB), E. anisopterus (Kar.et Kir.) Regel(YC). It was founded that the conventional IR spectra of the three species Eremurus were very similar based on the peak positions and shapes, indicating that the three had similar chemical profiles. On the basis of the different IR spectra of reference compounds and microscopic identification, the roots of YC, CB and AET all have comparable amount of calcium oxalate. The second derivative spectra of Eremurus enhanced the spectral resolution and amplified the small differences, especially at about 1468 cm-1, 1454 cm-1, and 1164 cm-1, and subsequently provided some dissimilarity in their calcium oxalate content. AET has relatively higher content of calcium oxalate but the lower content of anthraquinones. Moreover, the 2D-IR spectra revealed tiny differences among the three species by providing dynamic structural information of their chemical components in a more direct and visual way. The differences embodied mainly on the intensity of the auto-peaks at 971 cm-1, 1008 cm-1, 1468 cm-1 and 1578 cm-1. As a result, it was demonstrated that the macroscopic IR fingerprint method could discriminate the three similar Uighur drugs, YC, CB and AET.

Comparative study on ATR-FTIR calibration models for monitoring solution concentration in cooling crystallization

NASA Astrophysics Data System (ADS)

Zhang, Fangkun; Liu, Tao; Wang, Xue Z.; Liu, Jingxiang; Jiang, Xiaobin

2017-02-01

In this paper calibration model building based on using an ATR-FTIR spectroscopy is investigated for in-situ measurement of the solution concentration during a cooling crystallization process. The cooling crystallization of L-glutamic Acid (LGA) as a case is studied here. It was found that using the metastable zone (MSZ) data for model calibration can guarantee the prediction accuracy for monitoring the operating window of cooling crystallization, compared to the usage of undersaturated zone (USZ) spectra for model building as traditionally practiced. Calibration experiments were made for LGA solution under different concentrations. Four candidate calibration models were established using different zone data for comparison, by using a multivariate partial least-squares (PLS) regression algorithm for the collected spectra together with the corresponding temperature values. Experiments under different process conditions including the changes of solution concentration and operating temperature were conducted. The results indicate that using the MSZ spectra for model calibration can give more accurate prediction of the solution concentration during the crystallization process, while maintaining accuracy in changing the operating temperature. The primary reason of prediction error was clarified as spectral nonlinearity for in-situ measurement between USZ and MSZ. In addition, an LGA cooling crystallization experiment was performed to verify the sensitivity of these calibration models for monitoring the crystal growth process.

FT-IR spectroscopic studies of polycyclic aromatic hydrocarbons

NASA Technical Reports Server (NTRS)

Salisbury, D. W.; Allen, J. E., Jr.; Donn, B.; Moore, W. J.; Khanna, R. K.

1990-01-01

Proper assessment of the hypothesis which correlates polycyclic aromatic hydrocarbons (PAHs) with the unidentified infrared emission bands requires additional experimental laboratory data. In order to address this need, thermal infrared emission studies were performed on a subset of PAHs suggested to be of astrophysical importance. It was proposed that infrared emission from interstellar PAHs occurs following absorption of an ultraviolet photon. Since energy transfer to the ground electronic state can be rapid for a species in which intersystem crossing is negligible, the emission spectrum may be viewed as resulting from an equilibrium vibrational temperature (Leger and d'Hendecourt, 1987). This has been the basis for using infrared absorption spectra to calculate the corresponding emission spectra at various temperatures. These calculations were made using room temperature infrared absorption coefficients instead of those at the temperature of interest because of the latter's unavailability. The present studies are designed to address the differences between the calculated and experimental thermal emission spectra and to provide information which will be useful in future ultraviolet induced infrared fluorescence studies. The emission spectra have been obtained for temperatures up to 825K using an emission cell designed to mount against an external port of an FT-IR spectrometer. These spectra provide information concerning relative band intensities and peak positions which is unavailable from previous calculations.

Two-dimensional (2D) infrared correlation study of the structural characterization of a surface immobilized polypeptide film stimulated by pH

NASA Astrophysics Data System (ADS)

Chae, Boknam; Son, Seok Ho; Kwak, Young Jun; Jung, Young Mee; Lee, Seung Woo

2016-11-01

The pH-induced structural changes to surface immobilized poly (L-glutamic acid) (PLGA) films were examined by Fourier transform infrared (FTIR) spectroscopy and two-dimensional (2D) correlation analysis. Significant spectral changes were observed in the FTIR spectra of the surface immobilized PLGA film between pH 6 and 7. The 2D correlation spectra constructed from the pH-dependent FTIR spectra of the surface immobilized PLGA films revealed the spectral changes induced by the alternations of the protonation state of the carboxylic acid group in the PLGA side chain. When the pH was increased from 6 to 8, weak spectral changes in the secondary structure of the PLGA main chain were induced by deprotonation of the carboxylic acid side group.

Development of search prefilters for infrared library searching of clear coat paint smears.

PubMed

Lavine, Barry K; Fasasi, Ayuba; Mirjankar, Nikhil; Sandercock, Mark

2014-02-01

Search prefilters developed from spectral data collected on two 6700 Thermo-Nicolet FTIR spectrometers were able to identify the respective manufacturing plant and the production line of an automotive vehicle from its clear coat paint smear using IR transmission spectra collected on a Bio-Rad 40A or Bio-Rad 60 FTIR spectrometer. All four spectrometers were equipped with DTGS detectors. An approach based on instrumental line functions was used to transfer the classification model between the Thermo-Nicolet and Bio-Rad instruments. In this study, 209 IR spectra of clear coat paint smears comprising the training set were collected using two Thermo-Nicolet 6700 IR spectrometers, whereas the validation set consisted of 242 IR spectra of clear coats obtained using two Bio-Rad FTIR instruments. © 2013 Published by Elsevier B.V.

Spectroscopic (FT-IR, FT-Raman, FT-NMR and UV-Vis) investigation on benzil dioxime using quantum computational methods

NASA Astrophysics Data System (ADS)

Bakkiyaraj, D.; Periandy, S.; Xavier, S.

2016-03-01

The spectral analysis of benzil dioxime is carried out using the FTIR, FT Raman, FT NMR and UV-Vis spectra of the compound with the help of quantum computations by density functional theories. The FT-IR (4000 - 400 cm-1) and FT-Raman (4000-100 cm-1) spectra are recorded in solid phase, the 1H and 13C NMR spectra in DMSO phase and the UV spectrum (200-400 nm) in ethanol phase. The different conformers of the compound and their minimum energies are studied by potential energy surface scan, using semi-empirical method PM6. The computed wavenumbers from different methods are scaled so as to agree with the experimental values and the scaling factors are reported. All the fundamental modes have been assigned based on the potential energy distribution (PED) values and the structure the molecule is analyzed interms of parameters like bond length, bond angle and dihedral angles predicted byB3LYP and CAM-B3LYP methods with cc-pVDZ basis sets. The values of dipole moment (μ), polarizability (α) and hyperpolarizability (β) of the molecule are reported, using which the non -linear optical property of the molecule is discussed. The HOMO-LUMO mappings are reported which reveals the different charge transfer possibilities within the molecule. The isotropic chemical shifts predicted for 1H and 13C atoms using gauge invariant atomic orbital (GIAO) theory show good agreement with experimental shifts and the same is discussed in comparison with atomic charges, predicted by Mullikan and APT charge analysis. NBO analysis is carried out to picture the probable electronic transitions in the molecule.

Quantitative determination and evaluation of Paris polyphylla var. yunnanensis with different harvesting times using UPLC-UV-MS and FT-IR spectroscopy in combination with partial least squares discriminant analysis.

PubMed

Yang, Yuan-Gui; Zhang, Ji; Zhao, Yan-Li; Zhang, Jin-Yu; Wang, Yuan-Zhong

2017-07-01

A rapid method was developed and validated by ultra-performance liquid chromatography-triple quadrupole mass spectroscopy with ultraviolet detection (UPLC-UV-MS) for simultaneous determination of paris saponin I, paris saponin II, paris saponin VI and paris saponin VII. Partial least squares discriminant analysis (PLS-DA) based on UPLC and Fourier transform infrared (FT-IR) spectroscopy was employed to evaluate Paris polyphylla var. yunnanensis (PPY) at different harvesting times. Quantitative determination implied that the various contents of bioactive compounds with different harvesting times may lead to different pharmacological effects; the average content of total saponins for PPY harvested at 8 years was higher than that from other samples. The PLS-DA of FT-IR spectra had a better performance than that of UPLC for discrimination of PPY from different harvesting times. Copyright © 2016 John Wiley & Sons, Ltd.

Experimental (13C NMR, 1H NMR, FT-IR, single-crystal X-ray diffraction) and DFT studies on 3,4-bis(isoproylamino)cyclobut-3-ene-1,2-dione.

PubMed

Süleymanoğlu, Nevin; Ustabaş, Reşat; Alpaslan, Yelda Bingöl; Eyduran, Fatih; Ozyürek, Cengiz; Iskeleli, Nazan Ocak

2011-12-01

In this work, 3,4-bis(isoproylamino)cyclobut-3-ene-1,2-dione C(10)H(16)N(2)O(2) (I), was synthesized and characterized by (13)C NMR, (1)H NMR, FT-IR, UV-vis spectroscopy and single-crystal X-ray diffraction. DFT method with 6-31G(d,p) basis set has been used to calculate the optimized geometrical parameters, atomic charges, vibrational frequencies and chemical shift values. The calculated vibrational frequencies and chemical shift values are compared with experimental FT-IR and NMR spectra. The results of the calculation shows good agreement between experimental and calculated values of the compound I. The existence of N-H⋯O type intermolecular ve C-H⋯O type intramolecular hydrogen bonds can be deduced from differences between experimental and calculated results of FT-IR and NMR. In addition, the molecular electrostatic potential map and frontier molecular orbitals and electronic absorption spectra were performed at B3LYP/6-31G(d,p) level of theory. HOMO-LUMO electronic transition of 4.90 eV are derived from the contribution of the bands π→π* and n→π* The spectral results obtained from FT-IR, NMR and X-ray of I revealed that the compound I is in predominantly enamine tautomeric form, which was supported by DFT calculations. Copyright © 2011 Elsevier B.V. All rights reserved.

Photoacoustic FTIR spectroscopic study of undisturbed human cortical bone

NASA Astrophysics Data System (ADS)

Gu, Chunju; Katti, Dinesh R.; Katti, Kalpana S.

2013-02-01

Chemical pretreatment has been the prevailing sample preparation procedure for infrared (IR) spectroscopic studies on bone. However, experiments have indicated that chemical pretreatment can potentially affect the interactions between the components. Typically the IR techniques have involved transmission experiments. Here we report experimental studies using photoacoustic Fourier transform infrared spectroscopy (PA-FTIR). As a nondestructive technique, PA-FTIR can detect absorbance spectrum from a sample at controllable sampling depth and with little or no sample preparation. Additionally, the coupling inert gas, helium, which is utilized in the PA-FTIR system, can inhibit bacteria growth of bone by displacing oxygen. Therefore, we used this technique to study the undisturbed human cortical bone. It is found that photoacoustic mode (linear-scan, LS-PA-FTIR) can obtain basically similar spectra of bone as compared to the traditional transmission mode, but it seems more sensitive to amide III and ν2 carbonate bands. The ν3 phosphate band is indicative of detailed mineral structure and symmetry of native bone. The PA-FTIR depth profiling experiments on human cortical bone also indicate the influence of water on OH band and the cutting effects on amide I and mineral bands. Our results indicate that phosphate ion geometry appears less symmetric in its undisturbed state as detected by the PA-FTIR as compared to higher symmetry observed using transmission techniques on disturbed samples. Moreover, the PA-FTIR spectra indicate a band at 1747 cm-1 possibly resulting from Cdbnd O stretching of lipids, cholesterol esters, and triglycerides from the arteries. Comparison of the spectra in transverse and longitudinal cross-sections demonstrates that, the surface area of the longitudinal section bone appears to have more organic matrix exposed and with higher mineral stoichiometry.

Fourier transform infrared spectroscopy combined with chemometrics for discrimination of Curcuma longa, Curcuma xanthorrhiza and Zingiber cassumunar.

PubMed

Rohaeti, Eti; Rafi, Mohamad; Syafitri, Utami Dyah; Heryanto, Rudi

2015-02-25

Turmeric (Curcuma longa), java turmeric (Curcuma xanthorrhiza) and cassumunar ginger (Zingiber cassumunar) are widely used in traditional Indonesian medicines (jamu). They have similar color for their rhizome and possess some similar uses, so it is possible to substitute one for the other. The identification and discrimination of these closely-related plants is a crucial task to ensure the quality of the raw materials. Therefore, an analytical method which is rapid, simple and accurate for discriminating these species using Fourier transform infrared spectroscopy (FTIR) combined with some chemometrics methods was developed. FTIR spectra were acquired in the mid-IR region (4000-400 cm(-1)). Standard normal variate, first and second order derivative spectra were compared for the spectral data. Principal component analysis (PCA) and canonical variate analysis (CVA) were used for the classification of the three species. Samples could be discriminated by visual analysis of the FTIR spectra by using their marker bands. Discrimination of the three species was also possible through the combination of the pre-processed FTIR spectra with PCA and CVA, in which CVA gave clearer discrimination. Subsequently, the developed method could be used for the identification and discrimination of the three closely-related plant species. Copyright © 2014 Elsevier B.V. All rights reserved.

Structural and luminescence properties of Dy3+ doped bismuth phosphate glasses for greenish yellow light applications

NASA Astrophysics Data System (ADS)

Damodaraiah, S.; Reddy Prasad, V.; Babu, S.; Ratnakaram, Y. C.

2017-05-01

Different compositions of (5, 10, 15 and 20 mol%) of bismuth and different concentrations (0.5, 1.0, 1.5 and 2.0 mol%) of Dy3+ ion doped bismuth phosphate (BiP) glasses were synthesized by melt-quenching technique. The structural characterization was accomplished by XRD, SEM with EDS, FTIR, FT-Raman and 31P MAS NMR spectroscopy. The optical properties were studied using absorption and photoluminescence spectroscopy. Different structural groups were identified using FTIR and FT-Raman spectra. The depolymerization of metaphosphate chains are described by the decrease of Q2 tetrahedral sites allowing the formation of pyrophosphate groups (Q1) revealed by 31P MAS NMR spectroscopic investigations. Judd-Ofelt intensity parameters Ωλ (λ = 2, 4 and 6) were evaluated from absorption spectra. Radiative parameters such as radiative lifetimes (τR), integrated absorption cross-sections (Σ) and branching ratios (βR) were calculated using Judd-Ofelt intensity parameters. From photoluminescence spectra, experimental branching ratios (βexp) and stimulated emission cross-sections (σP) were calculated for all the observed emission transitions of prepared glasses. The decay profiles for 4F9/2 level were recorded and fit exponential for 0.5 mol% and non-exponential for higher concentrations of Dy3+ due to non-radiative energy transfer among excited Dy3+ ions. The CIE chromaticity co-ordinates have been calculated from the luminescence spectra which confirmed greenish yellow light emission.

Spectroscopic characterization approach to study surfactants effect on ZnO 2 nanoparticles synthesis by laser ablation process

NASA Astrophysics Data System (ADS)

Drmosh, Q. A.; Gondal, M. A.; Yamani, Z. H.; Saleh, T. A.

2010-05-01

Zinc peroxide nanoparticles having grain size less than 5 nm were synthesized using pulsed laser ablation in aqueous solution in the presence of different surfactants and solid zinc target in 3% H 2O 2. The effect of surfactants on the optical and structure of ZnO 2 was studied by applying different spectroscopic techniques. Structural properties and grain size of the synthesized nanoparticles were studied using XRD method. The presence of the cubic phase of zinc peroxide in all samples was confirmed with XRD, and the grain sizes were 4.7, 3.7, 3.3 and 2.8 nm in pure H 2O 2, and H 2O 2 mixed with SDS, CTAB and OGM respectively. For optical characterization, FTIR transmittance spectra of ZnO 2 nanoparticles prepared with and without surfactants show a characteristic ZnO 2 absorption at 435-445 cm -1. FTIR spectrum revealed that the adsorbed surfactants on zinc peroxide disappeared in case of CTAB and OGM while it appears in case of SDS. This could be due to high critical micelles SDS concentration comparing with others which is attributed to the adsorption anionic nature of this surfactant. Both FTIR and UV-vis spectra show a red shift in the presence of SDS and blue shift in the presence of CTAB and OGM. The blue shift in the absorption edge indicates the quantum confinement property of nanoparticles. The zinc peroxide nanoparticles prepared in additives-free media was also characterized by Raman spectra which show the characteristic peaks at 830-840 and 420-440 cm -1.

FTIR-derived characteristics of fossil-gymnosperm leaf remains of Cordaites principalis and Cordaites borassifolius (Pennsylvanian, Maritimes Canada and Czech Republic)

USGS Publications Warehouse

Zodrow, E.L.; Mastalerz, Maria; Simunek, Z.

2003-01-01

Cordaites principalis and Cordaites borassifolius, gymnosperm trees of the Carboniferous, are distinguished based on compression and cuticular morphology. A new distinction between them is suggested on the basis of differences in functional groups. Cuticular and compression spectra of C. borassifolius have lower CH2/CH3 ratios, suggesting more branched aliphatic chains in comparison with cuticles and compressions of C. principalis. Other differences are observed with Fourier transform infrared spectroscopy (FTIR) technique, but they vary from sample to sample of the two species to suggest other than chemotaxonomic-based sources of variations. ?? 2003 Elsevier B.V. All rights reserved.

Synthesis, spectroscopic, thermal and structural properties of [M(3-aminopyridine)2Ni(μ-CN)2(CN)2]n (M(II) = Co and Cu) heteropolynuclear cyano-bridged complexes

NASA Astrophysics Data System (ADS)

Kartal, Zeki

2016-01-01

Two novel cyano-bridged heteropolynuclear complexes, [Co(3-aminopyridine)2Ni(μ-CN)2(CN)2]n and [Cu(3-aminopyridine)2Ni(μ-CN)2(CN)2]n have been synthesized and characterized by elemental, thermal, FT-IR and FT-Raman spectroscopies. The structures of complexes have been determined by X-ray powder diffraction. The FT-IR and FT-Raman spectra of complexes have been recorded in the region of 3500-400 cm-1 and 3500-100 cm-1, respectively. General information was acquired about structural properties of these complexes from FT-IR and FT-Raman spectra by considering changes at characteristic peaks of the cyano group and 3AP. The splitting of the ν(Ctbnd N) stretching bands in the FT-IR spectra for complexes indicates the presence of terminal and bridging cyanides. The thermal behaviors of these complexes have been also investigated in the range of 25-950 °C using TG and DTG methods. Magnetic susceptibility measurements were made at room temperature using Gouy-balance.

Synthesis and characterization of CdS/PVA nanocomposite films

NASA Astrophysics Data System (ADS)

Wang, Hongmei; Fang, Pengfei; Chen, Zhe; Wang, Shaojie

2007-08-01

A series CdS/PVA nanocomposite films with different amount of Cd salt have been prepared by means of the in situ synthesis method via the reaction of Cd 2+-dispersed poly vinyl-alcohol (PVA) with H 2S. The as-prepared films were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), ultraviolet-visible (UV-vis) absorption, photoluminescence (PL) spectra, Fourier transform infrared spectroscope (FTIR) and thermogravimetric analysis (TGA). The XRD results indicated the formation of CdS nanoparticles with hexagonal phase in the PVA matrix. The primary FTIR spectra of CdS/PVA nanocomposite in different processing stages have been discussed. The vibrational absorption peak of Cd sbnd S bond at 405 cm -1 was observed, which further testified the generation of CdS nanoparticles. The TGA results showed incorporation of CdS nanoparticles significantly altered the thermal properties of PVA matrix. The photoluminescence and UV-vis spectroscopy revealed that the CdS/PVA films showed quantum confinement effect.

Applications of Fourier transform Raman and infrared spectroscopy in forensic sciences

NASA Astrophysics Data System (ADS)

Kuptsov, Albert N.

2000-02-01

First in the world literature comprehensive digital complementary vibrational spectra collection of polymer materials and search system was developed. Non-destructive combined analysis using complementary FT-Raman and FTIR spectra followed by cross-parallel searching on digital spectral libraries, was applied in different fields of forensic sciences. Some unique possibilities of Raman spectroscopy has been shown in the fields of examination of questioned documents, paper, paints, polymer materials, gemstones and other physical evidences.

Rapid detection of talcum powder in tea using FT-IR spectroscopy coupled with chemometrics

PubMed Central

Li, Xiaoli; Zhang, Yuying; He, Yong

2016-01-01

This paper investigated the feasibility of Fourier transform infrared transmission (FT-IR) spectroscopy to detect talcum powder illegally added in tea based on chemometric methods. Firstly, 210 samples of tea powder with 13 dose levels of talcum powder were prepared for FT-IR spectra acquirement. In order to highlight the slight variations in FT-IR spectra, smoothing, normalize and standard normal variate (SNV) were employed to preprocess the raw spectra. Among them, SNV preprocessing had the best performance with high correlation of prediction (RP = 0.948) and low root mean square error of prediction (RMSEP = 0.108) of partial least squares (PLS) model. Then 18 characteristic wavenumbers were selected based on a hybrid of backward interval partial least squares (biPLS) regression, competitive adaptive reweighted sampling (CARS) algorithm and successive projections algorithm (SPA). These characteristic wavenumbers only accounted for 0.64% of the full wavenumbers. Following that, 18 characteristic wavenumbers were used to build linear and nonlinear determination models by PLS regression and extreme learning machine (ELM), respectively. The optimal model with RP = 0.963 and RMSEP = 0.137 was achieved by ELM algorithm. These results demonstrated that FT-IR spectroscopy with chemometrics could be used successfully to detect talcum powder in tea. PMID:27468701

FTIR study of the photoreaction of bovine rhodopsin in the presence of hydroxylamine.

PubMed

Katayama, Kota; Furutani, Yuji; Kandori, Hideki

2010-07-15

In bovine rhodopsin, 11-cis-retinal forms a Schiff base linkage with Lys296. The Schiff base is not reactive to hydroxylamine in the dark, which is consistent with the well-protected retinal binding site. In contrast, under illumination it easily forms all-trans retinal oxime, resulting in the loss of color. This suggests that activation of rhodopsin creates a specific reaction channel for hydroxylamine or loosens the chromophore binding pocket. In the present study, to extract structural information on the Schiff base vicinity and to understand the changes upon activation of rhodopsin, we compared light-induced FTIR difference spectra of bovine rhodopsin in the presence and absence of hydroxylamine under physiological pH (approximately 7). Although the previous FTIR study did not observe the complex formation between rhodopsin and G-protein transducin in hydrated films, the present study clearly shows that hydrated films can be used for studies of the interaction between rhodopsin and hydroxylamine. Hydroxylamine does not react with the Schiff base of Meta-I intermediate trapped at 240 K, possibly because of decreased conformational motions under the frozen environment, while FTIR spectroscopy showed that hydroxylamine affects the hydrogen bonds of the Schiff base and water molecules in Meta-I. In contrast, formation of the retinal oxime was clearly observed at 280 K, the characteristic temperature of Meta-II accumulation in the absence of hydroxylamine, and time-dependent formation of retinal oxime was observed from Meta-II at 265 K as well. The obtained difference FTIR spectra of retinal oxime and opsin are different from that of Meta-II. It is likely that the antiparallel beta-sheet constituting a part of the retinal binding pocket at the extracellular surface is structurally disrupted in the presence of hydroxylamine, which allows the hydrolysis of the Schiff base into retinal oxime.

FT-IR, FT-Raman spectra and DFT calculations of melaminium perchlorate monohydrate.

PubMed

Kanagathara, N; Marchewka, M K; Drozd, M; Renganathan, N G; Gunasekaran, S; Anbalagan, G

2013-08-01

Melaminium perchlorate monohydrate (MPM), an organic material has been synthesized by slow solvent evaporation method at room temperature. Powder X-ray diffraction analysis confirms that MPM crystal belongs to triclinic system with space group P-1. FTIR and FT Raman spectra are recorded at room temperature. Functional group assignment has been made for the melaminium cations and perchlorate anions. Vibrational spectra have also been discussed on the basis of quantum chemical density functional theory (DFT) calculations using Firefly (PC GAMESS) version 7.1 G. Vibrational frequencies are calculated and scaled values are compared with experimental values. The assignment of the bands has been made on the basis of the calculated PED. The Mulliken charges, HOMO-LUMO orbital energies are analyzed directly from Firefly program log files and graphically illustrated. HOMO-LUMO energy gap and other related molecular properties are also calculated. The theoretically constructed FT-IR and FT-Raman spectra of MPM coincide with the experimental one. The chemical structure of the compound has been established by (1)H and (13)C NMR spectra. No detectable signal was observed during powder test for second harmonic generation. Copyright © 2013 Elsevier B.V. All rights reserved.

Methods and methodology for FTIR spectral correction of channel spectra and uncertainty, applied to ferrocene.

PubMed

Islam, M T; Trevorah, R M; Appadoo, D R T; Best, S P; Chantler, C T

2017-04-15

We present methodology for the first FTIR measurements of ferrocene using dilute wax solutions for dispersion and to preserve non-crystallinity; a new method for removal of channel spectra interference for high quality data; and a consistent approach for the robust estimation of a defined uncertainty for advanced structural χ r 2 analysis and mathematical hypothesis testing. While some of these issues have been investigated previously, the combination of novel approaches gives markedly improved results. Methods for addressing these in the presence of a modest signal and how to quantify the quality of the data irrespective of preprocessing for subsequent hypothesis testing are applied to the FTIR spectra of Ferrocene (Fc) and deuterated ferrocene (dFc, Fc-d 10 ) collected at the THz/Far-IR beam-line of the Australian Synchrotron at operating temperatures of 7K through 353K. Copyright © 2017 Elsevier B.V. All rights reserved.

Methods and methodology for FTIR spectral correction of channel spectra and uncertainty, applied to ferrocene

NASA Astrophysics Data System (ADS)

Islam, M. T.; Trevorah, R. M.; Appadoo, D. R. T.; Best, S. P.; Chantler, C. T.

2017-04-01

We present methodology for the first FTIR measurements of ferrocene using dilute wax solutions for dispersion and to preserve non-crystallinity; a new method for removal of channel spectra interference for high quality data; and a consistent approach for the robust estimation of a defined uncertainty for advanced structural χr2 analysis and mathematical hypothesis testing. While some of these issues have been investigated previously, the combination of novel approaches gives markedly improved results. Methods for addressing these in the presence of a modest signal and how to quantify the quality of the data irrespective of preprocessing for subsequent hypothesis testing are applied to the FTIR spectra of Ferrocene (Fc) and deuterated ferrocene (dFc, Fc-d10) collected at the THz/Far-IR beam-line of the Australian Synchrotron at operating temperatures of 7 K through 353 K.

Analysis of fingerprints features of infrared spectra of various processed products of Rhizoma Coptidis and their different extracts

NASA Astrophysics Data System (ADS)

Xu, Beilei; Zhang, Guijun; Xu, Changhua; Sun, Suqin

2015-09-01

Fourier transform infrared spectroscopy (FT-IR) associated with second derivative infrared spectroscopy (SD-IR) and two-dimensional correlation infrared spectroscopy (2D-IR) are employed to analyze various processed products and different extracts of Rhizoma Coptidis. There is a shift of the peak of 1641 cm-1 of raw Rhizoma Coptidis after processed, which drifts to lower wave number. Peaks at 1508, 1387, 1363, 1332, 1274 and 1234 cm-1 barely change in most samples, except an obvious enhancement of these peaks after processed, suggesting that processed Rhizoma Coptidis may have higher content of berberine than raw material, which is corresponding to the results of correlation coefficients analysis. There are some differences in the absorption peaks in the range of 1800-1000 cm-1 in the SD-IR spectra, which have better resolution, of different processed products. 2D-IR spectra, which elevate the resolution further, can present more differences among the products in the range of 1300-800 cm-1 and 1800-1300 cm-1. Analysis of aqueous, ethanol and petroleum ether extracts of various processed products proves that there are distinctive differences of all auto-peaks in shapes and intensities in all of them. With the advantages of high resolution, high speed and convenience, FT-IR combined with 2D-IR can quickly and precisely distinguish various processed products of Rhizoma Coptidis and can be applied to predict the tendency of transformation of the complicated chemical mixture systems under heat perturbation.

FTIR Spectroscopy for Evaluation and Monitoring of Lipid Extraction Efficiency for Oleaginous Fungi.

PubMed

Forfang, Kristin; Zimmermann, Boris; Kosa, Gergely; Kohler, Achim; Shapaval, Volha

2017-01-01

To assess whether Fourier Transform Infrared (FTIR) spectroscopy could be used to evaluate and monitor lipid extraction processes, the extraction methods of Folch, Bligh and Lewis were used. Biomass of the oleaginous fungi Mucor circinelloides and Mortierella alpina were employed as lipid-rich material for the lipid extraction. The presence of lipids was determined by recording infrared spectra of all components in the lipid extraction procedure, such as the biomass before and after extraction, the water and extract phases. Infrared spectra revealed the incomplete extraction after all three extraction methods applied to M.circinelloides and it was shown that mechanical disruption using bead beating and HCl treatment were necessary to complete the extraction in this species. FTIR spectroscopy was used to identify components, such as polyphosphates, that may have negatively affected the extraction process and resulted in differences in extraction efficiency between M.circinelloides and M.alpina. Residual lipids could not be detected in the infrared spectra of M.alpina biomass after extraction using the Folch and Lewis methods, indicating their complete lipid extraction in this species. Bligh extraction underestimated the fatty acid content of both M.circinelloides and M.alpina biomass and an increase in the initial solvent-to-sample ratio (from 3:1 to 20:1) was needed to achieve complete extraction and a lipid-free IR spectrum. In accordance with previous studies, the gravimetric lipid yield was shown to overestimate the potential of the SCO producers and FAME quantification in GC-FID was found to be the best-suited method for lipid quantification. We conclude that FTIR spectroscopy can serve as a tool for evaluating the lipid extraction efficiency, in addition to identifying components that may affect lipid extraction processes.

FTIR Spectroscopy for Evaluation and Monitoring of Lipid Extraction Efficiency for Oleaginous Fungi

PubMed Central

Zimmermann, Boris; Kosa, Gergely; Kohler, Achim; Shapaval, Volha

2017-01-01

To assess whether Fourier Transform Infrared (FTIR) spectroscopy could be used to evaluate and monitor lipid extraction processes, the extraction methods of Folch, Bligh and Lewis were used. Biomass of the oleaginous fungi Mucor circinelloides and Mortierella alpina were employed as lipid-rich material for the lipid extraction. The presence of lipids was determined by recording infrared spectra of all components in the lipid extraction procedure, such as the biomass before and after extraction, the water and extract phases. Infrared spectra revealed the incomplete extraction after all three extraction methods applied to M.circinelloides and it was shown that mechanical disruption using bead beating and HCl treatment were necessary to complete the extraction in this species. FTIR spectroscopy was used to identify components, such as polyphosphates, that may have negatively affected the extraction process and resulted in differences in extraction efficiency between M.circinelloides and M.alpina. Residual lipids could not be detected in the infrared spectra of M.alpina biomass after extraction using the Folch and Lewis methods, indicating their complete lipid extraction in this species. Bligh extraction underestimated the fatty acid content of both M.circinelloides and M.alpina biomass and an increase in the initial solvent-to-sample ratio (from 3:1 to 20:1) was needed to achieve complete extraction and a lipid-free IR spectrum. In accordance with previous studies, the gravimetric lipid yield was shown to overestimate the potential of the SCO producers and FAME quantification in GC-FID was found to be the best-suited method for lipid quantification. We conclude that FTIR spectroscopy can serve as a tool for evaluating the lipid extraction efficiency, in addition to identifying components that may affect lipid extraction processes. PMID:28118388

Fluorometric estimation of amino acids interaction with colloidal suspension of FITC functionalized graphene oxide nanoparticles

NASA Astrophysics Data System (ADS)

Dave, Kashyap; Dhayal, Marshal

2017-02-01

A hydrosol approach developed to synthesize fluorescence quenched fluorescein isothiocyanate (FITC) functionalized colloidal suspension of graphene oxide nanoparticles (GONP). UV-vis spectroscopic measurements showed characteristic peak at 236 nm and 300 nm due to pi-pi* interaction in Cdbnd C and n-pi* transition in Cdbnd O bond of GONP, respectively. Attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectra showed reduced intensity of 1429 cm-1 IR band of GONP due to the electrostatic and pi-pi interactions of FITC with GONP in FITC-GONP. ATR-FTIR spectra of different amino acid co-functionalised FITC-GONP showed an increase in the FTIR band intensity at 1429 cm-1 which was significantly reduced due to electrostatic/pi-pi interactions of FITC with GONP in the absence of the amino acids. A peak at 1084 cm-1 in ATR-FTIR spectra appears which confirms the interaction between amine group of amino acids and sbnd COO- groups at GONP surface. The FITC interaction with GONP lead to fluorescence resonance energy transfers (FRET) and resulted in a liner decrease in the FITC fluorescence with an increase of GONP concentration. An increase in the reappearance of FITC fluorescence observed while the amino acid concentration was increased in co-functionalised FITC-GONP. The quantified amount of reappeared fluorescence of FITC in amino acid co-functionalised FITC-GONP depends on the concentration, polar and non-polar nature of amino acids. The reappearance of FITC from the surface of FITC-GONP with the addition of amino acid was found to be consistent with the organic substitute, size of amino acids and their functionalities. Therefore, FRET based method using FITC-GONP colloidal suspension may have potential application in determining the binding nature of biomolecules with GONP for biomedical applications.

From synthetic to biogenic Mg-containing calcites: a comparative study using FTIR microspectroscopy.

PubMed

Long, Xia; Nasse, Michael J; Ma, Yurong; Qi, Limin

2012-02-21

The formation mechanism of the thermodynamically unstable calcite phase, very high Mg calcite, in biological organisms such as sea urchin or corallina algae has been an enigma for a very long time. In contrast to conventional methods such as KBr pellet Fourier Transform infrared (FTIR) spectroscopy and X-ray diffraction (XRD), FTIR microspectroscopy (FTIRM) provides additional information about a local disorder such as an amorphous phase or the occlusion of Mg ions in the calcite lattice. In this work, we characterise for the first time systematically synthetic and biogenic Mg-containing calcium carbonate samples (especially sea urchin teeth--SUT) in detail by using two FTIRM instruments and compare these samples with KBr pellet FTIR measurements. Furthermore, we present spectra from geogenic calcite and dolomite minerals, recorded with both FTIRM systems, as well as KBr pellet FTIR spectra as references. We analyse the spectra by applying multi-peak curve fitting on the in-plane-bending (ν(4)) and out-of-plane (ν(2)) bands. Based on the obtained results we attribute the two singlet bands at ∼860-865 cm(-1) and ∼695-704 cm(-1) observed in the SUT FTIRM spectra to the existence of amorphous calcium carbonate (ACC), and report for the first time the existence of ACC at the mature end of SUT. In the other three studied biominerals, however, we did not find any ACC. Also, based on the FTIRM results, we observe that not only ν(4), but also ν(2) shifts to higher wavenumbers if more calcium ions are replaced by magnesium ions in the calcite lattices.

Vibrational (FT-IR, Raman) and DFT analysis on the structure of labile drugs. The case of crystalline tebipenem and its ester

NASA Astrophysics Data System (ADS)

Paczkowska, Magdalena; Mizera, Mikołaj; Dzitko, Jakub; Lewandowska, Kornelia; Zalewski, Przemysław; Cielecka-Piontek, Judyta

2017-04-01

A tebipenem is active form of the first, oral carbapenem antibiotic - tebipenem pivoxyl. The optimized conformations of tebipenem pivoxyl and tebipenem were determinated by quantum-chemical calculations performed with the use of B3LYP functional and 6-31G(d,p) as a basis set. For the most stable conformations of tebipenem and its ester were established theoretical Raman and FT-IR spectra. The theoretical approach in significant part was support for identification of experimental Raman (400-4000 cm-1) and FT-IR (100-4000 cm-1) of tebipenem and tebipenem pivoxil. The geometric structure of molecules, HOMO and LUMO orbitals and molecular electrostatic potential were also determined. The benefits of applying FT-IR and Raman scattering spectroscopy for characterization of tebipenem and its ester consisted in demonstrating differences in their spectral properties.

Structural and Spectral Characterization of Co2+- and Ni2+-DOPED CdO Powder Prepared From Solution at Room Temperature

NASA Astrophysics Data System (ADS)

Reddy, C. V.; Rao, L. V. Krishna; Satish, D. V.; Shim, J.; Ravikumar, R. V. S. S. N.

2015-11-01

The mild and simple solution method was used for the synthesis of Co2+- and Ni2+-doped CdO powders at room temperature. The prepared powders were characterized using powder X-ray diffraction, scanning electron microscopy (SEM) with energy dispersive spectroscopy (EDS), optical absorption, and Fourier transform infrared spectroscopy (FTIR). From the powder X-ray diffraction patterns, it has been observed that the prepared Co2+ and Ni2+ ion-doped CdO powders belong to the cubic phase, and the evaluated average crystalline sizes of the powders are 20 and 14 nm, respectively. The SEM images and the EDS spectra show that the prepared powders are distributed over different sizes in the grain boundaries. Optical absorption studies allow determination of site symmetry of the metal ion with its ligands. The crystal field (Dq) and inter-electronic repulsion (B and C) parameters have been evaluated from the optical absorption spectra. The FTIR spectra show the characteristic fundamental vibrations of the metal oxide and CdO.

Advantages of TOF-SIMS analysis of hydroxyapatite and fluorapatite in comparison with XRD, HR-TEM and FT-IR.

PubMed

Okazaki, Masayuki; Hirata, Isao; Matsumoto, Takuya; Takahashi, Junzo

2005-12-01

The chemical analysis of hydroxyapatite and fluorapatite was carried out using time-of-flight secondary ion mass spectrometry (TOF-SIMS). Hydroxyapatite and fluorapatite were synthesized at 80 +/- 1 degrees C and pH 7.4 +/- 0.2. Fluorapatite was better crystallized, with its (300) reflection shifted to a slightly higher angle. High-resolution transmission electron microscopy clearly revealed a typical, regular hexagonal cross section perpendicular to the c-axis for fluorapatite and a flattened hexagonal cross section for hydroxyapatite. FT-IR spectra of fluorapatite confirmed the absence of OH absorption peak--which was seen in hydroxyapatite at about 3570 cm(-1). TOF-SIMS mass spectra showed a peak at 40 amu due to calcium. In addition, a peak at 19 amu due to fluorine could be clearly seen, although the intensities of PO, PO2, and PO3 were very low. It was confirmed that TOF-SIMS clearly showed the differences between positive and negative mass spectra of hydroxyapatite and fluorapatite, especially for F-. We concluded that TOF-SIMS exhibited distinct advantages compared with other methods of analysis.

Cu2+ ions as a paramagnetic probe to study the surface chemical modification process of layered double hydroxides and hydroxide salts with nitrate and carboxylate anions.

PubMed

Arizaga, Gregorio Guadalupe Carbajal; Mangrich, Antonio Salvio; Wypych, Fernando

2008-04-01

A layered zinc hydroxide nitrate (Zn5(OH)8(NO3)2.2H2O) and a layered double hydroxide (Zn/Al-NO3) were synthesized by coprecipitation and doped with different amounts of Cu2+ (0.2, 1, and 10 mol%), as paramagnetic probe. Although the literature reports that the nitrate ion is free (with D3h symmetry) between the layers of these two structures, the FTIR spectra of two zinc hydroxide nitrate samples show the C2v symmetry for the nitrate ion, whereas the g ||/A || value in the EPR spectra of Cu2+ is high. This fact suggests bonding of some nitrate ions to the layers of the zinc hydroxide nitrate. The zinc hydroxide nitrate was used as matrix in the intercalation reaction with benzoate, o-chlorobenzoate, and o-iodobenzoate ions. FTIR spectra confirm the ionic exchange reaction and the EPR spectroscopy reveals bonding of the organic ions to the inorganic layers of the zinc hydroxide nitrate, while the layered double hydroxides show only exchange reactions.

Rapid differentiation of Listeria monocytogenes epidemic clones III and IV and their intact compared with heat-killed populations using Fourier transform infrared spectroscopy and chemometrics.

PubMed

Nyarko, Esmond B; Puzey, Kenneth A; Donnelly, Catherine W

2014-06-01

The objectives of this study were to determine if Fourier transform infrared (FT-IR) spectroscopy and multivariate statistical analysis (chemometrics) could be used to rapidly differentiate epidemic clones (ECs) of Listeria monocytogenes, as well as their intact compared with heat-killed populations. FT-IR spectra were collected from dried thin smears on infrared slides prepared from aliquots of 10 μL of each L. monocytogenes ECs (ECIII: J1-101 and R2-499; ECIV: J1-129 and J1-220), and also from intact and heat-killed cell populations of each EC strain using 250 scans at a resolution of 4 cm(-1) in the mid-infrared region in a reflectance mode. Chemometric analysis of spectra involved the application of the multivariate discriminant method for canonical variate analysis (CVA) and linear discriminant analysis (LDA). CVA of the spectra in the wavelength region 4000 to 600 cm(-1) separated the EC strains while LDA resulted in a 100% accurate classification of all spectra in the data set. Further, CVA separated intact and heat-killed cells of each EC strain and there was 100% accuracy in the classification of all spectra when LDA was applied. FT-IR spectral wavenumbers 1650 to 1390 cm(-1) were used to separate heat-killed and intact populations of L. monocytogenes. The FT-IR spectroscopy method allowed discrimination between strains that belong to the same EC. FT-IR is a highly discriminatory and reproducible method that can be used for the rapid subtyping of L. monocytogenes, as well as for the detection of live compared with dead populations of the organism. Fourier transform infrared (FT-IR) spectroscopy and multivariate statistical analysis can be used for L. monocytogenes source tracking and for clinical case isolate comparison during epidemiological investigations since the method is capable of differentiating epidemic clones and it uses a library of well-characterized strains. The FT-IR method is potentially less expensive and more rapid compared to genetic subtyping methods, and can be used for L. monocytogenes strain typing by food industries and public health agencies to enable faster response and intervention to listeriosis outbreaks. FT-IR can also be applied for routine monitoring of the pathogen in food processing plants and for investigating postprocessing contamination because it is capable of differentiating heat-killed and viable L. monocytogenes populations. © 2014 Institute of Food Technologists®

Rapid identification of Pterocarpus santalinus and Dalbergia louvelii by FTIR and 2D correlation IR spectroscopy

NASA Astrophysics Data System (ADS)

Zhang, Fang-Da; Xu, Chang-Hua; Li, Ming-Yu; Huang, An-Min; Sun, Su-Qin

2014-07-01

Since Pterocarpus santalinus and Dalbergia louvelii, which are of precious Rosewood, are very similar in their appearance and anatomy characteristics, cheaper Hongmu D. louvelii is often illegally used to impersonate valuable P. santalinus, especially in Chinese furniture manufacture. In order to develop a rapid and effective method for easy confused wood furniture differentiation, we applied tri-step identification method, i.e., conventional infrared spectroscopy (FT-IR), second derivative infrared (SD-IR) spectroscopy and two-dimensional correlation infrared (2DCOS-IR) spectroscopy to investigate P. santalinus and D. louvelii furniture. According to FT-IR and SD-IR spectra, it has been found two unconditional stable difference at 848 cm-1 and 700 cm-1 and relative stable differences at 1735 cm-1, 1623 cm-1, 1614 cm-1, 1602 cm-1, 1509 cm-1, 1456 cm-1, 1200 cm-1, 1158 cm-1, 1055 cm-1, 1034 cm-1 and 895 cm-1 between D. louvelii and P. santalinus IR spectra. The stable discrepancy indicates that the category of extractives is different between the two species. Besides, the relative stable differences imply that the content of holocellulose in P. santalinus is more than that of D. louvelii, whereas the quantity of extractives in D. louvelii is higher. Furthermore, evident differences have been observed in their 2DCOS-IR spectra of 1550-1415 cm-1 and 1325-1030 cm-1. P. santalinus has two strong auto-peaks at 1459 cm-1 and 1467 cm-1, three mid-strong auto-peaks at 1518 cm-1, 1089 cm-1 and 1100 cm-1 and five weak auto-peaks at 1432 cm-1, 1437 cm-1, 1046 cm-1, 1056 cm-1 and 1307 cm-1 while D. louvelii has four strong auto-peaks at 1465 cm-1, 1523 cm-1, 1084 cm-1 and 1100 cm-1, four mid-strong auto-peaks at 1430 cm-1, 1499 cm-1, 1505 cm-1 and 1056 cm-1 and two auto-peaks at 1540 cm-1 and 1284 cm-1. This study has proved that FT-IR integrated with 2DCOS-IR could be applicable for precious wood furniture authentication in a direct, rapid and holistic manner.

Mechanisms of siderophore sorption to smectite and siderophore-enhanced release of structural Fe 3+

NASA Astrophysics Data System (ADS)

Haack, Elizabeth A.; Johnston, Cliff T.; Maurice, Patricia A.

2008-07-01

Sorption of the trihydroxamate siderophores desferrioxamine-B and -D (DFOB and DFOD, respectively) and of the monohydroxamate ligand acetohydroxamic acid (aHA) to smectite were examined in batch sorption studies (pH 5.5, 0.1 M ionic strength) coupled with X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy. Both DFOB and DFOD, which have similar molecular structures but different charge properties (cationic versus neutral, respectively) showed a high affinity for smectite. In contrast, the smaller aHA molecule did not sorb appreciably. XRD analysis indicated that DFOB and DFOD each absorbed in the interlamellar region of the clay to give d-spacings of 13.4-13.7 Å at equilibrium solution concentrations <250 μM. FTIR spectra of sorbed DFOB and DFOD indicated that the conformation of each species was distinct from its conformation in the crystalline or dissolved states. At elevated initial solution concentrations of 500-1500 μM, DFOB formed a bilayer in the clay interlayer. Changes in the FTIR spectra of the DFOB-loaded clay samples at these higher surface loadings were consistent with the presence of a metal-siderophore complex in the interlayer. DFOB and DFOD both enhanced Fe and Al release from smectite, but aHA did not. Possible dissolution mechanisms are discussed in light of the FTIR and batch dissolution results.

Spectroscopic analysis of normal and neoplastic (WI-FTC) thyroid tissue.

PubMed

Depciuch, Joanna; Stanek-Widera, Agata; Lange, Dariusz; Biskup-Frużyńska, Magdalena; Stanek-Tarkowska, Jadwiga; Czarny, Wojciech; Cebulski, Jozef

2018-06-07

Thyroid cancer holds the first place of the malignant tumors of the endocrine system. One of the less common thyroid cancers is follicular thyroid carcinoma (FTC), which is very difficult to diagnose because it gives the same image as adenoma, which is benign. Certainty of the diagnosis is gained only when FTC gives metastases. Therefore, it was decided to compare normal and neoplastic (FTC) thyroid tissues with Fourier Transform Infrared (FTIR) spectroscopy. The obtained FTIR spectra and Principal Component Analysis (PCA) allowed us to conclude that there are differences in the FTIR spectrum between normal tissues and those affected by cancer. In addition, the results indicate that there is a decrease in the number of functional groups that build cellular and tissue structures in tumoral tissues. The shifts of wave numbers corresponding to the protein and lipid function group vibrations, as well as the calculated second derivative of the FTIR spectra showed the structural changes in neoplastic tissues. Moreover, the deconvolution of the amide I massif indicates that in cancerous tissues the prevailing secondary structure is β-sheet structure, while in normal tissues it is α-helix. The obtained results allow us to conclude that infrared spectroscopy, in addition to providing information on the composition of tested samples, can be an excellent diagnostic tool contributing to understanding the FTC substrate. Copyright © 2018. Published by Elsevier B.V.

Applications of Fourier transform infrared spectroscopy to quality control of the epoxy matrix

NASA Technical Reports Server (NTRS)

Antoon, M. K.; Starkey, K. M.; Koenig, J. L.

1979-01-01

The object of the paper is to demonstrate the utility of Fourier transform infrared (FT-IR) difference spectra for investigating the composition of a neat epoxy resin, hardener, and catalysts. The composition and degree of cross-linking of the cured matrix is also considered.

Quantum mechanics/molecular mechanics simulation of the ligand vibrations of the water-oxidizing Mn4CaO5 cluster in photosystem II.

PubMed

Nakamura, Shin; Noguchi, Takumi

2016-10-11

During photosynthesis, the light-driven oxidation of water performed by photosystem II (PSII) provides electrons necessary to fix CO 2 , in turn supporting life on Earth by liberating molecular oxygen. Recent high-resolution X-ray images of PSII show that the water-oxidizing center (WOC) is composed of an Mn 4 CaO 5 cluster with six carboxylate, one imidazole, and four water ligands. FTIR difference spectroscopy has shown significant structural changes of the WOC during the S-state cycle of water oxidation, especially within carboxylate groups. However, the roles that these carboxylate groups play in water oxidation as well as how they should be properly assigned in spectra are unresolved. In this study, we performed a normal mode analysis of the WOC using the quantum mechanics/molecular mechanics (QM/MM) method to simulate FTIR difference spectra on the S 1 to S 2 transition in the carboxylate stretching region. By evaluating WOC models with different oxidation and protonation states, we determined that models of high-oxidation states, Mn(III) 2 Mn(IV) 2 , satisfactorily reproduced experimental spectra from intact and Ca-depleted PSII compared with low-oxidation models. It is further suggested that the carboxylate groups bridging Ca and Mn ions within this center tune the reactivity of water ligands bound to Ca by shifting charge via their π conjugation.

Role of hydration and water coordination in micellization of Pluronic block copolymers.

PubMed

Šturcová, Adriana; Schmidt, Pavel; Dybal, Jiří

2010-12-15

Raman, attenuated total reflectance FTIR, near-infrared spectroscopy, and DFT calculations have been used in a study of aqueous solutions of three tri-block copolymers poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) or PEO-PPO-PEO with commercial names Pluronic PE6200, PE6400 and F68. It is shown that the process of micellization as a response to increased temperature is reflected in the hydroxyl stretching region of infrared and Raman spectra, which contains information both about restructuring of water and changes of polymer chains in polymer/water aggregates. Raman spectra exhibit differences between individual Pluronics even at temperatures below the critical micellization temperature (CMT). According to the attenuated total reflection (ATR) FTIR spectra, the same five water coordination types defined by the number of donated/accepted hydrogen bonds are present in interacting water as in bulk water. It indicates that models considering mixed states of water with different hydrogen bonding environments provide appropriate descriptions of bound water both below and above the CMT. Above the CMT, aggregate hydration increases in the order PE6400 < PE6200 < F68, although that does not fully correspond to the EO/PO ratio, and points to the differences in microstructure of aggregates formed by each copolymer. This study relates nanoscale phenomena (hydrophobic and hydrophilic hydration) with the mesoscale phenomenon of micellization. Copyright © 2010 Elsevier Inc. All rights reserved.

Rapid discrimination of Panax notogeinseng of different grades by FT-IR and 2DCOS-IR

NASA Astrophysics Data System (ADS)

Ma, Fang; Chen, Jian-bo; Wu, Xian-xue; Zhou, Qun; Sun, Su-qin

2016-11-01

The herbal material of Notoginseng (the root of Panax notoginseng) is sold by "Tou" (the number of Notoginseng in every 500 g) to distinguish the grade. Normally the better quality, the few number of the "Tou" and the size of Notoginseng is bigger. In this study, three grades of Notoginseng harvested from Yunnan province were discriminated and identified by Fourier transform infrared spectroscopy (FT-IR) and two-dimensional correlation infrared spectroscopy (2DCOS-IR)). The correlation coefficient of IR spectra between the three grades of Notoginseng and starch are greater than 0.95 in the range of 1300-800 cm-1, means the main compositions of Notoginseng are starch polysaccharide. Also, when the size of Notoginseng is bigger, it may contain more polysaccharide. There is no difference in range of 815-1000 cm-1 of the 2DCOS-IR synchronous spectra of the three grades means polysaccharides possess good thermal stability. In the range of 1200-1300 cm-1 shows the inverse ration between the thermal sensitivity of C-O and the number of "Tou". Combination with the 2DCOS-IR asynchronous spectra, the response speed of amino acid (1640 cm-1) on the thermal perturbation is the fastest, followed by nitrate (1384 cm-1); the response speed of polysaccharides (1079 cm-1) is the slowest. The result proved that the 2DCOS-IR could discriminate different grades of Notoginseng.

Foulant Analysis of Three RO Membranes Used in Treating Simulated Brackish Water of the Iraqi Marshes

PubMed Central

Sachit, Dawood Eisa; Veenstra, John N.

2017-01-01

In this work, three different types of Reverse Osmosis (RO) (Thin-Film Composite (SE), Cellulose Acetate (CE), and Polyamide (AD)) were used to perform foulant analysis (autopsy) study on the deposited materials from three different simulated brackish surface feed waters. The brackish surface water qualities represented the water quality in Iraqi marshes. The main foulants from the simulated feed waters were characterized by using Scanning Electron Microscope (SEM) images and Energy-Dispersive X-ray Spectroscopy (EDXS) spectra. The effect of feed water temperatures (37 °C and 11 °C) on the formation of the fouled material deposited on the membrane surface was examined in this study. Also, pretreatment by a 0.1 micron microfiltration (MF) membrane of the simulated feed water in advance of the RO membrane on the precipitated material on the membrane surface was investigated. Finally, Fourier Transform Infrared Spectroscopy (FTIR) analysis was used to identify the functional groups of the organic matter deposited on the RO membrane surfaces. The SEM images and EDSX spectra suggested that the fouled material was mainly organic matter, and the major crystal deposited on the RO membrane was calcium carbonate (CaCO3). The FTIR spectra of the fouled RO membranes suggested that the constituents of the fouled material included aliphatic and aromatic compounds. PMID:28406468

Raman studied of undoped amorphous carbon thin film deposited by bias assisted-CVD

NASA Astrophysics Data System (ADS)

Ishak, A.; Fadzilah, A. N.; Dayana, K.; Saurdi, I.; Malek, M. F.; Nurbaya, Z.; Shafura, A. K.; Rusop, M.

2018-05-01

The undoped amorphous carbon thin film carbon was deposited at 200°C-350°C by bias assisted-CVD using palm oil as a precursor material. The effect of different substrate deposition temperatures on structural and electrical properties of undoped doped amorphous carbon film was discussed. The structural of undoped amorphous carbon films were correlated with Raman analysis through the evolution of D and G bands, Fourier spectra, and conductivity measurement. The spectral evolution observed showed the increase of upward shift of D and G peaks as substrate deposition temperatures increased. The spectral evolution observed at different substrate deposition temperatures show progressive formation of crystallites. It was predicted that small number of hydrogen is terminated with carbon at surface of thin film as shown by FTIR spectra since palm oil has high number of hydrogen (C67H127O8). These structural changes were further correlated with conductivity and the results obtained are discussed and compared. The conductivity is found in the range of 10-8 Scm-1. The increase of conductivity is correlated by the change of structural properties as correlated with characteristic parameters of Raman spectra including the position of G peak, full width at half maximum of G peak, and ID/IG and FTIR result.

Combined spectroscopic imaging and chemometric approach for automatically partitioning tissue types in human prostate tissue biopsies

NASA Astrophysics Data System (ADS)

Haka, Abigail S.; Kidder, Linda H.; Lewis, E. Neil

2001-07-01

We have applied Fourier transform infrared (FTIR) spectroscopic imaging, coupling a mercury cadmium telluride (MCT) focal plane array detector (FPA) and a Michelson step scan interferometer, to the investigation of various states of malignant human prostate tissue. The MCT FPA used consists of 64x64 pixels, each 61 micrometers 2, and has a spectral range of 2-10.5 microns. Each imaging data set was collected at 16-1 resolution, resulting in 512 image planes and a total of 4096 interferograms. In this article we describe a method for separating different tissue types contained within FTIR spectroscopic imaging data sets of human prostate tissue biopsies. We present images, generated by the Fuzzy C-Means clustering algorithm, which demonstrate the successful partitioning of distinct tissue type domains. Additionally, analysis of differences in the centroid spectra corresponding to different tissue types provides an insight into their biochemical composition. Lastly, we demonstrate the ability to partition tissue type regions in a different data set using centroid spectra calculated from the original data set. This has implications for the use of the Fuzzy C-Means algorithm as an automated technique for the separation and examination of tissue domains in biopsy samples.

Fourier Transform Infrared Spectroscopy of CF4 on the GEC Reference Cell

NASA Technical Reports Server (NTRS)

Rao, M. V. V. S.; Sharma, S. P.; Meyyappan, M.; Cruden, Brett A.; Arnold, Jim (Technical Monitor)

2001-01-01

Fourier Transform Infrared Spectroscopy (FTIR) has been used to characterize inductively coupled CF4 plasmas in a GEC Reference Cell in-situ In examining these FTIR spectra, several assumptions and approximations of FTIR analysis are addressed. This includes the density dependence of cross-sections, non-linear effects in the addition of overlapping bands and the effect of spatial variations in density and temperature, This analysis demonstrates that temperatures extracted from MR spectra may provide a poor estimate of the true neutral plasma temperature. The FTIR spectra are dominated by unreacted CF, accounting for 40-60% of the gas products. The amount of CF4 consumption is found to have a marked dependence on power, and is nearly independent of pressure in the range of 10-50 mtorr. Small amounts of C2F6 are observed at low power. Also observed are etching products from the quartz window SiF4 COF2 and CO which occur in approximately equal ratios and together account for less than 10% of the gas. The concentrations of these species are nearly independent of pressure. CFx radicals are below the detection limit of this apparatus (approx. 1012/cc).

Application of Fourier transform infrared spectroscopy to biomolecular profiling of cultured fibroblast cells from Gaucher disease patients: A preliminary investigation.

PubMed

Igci, Nasit; Sharafi, Parisa; Demiralp, Duygu Ozel; Demiralp, Cemil Ozerk; Yuce, Aysel; Emre, Serap Dokmeci

2017-10-01

Gaucher disease (GD) is defined as an autosomal recessive disorder resulting from the deficiency of glucocerebrosidase (E.C. 3.2.1.45). Glucocerebrosidase is responsible for the degradation of glucosylceramide into ceramide and glucose. The deficiency of this enzyme results in the accumulation of undegraded glucosylceramide, almost exclusively in macrophages. With Fourier transform infrared (FTIR) spectroscopy, the complete molecular diversity of the samples can be studied comparatively and the amount of the particular materials can be determined. Also, the secondary structure ratios of proteins can be determined by analysing the amide peaks. The primary aim of this study is to introduce FTIR-ATR spectroscopy technique to GD research for the first time in the literature and to assess its potential as a new molecular method. Primary fibroblast cell cultures obtained from biopsy samples were used, since this material is widely used for the diagnosis of GD. Intact cells were placed onto a FTIR-ATR crystal and dried by purging nitrogen gas. Spectra were recorded in the mid-infrared region between 4500-850 cm-1 wavenumbers. Each peak in the spectra was assigned to as organic biomolecules according to their chemical bond information. A quantitative analysis was performed using peak areas and we also used a hierarchical cluster analysis as a multivariate spectral analysis. We obtained FTIR spectra of fibroblast samples and assigned the biomolecule origins of the peaks. We observed individual heterogeneity in FTIR spectra of GD fibroblast samples, confirming the well-known phenotypic heterogeneity in GD at the molecular level. Significant alterations in protein, lipid and carbohydrate levels related to the enzyme replacement therapy were also observed, which is also supported by cluster analysis. Our results showed that the application of FTIR spectroscopy to GD research deserves more attention and detailed studies with an increased sample size in order to evaluate its potential in the diagnosis and follow-up of GD patients.

Molecularly Imprinted Polymers Chitosan-Glutaraldehyde for Monosodium Glutamate

NASA Astrophysics Data System (ADS)

Mulyasuryani, Ani; Haryanto, Edi; Sulistyarti, Hermin; Rumhayati, Barlah

2018-01-01

Chitosan has been used as a functional monomer in the synthesis of molecularly imprinted polymers (MIP) for monosodium glutamate (MSG). MIP is made from a mixture of 5 g chitosan, 50 mg glutaraldehyde and 2 g MSG, MIP is formed as flakes and beads. MIPs are identified by the FTIR spectrum, SEM image and their adsorption capabilities. MIP flakes and beads have no structural differences if they are based on FTIR or SEM spectra, but MIP adsorption capacity of beads higher than flakes. Adsorption capacity of MIP flakes is 548 mg/g and MIP beads 627 mg/g.

Volatility-dependent 2D IR correlation analysis of traditional Chinese medicine ‘Red Flower Oil’ preparation from different manufacturers

NASA Astrophysics Data System (ADS)

Wu, Yan-Wen; Sun, Su-Qin; Zhou, Qun; Tao, Jia-Xun; Noda, Isao

2008-06-01

As a traditional Chinese medicine (TCM), 'Red Flower Oil' preparation is widely used as a household remedy in China and Southeast Asia. Usually, the preparation is a mixture of several plant essential oils with different volatile features, such as wintergreen oil, turpentine oil and clove oil. The proportions of these plant essential oils in 'Red Flower Oil' vary from different manufacturers. Thus, it is important to develop a simple and rapid evaluation method for quality assurance of the preparations. Fourier transform infrared (FT-IR) was applied and two-dimensional correlation infrared spectroscopy (2D IR) based on the volatile characteristic of samples was used to enhance the resolution of FT-IR spectra. 2D IR technique could, not only easily provide the composition and their volatile sequences in 'Red flower Oil' preparations, but also rapidly discriminate the subtle differences in products from different manufacturers. Therefore, FT-IR combined with volatility-dependent 2D IR correlation analysis provides a very fast and effective method for the quality control of essential oil mixtures in TCM.

Compositional Dependence of Optical and Structural Properties of Nanogranular Mixed ZrO2/ZnO/SnO2 Thin Film

NASA Astrophysics Data System (ADS)

Salari, S.; Ghodsi, F. E.

2018-06-01

A study on the optical properties and photoluminescence (PL) spectra of ternary oxide nanogranular thin films comprising Zr, Zn, and Sn revealed that the change in component ratio could direct the roadmap to improve characteristics of the films. Grazing angle X-ray diffraction analysis showed that incorporation of Sn atoms into the tetragonal structure of Zn/Zr thin film resulted in an amorphous structure. The band gap of film was tunable by precisely controlling the concentration of components. The widening of band gap could correlate to the quantum confinement effect. PL spectra of the composite thin films under excitation at 365 nm showed a sharp red emission with relatively Gaussian line shape, which was intensified in the optimum percentage ratio of 50/30/20. This nearly red emission is attributed to the radiative emission of electrons captured at low-energy traps located near the valence band. An optimum red emission is strongly desirable for use in white LEDs. The comparative study on FTIR spectra of unary, binary, and ternary thin films confirmed successful composition of three different metal oxides in ternary thin films. Detailed investigation on FTIR spectra of ternary compounds revealed that the quenching in PL emission at higher percentage of Sn was originally due to the hydroxyl group.

Spectroscopic evidence of β-turn in N-glycated peptidomimetics related to leucine-enkephalin

NASA Astrophysics Data System (ADS)

Vass, E.; Hollósi, M.; Kveder, M.; Kojić-Prodić, B.; Čudić, M.; Horvat, Š.

2000-11-01

The conformational differences caused by N-glycation of the amide bond in endogenous opioid pentapeptide leucine-enkephalin (Tyr-Gly-Gly-Phe-Leu) have been explored in solution using FTIR spectroscopy, NMR and molecular modelling. The compounds studied include protected and unprotected enkephalin analogues N-alkylated at the second (Gly 2) amino acid residue with a 6-deoxy- D-galactose moiety ( 1- 3). Comparison of the amide I component bands in the FTIR spectra, measured in trifluoroethanol (TFE), CHCl 3 and DMSO, revealed significant differences in the intensity as well as shifts in component band frequencies for glycopeptides 1- 3. We found that only the FTIR spectrum of the fully protected compound 1 indicated the presence of a higher population of β-turns, while the spectra of the partially protected and unprotected glycopeptides 2 and 3 reflected the dominance of unordered or open structures, with some low population of turns. The observed NOE connectivities in CDCl 3 for both isomers of the fully protected compound 1, the all-trans one and another with Tyr 1-Gly 2 peptide bond in cis conformation, indicate the presence of a β-like turn conformation. Molecular dynamics simulations of the glycopeptide 1 obtained by unconstrained energy minimization of trans- and cis- 1 shows that one of trans form conformations is consistent with β-turn whereas cis isomer has revealed less-compact turn.

High-Throughput Metabolic Fingerprinting of Legume Silage Fermentations via Fourier Transform Infrared Spectroscopy and Chemometrics

PubMed Central

Johnson, Helen E.; Broadhurst, David; Kell, Douglas B.; Theodorou, Michael K.; Merry, Roger J.; Griffith, Gareth W.

2004-01-01

Silage quality is typically assessed by the measurement of several individual parameters, including pH, lactic acid, acetic acid, bacterial numbers, and protein content. The objective of this study was to use a holistic metabolic fingerprinting approach, combining a high-throughput microtiter plate-based fermentation system with Fourier transform infrared (FT-IR) spectroscopy, to obtain a snapshot of the sample metabolome (typically low-molecular-weight compounds) at a given time. The aim was to study the dynamics of red clover or grass silage fermentations in response to various inoculants incorporating lactic acid bacteria (LAB). The hyperspectral multivariate datasets generated by FT-IR spectroscopy are difficult to interpret visually, so chemometrics methods were used to deconvolute the data. Two-phase principal component-discriminant function analysis allowed discrimination between herbage types and different LAB inoculants and modeling of fermentation dynamics over time. Further analysis of FT-IR spectra by the use of genetic algorithms to identify the underlying biochemical differences between treatments revealed that the amide I and amide II regions (wavenumbers of 1,550 to 1,750 cm−1) of the spectra were most frequently selected (reflecting changes in proteins and free amino acids) in comparisons between control and inoculant-treated fermentations. This corresponds to the known importance of rapid fermentation for the efficient conservation of forage proteins. PMID:15006782

Mathematical Formulation used by MATLAB Code to Convert FTIR Interferograms to Calibrated Spectra

DOE Office of Scientific and Technical Information (OSTI.GOV)

Armstrong, Derek Elswick

This report discusses the mathematical procedures used to convert raw interferograms from Fourier transform infrared (FTIR) sensors to calibrated spectra. The work discussed in this report was completed as part of the Helios project at Los Alamos National Laboratory. MATLAB code was developed to convert the raw interferograms to calibrated spectra. The report summarizes the developed MATLAB scripts and functions, along with a description of the mathematical methods used by the code. The first step in working with raw interferograms is to convert them to uncalibrated spectra by applying an apodization function to the raw data and then by performingmore » a Fourier transform. The developed MATLAB code also addresses phase error correction by applying the Mertz method. This report provides documentation for the MATLAB scripts.« less

Analysis of fingerprints features of infrared spectra of various processed products of Radix Aconiti kusnezoffii

NASA Astrophysics Data System (ADS)

Tu-ya; Yang, Ping; Sun, Su-qin; Zhou, Qun; Bao, Xiao-hua; Noda, Isao

2010-06-01

Fourier-transform infrared spectroscopy (FTIR) and two-dimensional correlation infrared spectroscopy (2D-IR)) are employed to analyze various processed products and ether extracts of Radix Aconiti kusnezoffii. There is a resemblance among the spectra of different processed products. The major difference lies in the absorption peak at 1641 cm -1 in the IR spectra, which reflects the transformation of raw aconite to the processed products. There are distinctive differences in the absorption peaks in the range of 1800-1500 cm -1 in the second derivative spectra, which has better resolution, of different processed products. 2D-IR spectra, which elevate the resolution further, can present even more differences among the products in the range of 1800-800 cm -1. Analysis of ether extracts of various processed products proves that there are alcohols, esters, carboxylic acids or ketones in all of them. However, their contents in different samples have obvious differences. With the advantages of high resolution, high-speed and convenience, IR can quickly and precisely distinguish various processed products of Radix A. kusnezoffii, and can be applied to predict the tendency of transformation of the complicated chemical mixture systems under heat perturbation.

ATR-FTIR Spectroscopy in the Undergraduate Chemistry Laboratory: Part II--A Physical Chemistry Laboratory Experiment on Surface Adsorption

ERIC Educational Resources Information Center

Schuttlefield, Jennifer D.; Larsen, Sarah C.; Grassian, Vicki H.

2008-01-01

Attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy is a useful technique for measuring the infrared spectra of solids and liquids as well as probing adsorption on particle surfaces. The use of FTIR-ATR spectroscopy in organic and inorganic chemistry laboratory courses as well as in undergraduate research was presented…

Fiber optic FTIR instrument for in vivo detection of colonic neoplasia

NASA Astrophysics Data System (ADS)

Van Nortwick, Matthew; Hargrove, John; Wolters, Rolf; Crawford, James M.; Arroyo, May; Mackanos, Mark; Contag, Christopher H.; Wang, Thomas D.

2009-02-01

We demonstrate the proof of concept for use of a fiber optic FTIR instrument to perform in vivo detection of colonic neoplasia as an adjunct to medical endoscopy. FTIR is sensitive to the molecular composition of tissue, and can be used as a guide for biopsy by identifying pre-malignant tissue (dysplasia). First, we demonstrate the use of a silver halide optical fiber to collect mid-infrared absorption spectra in the 950 to 1800 cm-1 regime with high signal-to-noise from biopsy specimens of colonic mucosa tissue ex vivo. We observed subtle differences in wavenumber and magnitude of the absorbance peaks over this regime. We then show that optimal sub-ranges can be defined within this spectral regime and that spectral pre-processing can be performed to classify the tissue as normal, hyperplasia, or dysplasia with high levels of performance. We used a partial least squares discriminant analysis and a leave-one-subject-out crossvalidation strategy to classify the spectra. The results were compared with histology, and the optimal thresholds resulted in an overall sensitivity, specificity, accuracy, and positive predictive value of 96%, 92%, 93%, and 82%, respectively for this technique. We demonstrate that mid-infrared absorption spectra can be collected remotely with an optical fiber and used to identify colonic dysplasia with high accuracy. We are now developing an endoscope compatible optical fiber to use this technique clinically for the early detection of cancer.

The spectroscopic (FTIR, FT-IR gas phase and FT-Raman), first order hyperpolarizabilities, NMR analysis of 2,4-dichloroaniline by ab initio HF and density functional methods.

PubMed

Sundaraganesan, N; Karpagam, J; Sebastian, S; Cornard, J P

2009-07-01

In this work, the experimental and theoretical study on molecular structure and vibrational spectra of 2,4-dichloroaniline (2,4-DCA) were studied. The Fourier transform infrared (gas phase) and Fourier transform Raman spectra of 2,4-DCA were recorded. The molecular geometry and vibrational frequencies of 2,4-DCA in the ground state were calculated by using the Hartree-Fock (HF) and density functional (DF) methods (BLYP, B3LYP and SVWN) with 6-31G(d,p) as basis set. Comparison of the observed fundamental vibrational frequencies of 2,4-DCA with calculated results by HF and density functional methods indicates that BLYP is superior to other methods for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamentals is very small. The electric dipole moment (micro) and the first hyperpolarizability (beta) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results also show that the 2,4-DCA molecule might have microscopic nonlinear optical (NLO) behavior with non-zero values. Natural atomic charges of 2,4-DCA and 4-chloroaniline was calculated and compared. The isotropic chemical shift computed by (13)C NMR analyses also shows good agreement with experimental observations. The theoretically predicted FTIR and FT-Raman spectra of the title molecule have been constructed.

Low temperature FTIR spectra and hydrogen bonds in polycrystalline cytidine.

PubMed

Rozenberg, M; Jung, C; Shoham, G

2004-08-01

FTIR spectra of polycrystalline samples of cytidine, pure and containing a small quantity of N(O)H or N(O)D groups (<20%), were measured in KBr pellets from 4000 to 400 cm(-1) at temperatures from 300 to 20K. For the first time the bands of the narrow isotopically decoupled proton stretching vibration mode (nu(1)) of OH- and NH- groups were found; their number corresponds to the number of H-bonds in crystal according to structural data. The FTIR spectra at low temperature in the out-of-plane bending nu(4) proton mode range (lower than 1000 cm(-1)) of N(O)H groups revealed narrow bands, which correspond to nu(1) bands together with several "extra" bands, which are influenced by the isotopic exchange and (or) cooling. All of them have their counterparts in the N(O)D-substance spectrum with an isotopic frequency ratio of 1.30-1.40. The "extra" bands are assigned to the H-bound OH and NH protons, which are disordered and cannot be seen with X-ray crystal structure analysis. The peak positions of both mode bands (expressed as the red shift of nu(1) or blue shift of nu(4) modes relatively free molecules) were used for the estimation of the energy of different H-bonds using previously established empirical correlations between spectral and thermodynamic parameters of hydrogen bonds. The correlation of the red shift and H-bond length is also confirmed for all five H-bonds of cytidine.

Zero-crossing sampling of Fourier-transform interferograms and spectrum reconstruction using the real-zero interpolation method.

PubMed

Minami, K; Kawata, S; Minami, S

1992-10-10

The real-zero interpolation method is applied to a Fourier-transformed infrared (FT-IR) interferogram. With this method an interferogram is reconstructed from its zero-crossing information only, without the use of a long-word analog-to-digital converter. We installed a phase-locked loop circuit into an FT-IR spectrometer for oversampling the interferogram. Infrared absorption spectra of polystyrene and Mylar films were measured as binary interferograms by the FT-IR spectrometer, which was equipped with the developed circuits, and their Fourier spectra were successfully reconstructed. The relationship of the oversampling ratio to the dynamic range of the reconstructed interferogram was evaluated through computer simulations. We also discuss the problems of this method for practical applications.

Responsivity-based criterion for accurate calibration of FTIR emission spectra: theoretical development and bandwidth estimation.

PubMed

Rowe, Penny M; Neshyba, Steven P; Walden, Von P

2011-03-14

An analytical expression for the variance of the radiance measured by Fourier-transform infrared (FTIR) emission spectrometers exists only in the limit of low noise. Outside this limit, the variance needs to be calculated numerically. In addition, a criterion for low noise is needed to identify properly calibrated radiances and optimize the instrument bandwidth. In this work, the variance and the magnitude of a noise-dependent spectral bias are calculated as a function of the system responsivity (r) and the noise level in its estimate (σr). The criterion σr/r<0.3, applied to downwelling and upwelling FTIR emission spectra, shows that the instrument bandwidth is specified properly for one instrument but needs to be restricted for another.

Effects of scalp dermatitis on chemical property of hair keratin

NASA Astrophysics Data System (ADS)

Kim, Kyung Sook; Shin, Min Kyung; Park, Hun-Kuk

2013-05-01

The effects of scalp dermatitis (seborrheic dermatitis (SD), psoriasis, and atopic dermatitis (AD)) on chemical properties of hair keratin were investigated by Fourier transform infrared (FT-IR) spectroscopy. Hairs were collected from lesional regions affected by SD, psoriasis, and AD and non-lesional regions separately. The hairs with SD were taken from patients with ages of 16-80 years. The ages of patients with psoriasis ranged from 8 to 67 years, and all patients exhibited moderate disease. Hairs with AD were taken from the patients with ages of 24-45 years and the average SCORing atopic dermatitis (SCORAD) was 48.75. Hairs from 20 normal adults were collected as a control. The FT-IR absorbance bands were analyzed by the Gaussian model to obtain the center frequency, half width, height, and area of each band. The height and area of all bands in the spectra were normalized to the amide I centered at 1652 cm-1 to quantitatively analyze the chemical composition of keratin. The spectra of hair with scalp dermatitis were different with that of control, the amide A components centered at 3278 cm-1 were smaller than those of the control. The psoriasis hair showed a large difference in the IR absorbance band between lesional and non-lesional hairs indicating good agreement with the morphological changes. The hairs with diseases did not show differences in the content of cystine, which was centered at 1054 cm-1, from the control. The chemical properties of keratin were not significantly different between the hairs affected by SD, psoriasis, and AD. However, the changes induced by scalp dermatitis were different with weathering. Therefore, FT-IR analysis could be used to screen differences between the physiological and pathological conditions of scalp hair.

Cotton fiber cell wall development for three cultivars: an Fourier transform infrared spectroscopy examination

USDA-ARS?s Scientific Manuscript database

An examination of FT-IR vibrational band development in spectra of cotton fiber at different developmental dates (18 – 40 days post-anthesis; DPA) will be presented in this talk. Results from three cotton cultivars will be presented. Two of the cultivars are nearly identical genetic lines, which ha...

Infrared spectral properties of germ, pericarp, and endosperm sections of sound wheat kernels and those damaged by Fusarium graminearum

USDA-ARS?s Scientific Manuscript database

Mid-infrared attenuated total reflectance (MIR-ATR) spectra (4000-380 cm-1) of pericarp, germ, and endosperm sections from sound and Fusarium-damaged wheat kernels of cultivars Everest and Tomahawk were collected using a Fourier Transform Infrared (FTIR) spectrometer. The differences in infrared abs...

Formation of insulin amyloid fibrils followed by FTIR simultaneously with CD and electron microscopy.

PubMed Central

Bouchard, M.; Zurdo, J.; Nettleton, E. J.; Dobson, C. M.; Robinson, C. V.

2000-01-01

Fourier transform infrared spectroscopy (FTIR), circular dichroism (CD), and electron microscopy (EM) have been used simultaneously to follow the temperature-induced formation of amyloid fibrils by bovine insulin at acidic pH. The FTIR and CD data confirm that, before heating, insulin molecules in solution at pH 2.3 have a predominantly native-like alpha-helical structure. On heating to 70 degrees C, partial unfolding occurs and results initially in aggregates that are shown by CD and FT-IR spectra to retain a predominantly helical structure. Following this step, changes in the CD and FTIR spectra occur that are indicative of the extensive conversion of the molecular conformation from alpha-helical to beta-sheet structure. At later stages, EM shows the development of fibrils with well-defined repetitive morphologies including structures with a periodic helical twist of approximately 450 A. The results indicate that formation of fibrils by insulin requires substantial unfolding of the native protein, and that the most highly ordered structures result from a slow evolution of the morphology of the initially formed fibrillar species. PMID:11106169

Computer analysis of ATR-FTIR spectra of paint samples for forensic purposes

NASA Astrophysics Data System (ADS)

Szafarska, Małgorzata; Woźniakiewicz, Michał; Pilch, Mariusz; Zięba-Palus, Janina; Kościelniak, Paweł

2009-04-01

A method of subtraction and normalization of IR spectra (MSN-IR) was developed and successfully applied to extract mathematically the pure paint spectrum from the spectrum of paint coat on different bases, both acquired by the Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) technique. The method consists of several stages encompassing several normalization and subtraction processes. The similarity of the spectrum obtained with the reference spectrum was estimated by means of the normalized Manhattan distance. The utility and performance of the method proposed were tested by examination of five different paints sprayed on plastic (polyester) foil and on fabric materials (cotton). It was found that the numerical algorithm applied is able - in contrast to other mathematical approaches conventionally used for the same aim - to reconstruct a pure paint IR spectrum effectively without a loss of chemical information provided. The approach allows the physical separation of a paint from a base to be avoided, hence a time and work-load of analysis to be considerably reduced. The results obtained prove that the method can be considered as a useful tool which can be applied to forensic purposes.

Spectroscopic investigations on Pr3+ ions doped lead telluro-borate glasses for photonic applications

NASA Astrophysics Data System (ADS)

Suthanthirakumar, P.; Mariyappan, M.; Marimuthu, K.

2018-04-01

A new series of Lead telluro-borate glasses doped with different concentrations of Pr3+ ions (xPLTB) were prepared by melt quenching technique and their structural and spectroscopic properties were investigated by recording XRD, FTIR, optical absorption and luminescence spectral measurements. XRD measurements confirm the amorphous nature and the FTIR spectra reveal the presence of different vibrational modes of borate and tellurite networks in the prepared glasses. The bonding parameter values (δ) obtained from the absorption band positions indicates that the bonding between Pr3+ ions and their surrounding ligands is of ionic in nature. The optical band gap (Eopt) corresponding to the direct and indirect allowed transitions were determined with the framework of tauc's plot. From the luminescence spectra, important radiative parameters such as stimulated emission cross-section (σPE) , branching ratios (βR) and radiative lifetime (τR) were calculated for the dominant emission transition 3P0→3H4 (blue) in order to suggest the suitability of the studied glasses for suitable photonic applications.

Determination of Carbon Dioxide, Carbon Monoxide, and Methane Concentrations in Cigarette Smoke by Fourier Transform Infrared Spectroscopy

ERIC Educational Resources Information Center

Tan, T. L.; Lebron, G. B.

2012-01-01

The integrated absorbance areas of vibrational bands of CO[subscript 2], CO, and CH[subscript 4] gases in cigarette smoke were measured from Fourier transform infrared (FTIR) spectra to derive the partial pressures of these gases at different smoke times. The quantity of the three gas-phase components of cigarette smoke at different smoke times…

Characterization of food additive-potato starch complexes by FTIR and X-ray diffraction.

PubMed

Dankar, Iman; Haddarah, Amira; Omar, Fawaz E L; Pujolà, Montserrat; Sepulcre, Francesc

2018-09-15

Fourier-transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) techniques were used to study the effect of four food additives, agar, alginate, lecithin and glycerol, at three different concentrations, 0.5, 1 and 1.5%, on the molecular structure of potato puree prepared from commercial potato powder. Vibrational spectra revealed that the amylose-amylopectin skeleton present in the raw potato starch was missing in the potato powder but could be fully recovered upon water addition when the potato puree was prepared. FTIR peaks corresponding to water were clearly present in the potato powder, indicating the important structural role of water molecules in the recovery of the initial molecular conformation. None of the studied puree samples presented a crystalline structure or strong internal order. A comparison of the FTIR and XRD results revealed that the additives exerted some effects, mainly on the long-range order of the starch structure via interacting with and changing -OH and hydrogen bond interactions. Copyright © 2018 Elsevier Ltd. All rights reserved.

Quantum chemical calculations and analysis of FTIR, FT-Raman and UV-Vis spectra of temozolomide molecule

NASA Astrophysics Data System (ADS)

Bhat, Sheeraz Ahmad; Ahmad, Shabbir

2015-11-01

A combined experimental and theoretical study of the structure, vibrational and electronic spectra of temozolomide molecule, which is largely used in the treatment of brain tumours, is presented. FTIR (4000-400 cm-1) and FT-Raman spectra (4000‒50 cm-1) have been recorded and analysed using anharmonic frequency calculations using VPT2, VSCF and CC-VSCF levels of theory within B3LYP/6-311++G(d,p) framework. Anharmonic methods give accurate frequencies of fundamental modes, overtones as well as Fermi resonances and account for coupling of different modes. The anharmonic frequencies calculated using VPT2 and CC-VSCF methods show better agreement with the experimental data. Harmonic frequencies including solvent effects are also computed using IEF-PCM model. The magnitudes of coupling between pair of modes have been calculated using coupling integral based on 2MR-QFF approximation. Intermolecular interactions are discussed for three possible dimers of temozolomide. UV-Vis spectrum, examined in ethanol solvent, is compared with the calculated spectrum at TD-DFT/6-311++G(d,p) level of theory. The electronic properties, such as excitation energy, frontier molecular orbital energies and the assignments of the absorption bands are also discussed.

Molecular structure, vibrational spectroscopic, first order hyperpolarizability and HOMO-LUMO studies of 7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

NASA Astrophysics Data System (ADS)

Ramalingam, M.; Sethuraman, V.; Sundaraganesan, N.

2011-02-01

The FT-IR and FT-Raman spectra of 7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (7AVCA) were recorded in the region 4000-400 cm -1 and 3500-10 cm -1, respectively. Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers were carried out by ab initio HF and density functional theoretical methods invoking 6-311G(d,p) basis set. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. The electric dipole moment ( μ) and the first order hyperpolarizability ( β0) values have been computed quantum mechanically. The calculated results show that 7AVCA may have microscopic nonlinear optical (NLO) behavior with non-zero values. A detailed interpretation of the FT-IR and FT-Raman spectra of 7AVCA is reported. The theoretical IR and Raman spectra of 7AVCA have also been constructed. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule.

Molecular structure, vibrational spectroscopic, first order hyperpolarizability and HOMO-LUMO studies of 7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

PubMed

Ramalingam, M; Sethuraman, V; Sundaraganesan, N

2011-02-01

The FT-IR and FT-Raman spectra of 7-amino-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (7AVCA) were recorded in the region 4000-400 cm(-1) and 3500-10 cm(-1), respectively. Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers were carried out by ab initio HF and density functional theoretical methods invoking 6-311G(d,p) basis set. The differences between the observed and scaled wavenumber values of most of the fundamentals are very small. The electric dipole moment (μ) and the first order hyperpolarizability (β0) values have been computed quantum mechanically. The calculated results show that 7AVCA may have microscopic nonlinear optical (NLO) behavior with non-zero values. A detailed interpretation of the FT-IR and FT-Raman spectra of 7AVCA is reported. The theoretical IR and Raman spectra of 7AVCA have also been constructed. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. Copyright © 2010 Elsevier B.V. All rights reserved.

Additive assisted hydrothermal synthesis, characterization and optical properties of one dimensional DyPO4:Ce3+ nanostructures

NASA Astrophysics Data System (ADS)

Khajuria, H.; Kumar, M.; Singh, R.; Ladol, J.; Nawaz Sheikh, H.

2018-05-01

One dimensional nanostructures of cerium doped dysprosium phosphate (DyPO4:Ce3+) were synthesized via hydrothermal route in the presence of different surfactants [sodium dodecyl sulfate (SDS), dodecyl sulfosuccinate (DSS), polyvinyl pyrollidone (PVP)] and solvent [ethylene glycol and water]. The prepared nanostructures were characterized by Powder X-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FTIR), Field emission scanning electron microscopy (FE-SEM), Transmission electron microscopy (TEM), energy dispersive spectroscopy (EDS), UV-VIS-NIR absorption spectrophotometer and photoluminescence (PL) studies. The PXRD and FTIR results indicate purity, good crystallinity and effective doping of Ce3+ in nanostructures. SEM and TEM micrographs display nanorods, nanowires and nanobundles like morphology of DyPO4:Ce3+. Energy-dispersive X-ray spectra (EDS) of DyPO4:Ce3+nanostructures confirm the presence of dopant. UV-VIS-NIR absorption spectra of prepared compounds are used to calculate band gap and explore their optical properties. Luminescent properties of DyPO4:Ce3+ was studied by using PL emission spectra. The effect of additives and solvents on the uniformity, morphology and optical properties of the nanostructures were studied in detail.

Characterization of functional groups of airborne particulate matter

NASA Astrophysics Data System (ADS)

Baitimirova, M.; Katkevics, J.; Baumane, L.; Bakis, E.; Viksna, A.

2013-12-01

Particulate matter of organic combustibles burning consists of various hydrocarbons and radicals, which may cause harmful impact to human health. In this study solid particulate matter were collected on the filters from burning of various combustibles in a burning chamber and from atmosphere of city of Riga by dichotomous impactor. FTIR spectra were obtained before and after samples' treatment. Absorptions associated with aliphatic and aromatic hydrocarbons and alcohol functional groups were observed in the FTIR spectra. Free radicals of particulate matter were detected by electron paramagnetic resonance (EPR).

FTIR gas chromatographic analysis of perfumes

NASA Astrophysics Data System (ADS)

Diederich, H.; Stout, Phillip J.; Hill, Stephen L.; Krishnan, K.

1992-03-01

Perfumes, natural or synthetic, are complex mixtures consisting of numerous components. Gas chromatography (GC) and gas chromatography-mass spectrometry (GC-MS) techniques have been extensively utilized for the analysis of perfumes and essential oils. A limited number of perfume samples have also been analyzed by FT-IR gas chromatographic (GC-FTIR) techniques. Most of the latter studies have been performed using the conventional light pipe (LP) based GC-FTIR systems. In recent years, cold-trapping (in a matrix or neat) GC-FTIR systems have become available. The cold-trapping systems are capable of sub-nanogram sensitivities. In this paper, comparison data between the LP and the neat cold-trapping GC- FTIR systems is presented. The neat cold-trapping interface is known as Tracer. The results of GC-FTIR analysis of some commercial perfumes is also presented. For comparison of LP and Tracer GC-FTIR systems, a reference (synthetic) mixture containing 16 major and numerous minor constituents was used. The components of the mixture are the compounds commonly encountered in commercial perfumes. The GC-FTIR spectra of the reference mixture was obtained under identical chromatographic conditions from an LP and a Tracer system. A comparison of the two sets of data thus generated do indeed show the enhanced sensitivity level of the Tracer system. The comparison also shows that some of the major components detected by the Tracer system were absent from the LP data. Closer examination reveals that these compounds undergo thermal decomposition on contact with the hot gold surface that is part of the LP system. GC-FTIR data were obtained for three commercial perfume samples. The major components of these samples could easily be identified by spectra search against a digitized spectral library created using the Tracer data from the reference mixture.

[Identification of Dendrobium varieties by Fourier transform infrared spectroscopy combined with spectral retrieval].

PubMed

Liu, Fei; Wang, Yuan-zhong; Deng, Xing-yan; Jin, Hang; Yang, Chun-yan

2014-06-01

The infrared spectral of stems of 165 trees of 23 Dendrobium varieties were obtained by means of Fourier transform infrared spectroscopy technique. The spectra show that the spectra of all the samples were similar, and the main components of stem of Dendrobium is cellulose. By the spectral professional software Omnic8.0, three spectral databases were constructed. Lib01 includes of the average spectral of the first four trees of every variety, while Lib02 and Lib03 are constructed from the first-derivative spectra and the second-derivative spectra of average spectra, separately. The correlation search, the square difference retrieval and the square differential difference retrieval of the spectra are performed with the spectral database Lib01 in the specified range of 1 800-500 cm(-1), and the yield correct rate of 92.7%, 74.5% and 92.7%, respectively. The square differential difference retrieval of the first-derivative spectra and the second-derivative spectra is carried out with Lib02 and Lib03 in the same specified range 1 800-500 cm(-1), and shows correct rate of 93.9% for the former and 90.3% for the later. The results show that the first-derivative spectral retrieval of square differential difference algorithm is more suitabe for discerning Dendrobium varieties, and FTIR combining with the spectral retrieval method can identify different varieties of Dendrobium, and the correlation retrieval, the square differential retrieval, the first-derivative spectra and second-derivative spectra retrieval in the specified spectral range are effective and simple way of distinguishing different varieties of Dendrobium.

Nano/microstructure and optical properties of ZnO particles precipitated from zinc acetylacetonate

NASA Astrophysics Data System (ADS)

Petrović, Željka; Ristić, Mira; Musić, Svetozar; Fabián, Martin

2015-06-01

The influence of experimental conditions on the nano/microstructure and optical properties of ZnO particles produced by rapid hydrolysis of zinc acetylacetonate, followed by aging of the precipitation system at 160 °C, was investigated. Samples were characterized by XRD, FE scanning electron microscopy (FE-SEM), FT-IR, UV/Vis/NIR and photoluminescence (PL) spectroscopies. XRD patterns of all samples were assigned to the hexagonal ZnO phase (wurtzite-type), as well as the corresponding FT-IR spectra. FE-SEM inspection showed a high dependence of the ZnO nano/microstructure on the chemical composition of the reaction mixture and autoclaving time after the rapid hydrolysis of zinc acetylacetonate. Microstructural differences were noticed between C2H5OH/H2O and H2O media, as well as under the influence of NH4OH addition. Measurements of nanocrystallite sizes showed no significant preferential orientation in the (1 0 0) and (0 0 2) directions relative to the (1 0 1) and (1 1 0) directions. Somewhat smaller crystallite sizes were noticed for ZnO samples synthesized by adding the NH4OH solution. Dissolution/recrystallization of ZnO particles played an important role in the formation of different ZnO nano/microstructures. The band gap values for prepared ZnO samples were calculated on the basis of recorded UV/Vis spectra. PL spectra were recorded for ZnO samples in powder form and their suspensions in pure ethanol. Noticed differences are discussed.

Fourier transform-infrared spectroscopy as a diagnostic tool for mosquito coil smoke inhalation toxicity in Swiss Albino mice

NASA Astrophysics Data System (ADS)

Anusha, Chidambaram; Sankar, Renu; Varunkumar, Krishnamoorthy; Sivasindhuja, Gnanasambantham; Ravikumar, Vilwanathan

2017-12-01

The goal of this study is to establish Fourier transform-infrared (FTIR) spectroscopy as a diagnostic tool for allethrin-based mosquito coil smoke inhalation induced toxicity in mice. Primarily, we confirmed mosquito coil smoke inhalation toxicity in mice via reduced the body, organ weight and major vital organ tissue morphological structure changes. Furthermore, FTIR spectra was collected from control and mosquito coil smoke inhalation (8 h per day for 30 days) mice various tissues like liver, kidney, lung, heart and brain, to investigate the functional groups and their corresponding biochemical content variations. The FTIR spectra result shown major bio macromolecules such as protein and lipid functional peaks were shifted (decreased) in the mosquito coil smoke inhalation group as compared to control. The drastic peak shift was noticed in the liver, kidney followed by lung and brain. It is therefore concluded that the FTIR spectroscopy can be a successful detection tool in mosquito coil smoke inhalation toxicity.

Characterization of Meldrum's acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane-4,6-dione by Raman and FT-IR spectroscopy and DFT calculations

NASA Astrophysics Data System (ADS)

de Toledo, T. A.; da Silva, L. E.; Teixeira, A. M. R.; Freire, P. T. C.; Pizani, P. S.

2015-07-01

In this study, the structural and vibrational properties of Meldrum's acid derivative 5-(5-Ethyl-1,3,4-thiadiazol-2-ylamino)methylene-2,2-dimethyl-1,3-dioxane-4,6-dione, C11H13N3O4S were studied combining experimental techniques such as Raman and FT-IR spectroscopy and density functional theory (DFT) calculations. The Raman and FT-IR spectra were recorded at room conditions in the regions from 80 to 3400 cm-1 and 400 to 4000 cm-1, respectively. Vibrational wavenumbers were predicted using DFT calculations with the hybrid functional B3LYP and basis set 6-31G(d,p). A comparison between experimental and theoretical data is provided for the Raman and FT-IR spectra. The descriptions of the normal modes were carried by means of potential energy distribution (PED).

High throughput operando studies using Fourier transform infrared imaging and Raman spectroscopy.

PubMed

Li, Guosheng; Hu, Dehong; Xia, Guanguang; White, J M; Zhang, Conrad

2008-07-01

A prototype high throughput operando (HTO) reactor designed and built for catalyst screening and characterization combines Fourier transform infrared (FT-IR) imaging and Raman spectroscopy in operando conditions. Using a focal plane array detector (HgCdTe focal plane array, 128x128 pixels, and 1610 Hz frame rate) for the FT-IR imaging system, the catalyst activity and selectivity of all parallel reaction channels can be simultaneously followed. Each image data set possesses 16 384 IR spectra with a spectral range of 800-4000 cm(-1) and with an 8 cm(-1) resolution. Depending on the signal-to-noise ratio, 2-20 s are needed to generate a full image of all reaction channels for a data set. Results on reactant conversion and product selectivity are obtained from FT-IR spectral analysis. Six novel Raman probes, one for each reaction channel, were specially designed and house built at Pacific Northwest National Laboratory, to simultaneously collect Raman spectra of the catalysts and possible reaction intermediates on the catalyst surface under operando conditions. As a model system, methanol partial oxidation reaction on silica-supported molybdenum oxide (MoO3SiO2) catalysts has been studied under different reaction conditions to demonstrate the performance of the HTO reactor.

Matrix isolation FT-IR and theoretical DFT/B3LYP spectrum of 1-naphthol.

PubMed

Muzomwe, Mayawila; Boeckx, Bram; Maes, Guido; Kasende, Okuma E

2013-05-01

The FT-IR spectrum of 1-Naphthol isolated in an argon matrix is performed and compared to the infrared spectra calculated at the DFT (B3LYP)/6-31+G(d) level for cis-1-Naphthol and trans-1-Naphthol rotamers in order to clarify the existence of both rotamers in the standard temperature. Comparison of the computed and the experimental matrix spectra reveals the presence in 1-Naphthol argon matrices in the standard temperature of both cis and trans rotameric forms of 1-Naphthol, the last predominating. The relative stability of the trans-1-Naphthol rotamer has also been supported by a fit comparison between the difference of predicted total energy (ETC) of both rotamers of 0.00195 a.u. corresponding to 5.12 kJ mol(-1) and the variation of the standard free Gibbs energy of rotamerization (ΔGr°) of 5.06 kJ mol(-1). Almost all 51 active vibrational modes of 1-Naphthol have been assigned. The stretching vibration of the OH group (νOH) appears to be the unique vibrational mode distinguishing the cis-1-NpOH rotamer from the trans-1-NpOH rotamer in FT-IR spectrum. Copyright © 2013 Elsevier B.V. All rights reserved.

Thermal stability of chemically bonded phases on silica gel by photoacoustic FT-IR spectroscopy

NASA Astrophysics Data System (ADS)

Kierys, A.; Pasieczna, S.; Ryczkowski, J.; Goworek, J.

2006-11-01

The temperature resistance of chemically bonded phases on commercial silica gel, LiChrosorb RP 2, RP 8, RP 18 and unmodified Si 60 were tested at different temperatures by photoacoustic FT-IR spectroscopy. The surface characteristics and possible degradation of hydrocarbon phase at higher temperatures were investigated by means of FT-IR/PAS technique. For a series of investigated samples heated up to 423 K, the FT-IR/PAS spectra are similar to those for initial silica samples. The most characteristic band for alkyl modified silica gel, i.e., RP 2, RP 8, and RP 18 was observed between 3200 cm-1 to 2800 cm-1 corresponding to various hydrocarbon species. The bands at 3745 cm-1, 3650 cm-1, and 3430 cm-1 observed in the photoacoustic FT-IR spectra may be ascribed to isolated silanol groups (Si-OH), geminal groups (Si-(OH)2) and hydrogen-bonded Si-OH groups, respectively. For all samples the intensity of the broad band in the region 3800 cm-1 to 3200 cm-1 decreases with the increasing temperature. The additional peak at 3745 cm-1 for chemically bonded long hydrocarbon chain, i.e., C18 and C8 after thermal treatment at 573 K is observed.

Penetration enhancer-containing vesicles (PEVs) as carriers for cutaneous delivery of minoxidil: in vitro evaluation of drug permeation by infrared spectroscopy.

PubMed

Mura, Simona; Manconi, Maria; Fadda, Anna Maria; Sala, Maria Chiara; Perricci, Jacopo; Pini, Elena; Sinico, Chiara

2013-01-01

Recently, we carried out a research on new liposomal systems prepared by using in their composition a few penetration enhancers which differ for chemical structure and physicochemical properties. The penetration enhancer-containing vesicles (PEVs) were prepared by using soy lecithin and different amounts of three penetration enhancers, 2-(2-ethoxyethoxy) ethanol (Transcutol(®)), capryl-caproyl macrogol 8-glyceride (Labrasol(®)), and cineole.To study the influence of the PEVs on (trans)dermal delivery of minoxidil, in vitro diffusion experiments were performed through new born pig skin and the results were compared with that obtained applying the vesicular system without enhancer (control) after pretreatment of the skin with the various enhancers. In this study, Fourier transform infrared spectroscopy (FTIR), attenuated total reflectance FTIR (ATR-FTIR) and FTIR imaging were used to evaluate the effective penetration of minoxidil in the skin layers and to discover the influence of the enhancer on the drug topical delivery. These analytical studies allowed us to characterize the drug formulations and to evaluate the vesicle distribution into the skin. Recorded spectra confirmed that the vesicle formulations with penetration enhancers promoted drug deposition into the skin.

4-Methyl-1H-Indazole-5-Boronic acid: Crystal structure, vibrational spectra and DFT simulations

NASA Astrophysics Data System (ADS)

Dikmen, Gökhan

2017-12-01

Molecular structure, conformer forms, geometric parameters and vibrational assignments and properties of 4-Methyl-1H-Indazole-5-Boronic Acid (4M1HI5BA) were theoretically and experimentally studied using Raman, FT-IR, XRD spectroscopic methods and quantum chemical calculations. Raman and FT-IR spectra were examined range from 4000 to 400 cm-1. Moreover, single crystals of 4M1HI5BA were prepared in order to use in XRD experiments. Vibrational assignments were carried out using total energy distribution (TED) values. Furthermore, HOMO and LUMO were calculated for 4M1HI5BA. Four different conformations of 4M1HI5BA were calculated in only gas phase. The theoretical and experimental results show that in order to predict vibrational wavenumbers B3LYP/6-311++G(d,p) may provide acceptable results and the most stable conformer of 4M1HI5BA is predicted to be envelope conformer.

Vibrational spectra, NLO analysis, and HOMO-LUMO studies of 2-chloro-6-fluorobenzoic acid and 3,4-dichlorobenzoic acid by density functional method

NASA Astrophysics Data System (ADS)

Senthil kumar, J.; Arivazhagan, M.; Thangaraju, P.

2015-08-01

The FTIR and FT-Raman spectra of 2-chloro-6-fluorobenzoic acid and 3,4-dichlorobenzoic acid have been recorded in the region 4000-400 cm-1 and 3500-50 cm-1, respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of fundamental modes of the compounds were carried out. The optimized molecular geometries, vibrational frequencies, thermodynamic properties and atomic charge of the compounds were calculated by using density functional theory (B3LYP) method with 6-311+G and 6-311++G basis sets. The difference between the observed and scaled wave number values of most of fundamentals is very small. Unambiguous vibration assignment of all the fundamentals is made up the total energy distribution (TED). The calculated HOMO and LUMO energies show that charge transfer occurs within the molecules. Besides, molecular electro static potential (MESP), Mulliken's charge analysis, first order hyper polarizability and several thermodynamic properties were performed by the DFT method.

Accounting for tissue heterogeneity in infrared spectroscopic imaging for accurate diagnosis of thyroid carcinoma subtypes.

PubMed

Martinez-Marin, David; Sreedhar, Hari; Varma, Vishal K; Eloy, Catarina; Sobrinho-Simões, Manuel; Kajdacsy-Balla, André; Walsh, Michael J

2017-07-01

Fourier transform infrared (FT-IR) microscopy was used to image tissue samples from twenty patients diagnosed with thyroid carcinoma. The spectral data were then used to differentiate between follicular thyroid carcinoma and follicular variant of papillary thyroid carcinoma using principle component analysis coupled with linear discriminant analysis and a Naïve Bayesian classifier operating on a set of computed spectral metrics. Classification of patients' disease type was accomplished by using average spectra from a wide region containing follicular cells, colloid, and fibrosis; however, classification of disease state at the pixel level was only possible when the extracted spectra were limited to follicular epithelial cells in the samples, excluding the relatively uninformative areas of fibrosis. The results demonstrate the potential of FT-IR microscopy as a tool to assist in the difficult diagnosis of these subtypes of thyroid cancer, and also highlights the importance of selectively and separately analyzing spectral information from different features of a tissue of interest.

The Effect of Remelting on the Physical Properties of Borotellurite Glass Doped with Manganese

PubMed Central

Hashim, Syed Putra Hashim Syed; Sidek, Haji Abdul Aziz; Halimah, Mohamed Kamari; Matori, Khamirul Amin; Yusof, Wan Mohamad Daud Wan; Zaid, Mohd Hafiz Mohd

2013-01-01

A systematic set of borotellurite glasses doped with manganese (1–x) [(B2O3)0.3(TeO2)0.7]-xMnO, with x = 0.1, 0.2, 0.3 and 0.4 mol%, were successfully synthesized by using a conventional melt and quench-casting technique. In this study, the remelting effect of the glass samples on their microstructure was investigated through density measurement and FT-IR spectra and evaluated by XRD techniques. Initial experimental results from XRD evaluation show that there are two distinct phases of glassy and crystallite microstructure due to the existence of peaks in the sample. The different physical behaviors of the studied glasses were closely related to the concentration of manganese in each phase. FTIR spectra revealed that the addition of manganese oxide contributes the transformation of TeO4 trigonal bipyramids with bridging oxygen (BO) to TeO3 trigonal pyramids with non-bridging oxygen (NBO). PMID:23296276

Characterization of 1,5-dimethoxynaphthalene by vibrational spectroscopy (FT-IR and FT-Raman) and density functional theory calculations.

PubMed

Kandasamy, M; Velraj, G; Kalaichelvan, S; Mariappan, G

2015-01-05

In this work, we reported a combined experimental and theoretical study on molecular structure, vibrational spectra and natural bond orbital (NBO) analysis of 1,5-dimethoxynaphthalene. The optimized molecular structure, atomic charges, vibrational frequencies and natural bond orbital analysis of 1,5-dimethoxynaphthalene have been studied by performing DFT/B3LYP/6-31G(d,p) level of theory. The FTIR, FT-Raman spectra were recorded in the region of 4000-400 cm(-1) and 3500-50 cm(-1) respectively. The scaled wavenumbers are compared with the experimental values. The difference between the observed and scaled wavenumber values of the most fundamentals is very small. The formation of hydrogen bond was investigated in terms of the charge density by the NBO analysis. Natural Population Analysis (NPA) was used for charge determination in the title molecule. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations. Copyright © 2014 Elsevier B.V. All rights reserved.

Rapid discrimination of sea buckthorn berries from different H. rhamnoides subspecies by multi-step IR spectroscopy coupled with multivariate data analysis

NASA Astrophysics Data System (ADS)

Liu, Yue; Zhang, Ying; Zhang, Jing; Fan, Gang; Tu, Ya; Sun, Suqin; Shen, Xudong; Li, Qingzhu; Zhang, Yi

2018-03-01

As an important ethnic medicine, sea buckthorn was widely used to prevent and treat various diseases due to its nutritional and medicinal properties. According to the Chinese Pharmacopoeia, sea buckthorn was originated from H. rhamnoides, which includes five subspecies distributed in China. Confusion and misidentification usually occurred due to their similar morphology, especially in dried and powdered forms. Additionally, these five subspecies have vital differences in quality and physiological efficacy. This paper focused on the quick classification and identification method of sea buckthorn berry powders from five H. rhamnoides subspecies using multi-step IR spectroscopy coupled with multivariate data analysis. The holistic chemical compositions revealed by the FT-IR spectra demonstrated that flavonoids, fatty acids and sugars were the main chemical components. Further, the differences in FT-IR spectra regarding their peaks, positions and intensities were used to identify H. rhamnoides subspecies samples. The discrimination was achieved using principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA). The results showed that the combination of multi-step IR spectroscopy and chemometric analysis offered a simple, fast and reliable method for the classification and identification of the sea buckthorn berry powders from different H. rhamnoides subspecies.

Cross-validation of IASI/MetOp derived tropospheric δD with TES and ground-based FTIR observations

NASA Astrophysics Data System (ADS)

Lacour, J.-L.; Clarisse, L.; Worden, J.; Schneider, M.; Barthlott, S.; Hase, F.; Risi, C.; Clerbaux, C.; Hurtmans, D.; Coheur, P.-F.

2014-11-01

The Infrared Atmospheric Sounding Interferometer (IASI) flying on-board MetOpA and MetOpB is able to capture fine isotopic variations of the HDO to H2O ratio (δD) in the troposphere. Such observations at the high spatio temporal resolution of the sounder are of great interest to improve our understanding of the mechanisms controlling humidity in the troposphere. In this study we aim to empirically assess the validity of our error estimation previously evaluated theoretically. To achieve this, we compare IASI δD retrieved profiles with other available profiles of δD, from the TES infrared sounder onboard AURA and from three ground-based FTIR stations produced within the MUSICA project: the NDACC (Network for the Detection of Atmospheric Composition Change) sites Kiruna and Izana, and the TCCON site Karlsruhe, which in addition to near-infrared TCCON spectra also records mid-infrared spectra. We describe the achievable level of agreement between the different retrievals and show that these theoretical errors are in good agreement with empirical differences. The comparisons are made at different locations from tropical to Arctic latitudes, above sea and above land. Generally IASI and TES are similarly sensitive to δD in the free troposphere which allows to compare their measurements directly. At tropical latitudes where IASI's sensitivity is lower than that of TES, we show that the agreement improves when taking into account the sensitivity of IASI in the TES retrieval. For the comparison IASI-FTIR only direct comparisons are performed because of similar sensitivities. We identify a quasi negligible bias in the free troposphere (-3‰) between IASI retrieved δD with the TES one, which are bias corrected, but an important with the ground-based FTIR reaching -47‰. We also suggest that model-satellite observations comparisons could be optimized with IASI thanks to its high spatial and temporal sampling.

C dbnd N sbnd N dbnd C conformational isomers of 2'-hydroxyacetophenone azine: FTIR matrix isolation and DFT study

NASA Astrophysics Data System (ADS)

Grzegorzek, Joanna; Mielke, Zofia; Filarowski, Aleksander

2010-07-01

2'-hydroxyacetophenone azine (APA) has been studied by matrix isolation infrared spectroscopy and quantum chemical calculations. The DFT/B3LYP/6-311++G(2d,2p) calculations demonstrated the existence of two conformers for the lowest energy E/ E configuration of APA, a s- trans and a gauche ones. The conformers are characterized by similar energies and differ in the value of a C dbnd N sbnd N dbnd C angle, that was calculated to be 180° for a planar s-trans conformer and 155° for a non-planar gauche one . The calculated barrier for conformational interconversion is also very low, ca. 1 kJ mol -1 for the conversion from a gauche conformer to a trans one. The FTIR spectra of an argon matrix doped with APA from a vapour above solid sample evidence the presence of both conformers that exhibit reversible interconversion at matrix temperatures. The comparison of the theoretical spectra with the experimental ones and reversible temperature dependence of the experimental spectra allowed for unambiguous spectroscopic characterization of the trans and gauche conformers. The experiment also demonstrated that a gauche conformer is more stable than a trans one. The spectra analysis indicates that transformation from a trans conformer to a gauche one weakens the intramolecular O sbnd H⋯N bonds in the molecule.

Elaboration, structural and optical investigations of ZnO/epoxy nanocomposites

NASA Astrophysics Data System (ADS)

Moussa, S.; Namouchi, F.; Guermazi, H.

2015-07-01

Hybrid nanocomposites were elaborated by incorporating ZnO nanoparticles into a transparent epoxy polymer matrix, using the direct dispersion method. The effect of the nanoparticles on the structural and optical properties of the polymer matrix was investigated using Fourier transform infrared (FTIR), Raman and UV-Visible spectroscopies. Nanocomposites FTIR spectra showed a variation of band intensities attributed to nanoparticles agglomeration within the polymer. The UV-Visible measurements showed a redshift on the band gap energy of the nanocomposites differently from neat epoxy resin, caused by interactions between ZnO NPs and polymer chains. Raman spectra confirm these interactions and the formation of hydrogen bonds in the nanocomposites. The UV-Visible transmittance spectra revealed that addition of a very low concentration (0.2wt%) of ZnO nanoparticles to a transparent epoxy matrix would maintain high visible-light transparency. The decrease of transmittance with increasing ZnO percentage is due to light scattering which originates from the agglomeration of nanoparticles in the matrix, the mismatch between the refractive index of ZnO and that of the epoxy matrix, and the increase of the surface roughness of the nanocomposite with increasing ZnO addition. Moreover, the UV-vis absorption spectra revealed that adding more than 1wt% ZnO leads to the improvement of the UV shielding properties of the nanocomposites. These results prove that the elaborated ZnO/epoxy nanocomposites can be used as UV shielding materials.

Structural, optical and dielectric properties of Ce0.9Nd0.1O1.95 nanocrystalline oxygen ion conductors: Effect of sintering temperature

NASA Astrophysics Data System (ADS)

Anirban, Sk.; Dutta, A.

2015-01-01

Neodymium doped nanocrystalline ceria [Ce0.9Nd0.1O1.95] was prepared through citrate auto-ignition method. The prepared samples were sintered at five different temperatures starting from 400 °C up to 1200 °C. Rietveld's powder structure refinement analysis of XRD data confirmed the single phase cubic fluorite structure of the prepared samples with space group Fm 3 barm and the obtained particle size and lattice parameter values were found to vary with sintering temperature from 6.68 nm to 39.51 nm and from 5.39077 Å to 5.42317 Å respectively. The optical properties were studied using FT-IR and UV-vis absorption spectra. The FT-IR spectra confirm the presence of functional groups and chemical bonding in the material. The optical band gap was calculated from UV-vis spectra and its value was found to decrease from 3.70 eV to 2.46 eV with increase in sintering temperature. The dc conductivity was found to be thermally activated and decreased with increase in sintering temperature. The nature of impedance spectra reveals the presence of both grain and grain boundary effect. The tangent loss exhibited the presence of relaxation peaks due to the presence of defect pair in the synthesized samples.

Red light emission from europium doped zinc sodium bismuth borate glasses

NASA Astrophysics Data System (ADS)

Hegde, Vinod; Viswanath, C. S. Dwaraka; Upadhyaya, Vyasa; Mahato, K. K.; Kamath, Sudha D.

2017-12-01

Zinc sodium bismuth borate (ZNBB) glasses doped with different concentrations of europium were prepared by conventional melt quenching method and characterized through the measurements of density, refractive index, X-ray diffraction (XRD), Fourier Transform Infrared (FTIR) spectra, optical absorption, luminescence and radiative lifetimes. FTIR spectra showed seven characteristic peaks of bismuth and borate functional groups in the range of 400-1600 cm-1. The optical band gap and bonding parameters have been calculated from absorption spectra. Photoluminescence spectra recorded in the visible region with 394 nm excitation are used to calculate the Judd-Ofelt (JO) intensity parameters (Ω2 and Ω4). The JO intensity parameters have been used to calculate the radiative parameters such as branching ratio (β), stimulated emission cross-section (σse), transition probability (A) for the fluorescent level of 5D0→7F2. Decay rates through single exponential are used to calculate the lifetime (τm) of the meta-stable state 5D0 of (Eu3+ ion) these glasses. The radiative parameters measured for all these glasses show 0.7 mol% europium doped zinc sodium bismuth borate glass 5D0→7F2 transition has the potential for red laser applications. The quality of the colour emitted by the present glasses are estimated quantitatively by CIE chromaticity coordinates, which confirms the suitability of these glasses as a red emitting material for field emission technologies and LEDs.

Development of a novel, FTIR (Fourier transform infrared spectroscopy) based, yeast bioassay for toxicity testing and stress response study.

PubMed

Corte, Laura; Rellini, Paolo; Roscini, Luca; Fatichenti, Fabrizio; Cardinali, Gianluigi

2010-02-05

Fourier transform infrared spectroscopy (FTIR) was used to analyze the metabolomic alterations caused to yeast cells by four chemical compounds: ethanol, sodium hypochlorite, sodium chloride and sulfur dioxide, each tested at five different concentrations. The complex of four stressing agents at different concentrations, inducing cell mortalities ranging from 1% to 100%, has given the opportunity to prove that FTIR can individuate the presence of a stress before the cells start dying. A series of "Stress Indexes" was calculated with an expressly designed "R" script, to estimate the level of stress induced by the chemical agents at different concentrations. These estimation procedures allowed the direct comparison of the stress induced by the four agents at different concentrations. The response spectra, calculated as difference between the spectrum of the cells under stress and that of the cells maintained in water, showed different shapes in the diverse experimental conditions, suggesting a specificity of the response and the possibility to classify it. The contribution of five different spectral regions (fatty acids, amides, mixed zone, carbohydrates and typing region) could be calculated separately, gaining additional information on the stressing effects. Spectral alterations were detected at concentrations as low as 10% ethanol, 20 ppm bleach, 1 M NaCl and 100 mg L(-1) SO(2). These preliminary findings suggest that FTIR technology and a series of simple algorithms can be employed to study response of cells to various stressing situations, not limited to chemical agents. The ease and rapidity of the FTIR analysis suggest that this approach could be used as a bioassay in several applications and particularly in ecotoxicology and in environmental microbiology. Copyright 2009 Elsevier B.V. All rights reserved.

Studies on molecular structure, vibrational spectra and molecular docking analysis of 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate

NASA Astrophysics Data System (ADS)

Suresh, D. M.; Amalanathan, M.; Hubert Joe, I.; Bena Jothy, V.; Diao, Yun-Peng

2014-09-01

The molecular structure, vibrational analysis and molecular docking analysis of the 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate (MDDNAB) molecule have been carried out using FT-IR and FT-Raman spectroscopic techniques and DFT method. The equilibrium geometry, harmonic vibrational wave numbers, various bonding features have been computed using density functional method. The calculated molecular geometry has been compared with experimental data. The detailed interpretation of the vibrational spectra has been carried out by using VEDA program. The hyper-conjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The simulated FT-IR and FT-Raman spectra satisfactorily coincide with the experimental spectra. The PES and charge analysis have been made. The molecular docking was done to identify the binding energy and the Hydrogen bonding with the cancer protein molecule.

Fourier transform infrared spectroscopy to quantify collagen and elastin in an in vitro model of extracellular matrix degradation in aorta.

PubMed

Cheheltani, Rabee; McGoverin, Cushla M; Rao, Jayashree; Vorp, David A; Kiani, Mohammad F; Pleshko, Nancy

2014-06-21

Extracellular matrix (ECM) is a key component and regulator of many biological tissues including aorta. Several aortic pathologies are associated with significant changes in the composition of the matrix, especially in the content, quality and type of aortic structural proteins, collagen and elastin. The purpose of this study was to develop an infrared spectroscopic methodology that is comparable to biochemical assays to quantify collagen and elastin in aorta. Enzymatically degraded porcine aorta samples were used as a model of ECM degradation in abdominal aortic aneurysm (AAA). After enzymatic treatment, Fourier transform infrared (FTIR) spectra of the aortic tissue were acquired by an infrared fiber optic probe (IFOP) and FTIR imaging spectroscopy (FT-IRIS). Collagen and elastin content were quantified biochemically and partial least squares (PLS) models were developed to predict collagen and elastin content in aorta based on FTIR spectra. PLS models developed from FT-IRIS spectra were able to predict elastin and collagen content of the samples with strong correlations (RMSE of validation = 8.4% and 11.1% of the range respectively), and IFOP spectra were successfully used to predict elastin content (RMSE = 11.3% of the range). The PLS regression coefficients from the FT-IRIS models were used to map collagen and elastin in tissue sections of degraded porcine aortic tissue as well as a human AAA biopsy tissue, creating a similar map of each component compared to histology. These results support further application of FTIR spectroscopic techniques for evaluation of AAA tissues.

Fourier Transform Infrared Spectroscopy to Quantify Collagen and Elastin in an In Vitro Model of Extracellular Matrix Degradation in Aorta

PubMed Central

Cheheltani, Rabee; McGoverin, Cushla M.; Rao, Jayashree; Vorp, David A.; Kiani, Mohammad F.; Pleshko, N.

2014-01-01

Extracellular matrix (ECM) is a key component and regulator of many biological tissues including aorta. Several aortic pathologies are associated with significant changes in the composition of the matrix, especially in the content, quality and type of aortic structural proteins, collagen and elastin. The purpose of this study was to develop an infrared spectroscopic methodology that is comparable to biochemical assays to quantify collagen and elastin in aorta. Enzymatically degraded porcine aorta samples were used as a model of ECM degradation in abdominal aortic aneurysm (AAA). After enzymatic treatment, Fourier transform infrared (FTIR) spectra of the aortic tissue were acquired by an infrared fiber optic probe (IFOP) and FTIR imaging spectroscopy (FT-IRIS). Collagen and elastin content were quantified biochemically and partial least squares (PLS) models were developed to predict collagen and elastin content in aorta based on FTIR spectra. PLS models developed from FT-IRIS spectra were able to predict elastin and collagen content of the samples with strong correlations (RMSE of validation = 8.4% and 11.1% of the range respectively), and IFOP spectra were successfully used to predict elastin content (RMSE = 11.3% of the range). The PLS regression coefficients from the FT-IRIS models were used to map collagen and elastin in tissue sections of degraded porcine aortic tissue as well as a human AAA biopsy tissue, creating a similar map of each component compared to histology. These results support further application of FTIR spectroscopic techniques for evaluation of AAA tissues. PMID:24761431

Application of spectroscopic methods (FT-IR, Raman, ECD and NMR) in studies of identification and optical purity of radezolid

NASA Astrophysics Data System (ADS)

Michalska, Katarzyna; Gruba, Ewa; Mizera, Mikołaj; Lewandowska, Kornelia; Bednarek, Elżbieta; Bocian, Wojciech; Cielecka-Piontek, Judyta

2017-08-01

In the presented study, N-{[(5S)-3-(2-fluoro-4‧-{[(1H-1,2,3-triazol-5-ylmethyl)amino]methyl}biphenyl-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide (radezolid) was synthesized and characterized using FT-IR, Raman, ECD and NMR. The aim of this work was to assess the possibility of applying classical spectral methods such as FT-IR, Raman, ECD and NMR spectroscopy for studies on the identification and optical purity of radezolid. The experimental interpretation of FT-IR and Raman spectra of radezolid was conducted in combination with theoretical studies. Density functional theory (DFT) with the B3LYP hybrid functional was used for obtaining radezolid spectra. Full identification was carried out by COSY, 1H {13C} HSQC and 1H {13C} HMBC experiments. The experimental NMR chemical shifts and spin-spin coupling constants were compared with theoretical calculations using the DFT method and B3LYP functional employing the 6-311 ++G(d,p) basis set and the solvent polarizable continuum model (PCM). The experimental ECD spectra of synthesized radezolid were compared with experimental spectra of the reference standard of radezolid. Theoretical calculations enabled us to conduct HOMO and LUMO analysis and molecular electrostatic potential maps were used to determine the active sites of microbiologically active form of radezolid enantiomer. The relationship between results of ab initio calculations and knowledge about chemical-biological properties of S-radezolid and other oxazolidinone derivatives are also discussed.

Vibrational spectroscopy of water in hydrated lipid multi-bilayers. I. Infrared spectra and ultrafast pump-probe observables.

PubMed

Gruenbaum, S M; Skinner, J L

2011-08-21

The vibrational spectroscopy of hydration water in dilauroylphosphatidylcholine lipid multi-bilayers is investigated using molecular dynamics simulations and a mixed quantum/classical model for the OD stretch spectroscopy of dilute HDO in H(2)O. FTIR absorption spectra, and isotropic and anisotropic pump-probe decay curves have been measured experimentally as a function of the hydration level of the lipid multi-bilayer, and our goal is to make connection with these experiments. To this end, we use third-order response functions, which allow us to include non-Gaussian frequency fluctuations, non-Condon effects, molecular rotations, and a fluctuating vibrational lifetime, all of which we believe are important for this system. We calculate the response functions using existing transition frequency and dipole maps. From the experiments it appears that there are two distinct vibrational lifetimes corresponding to HDO molecules in different molecular environments. In order to obtain these lifetimes, we consider a simple two-population model for hydration water hydrogen bonds. Assuming a different lifetime for each population, we then calculate the isotropic pump-probe decay, fitting to experiment to obtain the two lifetimes for each hydration level. With these lifetimes in hand, we then calculate FTIR spectra and pump-probe anisotropy decay as a function of hydration. This approach, therefore, permits a consistent calculation of all observables within a unified computational scheme. Our theoretical results are all in qualitative agreement with experiment. The vibrational lifetime of lipid-associated OD groups is found to be systematically shorter than that of the water-associated population, and the lifetimes of each population increase with decreasing hydration, in agreement with previous analysis. Our theoretical FTIR absorption spectra successfully reproduce the experimentally observed red-shift with decreasing lipid hydration, and we confirm a previous interpretation that this shift results from the hydrogen bonding of water to the lipid phosphate group. From the pump-probe anisotropy decay, we confirm that the reorientational motions of water molecules slow significantly as hydration decreases, with water bound in the lipid carbonyl region undergoing the slowest rotations. © 2011 American Institute of Physics

Vibrational spectroscopy of water in hydrated lipid multi-bilayers. I. Infrared spectra and ultrafast pump-probe observables

PubMed Central

Gruenbaum, S. M.; Skinner, J. L.

2011-01-01

The vibrational spectroscopy of hydration water in dilauroylphosphatidylcholine lipid multi-bilayers is investigated using molecular dynamics simulations and a mixed quantum∕classical model for the OD stretch spectroscopy of dilute HDO in H2O. FTIR absorption spectra, and isotropic and anisotropic pump-probe decay curves have been measured experimentally as a function of the hydration level of the lipid multi-bilayer, and our goal is to make connection with these experiments. To this end, we use third-order response functions, which allow us to include non-Gaussian frequency fluctuations, non-Condon effects, molecular rotations, and a fluctuating vibrational lifetime, all of which we believe are important for this system. We calculate the response functions using existing transition frequency and dipole maps. From the experiments it appears that there are two distinct vibrational lifetimes corresponding to HDO molecules in different molecular environments. In order to obtain these lifetimes, we consider a simple two-population model for hydration water hydrogen bonds. Assuming a different lifetime for each population, we then calculate the isotropic pump-probe decay, fitting to experiment to obtain the two lifetimes for each hydration level. With these lifetimes in hand, we then calculate FTIR spectra and pump-probe anisotropy decay as a function of hydration. This approach, therefore, permits a consistent calculation of all observables within a unified computational scheme. Our theoretical results are all in qualitative agreement with experiment. The vibrational lifetime of lipid-associated OD groups is found to be systematically shorter than that of the water-associated population, and the lifetimes of each population increase with decreasing hydration, in agreement with previous analysis. Our theoretical FTIR absorption spectra successfully reproduce the experimentally observed red-shift with decreasing lipid hydration, and we confirm a previous interpretation that this shift results from the hydrogen bonding of water to the lipid phosphate group. From the pump-probe anisotropy decay, we confirm that the reorientational motions of water molecules slow significantly as hydration decreases, with water bound in the lipid carbonyl region undergoing the slowest rotations. PMID:21861584

Preliminary results of determination of chemical changes on Lingzhi or Reishi medicinal mushroom, Ganoderma lucidum (W.Curt.:Fr.)P. Karst. (higher Basidiomycetes) carried by Shenzhou I spaceship with FTIR and 2D-IR correlation spectroscopy.

PubMed

Choong, Yew Keong; Chen, Xiangdong; Jamal, Jamia Azdina; Wang, Qiuying; Lan, Jin

2012-01-01

Spaceflight represents a complex environmental condition. Space mutagenesis breeding has achieved marked results over the years. The objective of this study is to determine the chemical changes in medicinal mushroom Ganoderma lucidum cultivated after spaceflight in 1999. Fourier transform infrared (FTIR) and two-dimensional infrared (2DIR) correlation spectroscopy were used in analysis. The sample Sx and its control Cx showed the least dissimilarities in one-dimensional FTIR spectra, but absorbance of Sx is twice as high as Cx. Sx presented a clear peak at 1648 cm in 2nd derivative spectra, which could not be detected in the Cx. The 2DIR spectra showed the intensity of Sx in the range 1800-1400 cm-1 for protein is higher than the control. The sample Sx produced some carbohydrate peaks in the area of 889 cm-1 compared with the Cx. The spaceflight set up an extreme condition and caused changes of chemical properties in G. lucidum strain.

Structural properties and FTIR-Raman spectra of the anti-hypertensive clonidine hydrochloride agent and their dimeric species

NASA Astrophysics Data System (ADS)

Romano, Elida; Davies, Lilian; Brandán, Silvia Antonia

2017-04-01

The structural and vibrational properties of the α-adrenergic agonist clonidine hydrochloride agent and their anionic and dimeric species were studied combining the experimental FT-IR and Raman spectra in solid phase with ab-initio calculations based on the density functional theory (DFT). All the calculations were performed by using the hybrid B3LYP with the 6-31G* and 6-311++G** basis sets. The structural properties for those species were studied employing the Natural Bond Orbital (NBO), Atoms in Molecules theory (AIM) and frontier orbitals calculations. The complete assignments of the FTIR and Raman spectra were performed combining the DFT calculations with the Pulay's Scaled Quantum Mechanics Force Field (SQMFF) methodology. Very good concordances between the theoretical and experimental spectra were found. In addition, the force constants for those three species were computed and compared with the values reported for similar antihypertensive agents. The ionic nature of the H→Cl bond and the high value of the LP(1)N4 → LP*(1)H18 charge transfer could explain the high reactivity of clonidine hydrochloride in relation to other antihypertensive agent and the strong shifthing of the band assigned to the Nsbnd H stretching mode linked to the Hsbnd Cl bond toward lower wavenumbers.

Detection of starch adulteration in onion powder by FT-NIR and FT-IR spectroscopy

USDA-ARS?s Scientific Manuscript database

Adulteration of onion powder with cornstarch was identified by Fourier transform near-infrared (FT-NIR) and Fourier transform infrared (FT-IR) spectroscopy. The reflectance spectra of 180 pure and adulterated samples (1–35 wt% starch) were collected and preprocessed to generate calibration and predi...

Extraction of agar from Gelidium sesquipedale (Rhodopyta) and surface characterization of agar based films.

PubMed

Guerrero, P; Etxabide, A; Leceta, I; Peñalba, M; de la Caba, K

2014-01-01

The chemical structure of the agar obtained from Gelidium sesquipedale (Rhodophyta) has been determined by (13)C nuclear magnetic resonance ((13)C NMR) and Fourier transform infrared spectroscopy (FTIR). Agar (AG) films with different amounts of soy protein isolate (SPI) were prepared using a thermo-moulding method, and transparent and hydrophobic films were obtained and characterized. FTIR analysis provided a detailed description of the binding groups present in the films, such as carboxylic, hydroxyl and sulfonate groups, while the surface composition was examined using X-ray photoelectron spectroscopy (XPS). The changes observed by FTIR and XPS spectra suggested interactions between functional groups of agar and SPI. This is a novel approach to the characterization of agar-based films and provides knowledge about the compatibility of agar and soy protein for further investigation of the functional properties of biodegradable films based on these biopolymers. Copyright © 2013 Elsevier Ltd. All rights reserved.

Optical study of gamma irradiated sodium metaphosphate glasses containing divalent metal oxide MO (ZnO or CdO)

NASA Astrophysics Data System (ADS)

Nabhan, E.; Abd-Allah, W. M.; Ezz-El-Din, F. M.

Sodium metaphosphate glasses containing divalent metal oxide, ZnO or CdO with composition 50 P2O5 - (50 - x) Na2O - x MO (ZnO, or CdO) where x = 0, 10, 20 (mol%) were prepared by conventional melt method. UV/visible spectroscopy and FTIR spectroscopy are measured before and after exposing to successive gamma irradiation doses (5-80 kGy). The optical absorption spectra results of the samples before irradiation reveal a strong UV absorption band at (∼230 nm) which is related to unavoided iron impurities. The effects of gamma irradiation on the optical spectral properties of the various glasses have been compared. From the optical absorption spectral data, the optical band gap is evaluated. The main structural groups and the influence of both divalent metal oxide and gamma irradiation effect on the structural vibrational groups are realized through IR spectroscopy. The FTIR spectra of γ-irradiated samples are characterized by the stability of the number and position for the main characteristic band of phosphate groups. To better understood the structural changes during γ-irradiation, a deconvolution of FTIR spectra in the range 650-1450 cm-1 is made. The FTIR deconvolution results found evidence that, the changes occurring after gamma irradiation have been related to irradiation induced structural defects and compositional changes.

Analysis of skin oil by FT-IR spectroscopy

NASA Astrophysics Data System (ADS)

Dasarathy, Keshava B.; Chittur, Krishnan K.; Dasarathy, Belur V.

1996-11-01

Secreted skin oil is a complex mixture of lipids, cholesterol, fatty acids, and a large number of other components. Its composition varies among individuals and with changes in physiology. In this paper, the feasibility of obtaining reproducible spectra of skin oils from individuals with a very simple, noninvasive technique is reported. Using pattern recognition algorithms, spectra could be classified on the basis of ethnicity and gender. Differences in spectra between individuals were larger than those between replicate samples taken from the same individual. While there are easier techniques for gender and ethnic identification, our purpose in this paper is to show that information of some value exists in skin-oil spectra. We believe that this approach could be used for such practical discrimination problems such as the determination of high and low cholesterol levels if confirmatory information for training such classifiers were available.

Comparing dried and liquid blood serum samples of depressed patients: An analysis by Raman and infrared spectroscopy methods.

PubMed

Depciuch, J; Parlinska-Wojtan, M

2018-02-20

Depression is a serious mental illness. To study the mechanism of depression and search for new, more effective therapies, animal models are often used. Unfortunately, none of the available models reflects all the symptoms of depression. Therefore researchers are looking for new tools to diagnose depression. Unfortunately, the nowadays-available depression diagnosis methods are only psychological tests. However, it is known, that the amount of phospholipids, proteins and lipids decreases during depression. Raman and FTIR (Fourier Transform Infra Red) spectroscopies provide information on the chemical compounds in the measured sample e.g. blood serum. These spectroscopic techniques may thus become reliable and accurate tools for evaluating changes in the amount of phospholipids and proteins in depression disease. In this study differences between dried and liquid blood serum samples of healthy and depressed individuals measured by Raman (range 0-3000cm -1 ) and FTIR (Fourier Transform Infrared) (range 900-3000cm -1 ) spectroscopy were evaluated. The resulting spectra and accurate analysis led to the conclusion that an appropriate measurement of the background and the elimination of peaks from water had the greatest impact on the reliability of the results. Furthermore, after detailed studies of FTIR and Raman spectra of dried and liquid blood serum samples, including a complete analysis of peaks after Kramers-Kröning (KK) transformation, it was found that the sample preparation did not affect the results obtained by Raman spectroscopy. In FTIR measurements only a minimal effect on peak intensity was observed. Copyright © 2017 Elsevier B.V. All rights reserved.

Determination of diosmin in pharmaceutical formulations using Fourier transform infrared spectrophotometry

PubMed Central

Bunaciu, Andrei A.; Udristioiu, Gabriela Elena; Ruţă, Lavinia L.; Fleschin, Şerban; Aboul-Enein, Hassan Y.

2009-01-01

A Fourier transform infrared (FT-IR) spectrometric method was developed for the rapid, direct measurement of diosmin in different pharmaceutical drugs. Conventional KBr-spectra were compared for best determination of active substance in commercial preparations. The Beer–Lambert law and two chemometric approaches, partial least squares (PLS) and principal component regression (PCR+) methods, were tried in data processing. PMID:23960715

Investigation of miscibility of p(3hydroxybutyrate-co-3hydroxyhexanoate) and epoxidized natural rubber blends

NASA Astrophysics Data System (ADS)

Akram, Faridah; Chan, Chin Han; Natarajan, Valliyappan David

2015-08-01

Poly(3-hydroxybutyrate-co-3-hydroxyhexanoate [P(3HB-co-3HHx)] produced by C. necator PHB-4 harboring phaCcs from crude palm kernel oil with 21 mol% of 3-hydroxyhexanoate and epoxidized natural rubber with 25 mol% of epoxy content (ENR-25) were used to study the miscibility of the blends by attenuated total reflection-Fourier transform infrared (ATR-FTIR) and differential scanning calorimetry (DSC). The polymers used were purified and the blends were prepared by solution casting method. Nuclear magnetic resonance (NMR) spectra confirm the purity and molecular structures of P(3HB-co-3HHx) and ENR-25. FTIR spectra for different compositions of P(3HB-co-3HHx) and ENR-25 blends show absorbance change of the absorbance bands but with no significant shifting of the absorbance bands as the P(3HB-co-3HHx) content decreases, which shows that there is no intermolecular interaction between the parent polymer blends. On top of that, there are two Tgs present for the blends and both remain constant for different compositions which corresponds to the Tgs of the parent polymers. This indicates that the blends are immiscible.

FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone

NASA Astrophysics Data System (ADS)

Subramanian, N.; Sundaraganesan, N.; Dereli, Ö.; Türkkan, E.

2011-12-01

The purpose of finding conformer among six different possible conformers of 2,5-di-tert-butyl-hydroquinone (DTBHQ), its equilibrium geometry and harmonic wavenumbers were calculated by the B3LYP/6-31G(d,p) method. The infrared and Raman spectra of DTBHQ were recorded in the region 400-4000 cm -1 and 50-3500 cm -1, respectively. In addition, the IR spectra in CCl 4 at various concentrations of DTBHQ are also recorded. The computed vibrational wavenumbers were compared with the IR and Raman experimental data. Computational calculations at B3LYP level with two different basis sets 6-31G(d,p) and 6-311++G(d,p) are also employed in the study of the possible conformer of DTBHQ. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA 4 program. The general agreement between the observed and calculated frequencies was established.

Rapid analysis of microbial systems using vibrational spectroscopy and supervised learning methods: application to the discrimination between methicillin-resistant and methicillin-susceptible Staphy

NASA Astrophysics Data System (ADS)

Goodacre, Royston; Rooney, Paul J.; Kell, Douglas B.

1998-04-01

FTIR spectra were obtained from 15 methicillin-resistant and 22 methicillin-susceptible Staphylococcus aureus strains using our DRASTIC approach. Cluster analysis showed that the major source of variation between the IR spectra was not due to their resistance or susceptibility to methicillin; indeed early studies suing pyrolysis mass spectrometry had shown that this unsupervised analysis gave information on the phage group of the bacteria. By contrast, artificial neural networks, based on a supervised learning, could be trained to recognize those aspects of the IR spectra which differentiated methicillin-resistant from methicillin- susceptible strains. These results give the first demonstration that the combination of FTIR with neural networks can provide a very rapid and accurate antibiotic susceptibility testing technique.

High-resolution absorption measurements of NH3 at high temperatures: 2100-5500 cm-1

NASA Astrophysics Data System (ADS)

Barton, Emma J.; Yurchenko, Sergei N.; Tennyson, Jonathan; Clausen, Sønnik; Fateev, Alexander

2017-03-01

High-resolution absorption spectra of NH3 in the region 2100-5500 cm-1 at 1027 °C and approximately atmospheric pressure (1045±3 mbar) are measured. An NH3 concentration of 10% in volume fraction is used in the measurements. Spectra are recorded in a high-temperature gas-flow cell using a Fourier Transform Infrared (FTIR) spectrometer at a nominal resolution of 0.09 cm-1. The spectra are analysed by comparison to a variational line list, BYTe, and experimental energy levels determined using the MARVEL procedure. 2308 lines have been assigned to 45 different bands, of which 1755 and 15 have been assigned or observed for the first time in this work.

FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule

NASA Astrophysics Data System (ADS)

Muthu, S.; Elamurugu Porchelvi, E.

2013-11-01

The Fourier Transform Infrared (FT-IR) and FT-Raman of N,N-diethyl-4-methylpiperazine-1-carboxamide (NND4MC) have been recorded and analyzed. The structure of the compound was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d,p) and 6-311G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies (E2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using Density Functional Theory (DFT/B3LYP) with 6-31G(d,p) and 6-311G(d,p) basis sets. The calculated results also show that the NND4MC molecule may have microscopy nonlinear optical (NLO) behavior with non zero values. Mulliken atomic charges of NND4MC were calculated. The 13C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. The UV-Vis spectrum of the compound was recorded. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT methods. A study on the electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) were also performed.

EPR and IR spectral investigations on some leafy vegetables of Indian origin

NASA Astrophysics Data System (ADS)

Prasuna, C. P. Lakshmi; Chakradhar, R. P. S.; Rao, J. L.; Gopal, N. O.

2009-09-01

EPR spectral investigations have been carried out on four edible leafy vegetables of India, which are used as dietary component in day to day life. In Rumex vesicarius leaf sample, EPR spectral investigations at different temperatures indicate the presence of anti-ferromagnetically coupled Mn(IV)-Mn(IV) complexes. EPR spectra of Trigonella foenum graecum show the presence of Mn ions in multivalent state and Fe 3+ ions in rhombic symmetry. EPR spectra of Basella rubra indicate the presence of Mn(IV)-O-Mn(IV) type complexes. The EPR spectra of Basella rubra have been studied at different temperatures. It is found that the spin population for the resonance signal at g = 2.06 obeys the Boltzmann distribution law. The EPR spectra of Moringa oliefera leaves show the presence of Mn 2+ ions. Radiation induced changes in free radical of this sample have also been studied. The FT-IR spectra of Basella rubra and Moringa oliefera leaves show the evidences for the protein matrix bands and those corresponding to carboxylic C dbnd O bonds.

Distribution of phospholipid based formulations in the skin investigated by combined ATR-FTIR and tape stripping experiments.

PubMed

Wolf, Martin; Halper, Maria; Pribyl, Raffaela; Baurecht, Dieter; Valenta, Claudia

2017-03-15

The spatial distribution of exogenous substances in the stratum corneum (SC) could have an influence on their skin irritation potential. In this study it was possible to monitor the distribution of phospholipids with their phosphatidylcholine scaffold on porcine ear skin by combining tape stripping and in vitro ATR-FTIR spectroscopy. Significant vibrational modes in the spectra could be successfully assigned to the functional groups of the molecules. Thus it was possible to track the phospholipids without the need of their deuterated form by calculating difference spectra from the treated - untreated skin samples. The correlation between four characteristic bands (R 2 ≥0.9909) revealed the excellent suitability of this semi-quantitative method for deep profiling analysis. The penetration capabilities of aqueous suspensions of the different phospholipid compositions as well as two monoacyl-phosphatidylcholine based liposome formulations were investigated using this method. Nevertheless, differences in the distribution of the investigated phospholipid species, having different amounts of monoacyl-phosphatidylcholine, could not be found. It could be clearly shown that the deepest skin penetration was seen in the irritating anionic SDS (sodium dodecyl sulfate) out of the aqueous solution. The aqueous suspensions based on different phospholipid surfactants showed the same range of penetration depth (10-15% of SC), whereas the smallest skin penetration depth was observed after the application of liposomal formulations. Copyright © 2017 Elsevier B.V. All rights reserved.

Raman and FTIR spectroscopy of methane in olivine

NASA Astrophysics Data System (ADS)

Smith, A.; Oze, C.; Rossman, G. R.; Celestian, A. J.

2017-12-01

Olivine has been proposed to be a direct source of methane (CH4) in serpentinization systems and experiments. Here, Raman and Fourier Transform Infrared (FTIR) spectroscopy were used to verify the presence and abundance of CH4 in olivine samples from nine localities, including the San Carlos olivine. Raman analyses did not identify any methane in the olivine samples. As olivine is orthorhombic, three polarized FTIR spectra were obtained for the olivine samples. No methane was detected in any of the olivine samples using FTIR. Overall, olivine investigated in this study does not appear to be a primary source of methane.

Infrared spectroscopy reveals both qualitative and quantitative differences in equine subchondral bone during maturation

NASA Astrophysics Data System (ADS)

Kobrina, Yevgeniya; Isaksson, Hanna; Sinisaari, Miikka; Rieppo, Lassi; Brama, Pieter A.; van Weeren, René; Helminen, Heikki J.; Jurvelin, Jukka S.; Saarakkala, Simo

2010-11-01

The collagen phase in bone is known to undergo major changes during growth and maturation. The objective of this study is to clarify whether Fourier transform infrared (FTIR) microspectroscopy, coupled with cluster analysis, can detect quantitative and qualitative changes in the collagen matrix of subchondral bone in horses during maturation and growth. Equine subchondral bone samples (n = 29) from the proximal joint surface of the first phalanx are prepared from two sites subjected to different loading conditions. Three age groups are studied: newborn (0 days old), immature (5 to 11 months old), and adult (6 to 10 years old) horses. Spatial collagen content and collagen cross-link ratio are quantified from the spectra. Additionally, normalized second derivative spectra of samples are clustered using the k-means clustering algorithm. In quantitative analysis, collagen content in the subchondral bone increases rapidly between the newborn and immature horses. The collagen cross-link ratio increases significantly with age. In qualitative analysis, clustering is able to separate newborn and adult samples into two different groups. The immature samples display some nonhomogeneity. In conclusion, this is the first study showing that FTIR spectral imaging combined with clustering techniques can detect quantitative and qualitative changes in the collagen matrix of subchondral bone during growth and maturation.

Identification of the traditional Tibetan medicine "Shaji" and their different extracts through tri-step infrared spectroscopy

NASA Astrophysics Data System (ADS)

Liu, Yue; Li, Jingyi; Fan, Gang; Sun, Suqin; Zhang, Yuxin; Zhang, Yi; Tu, Ya

2016-11-01

Hippophae rhamnoides subsp. sinensis Rousi, Hippophae gyantsensis (Rousi) Y. S. Lian, Hippophae neurocarpa S. W. Liu & T. N. He and Hippophae tibetana Schlechtendal are typically used under one name "Shaji", to treat cardiovascular diseases and lung disorders in Tibetan medicine (TM). A complete set of infrared (IR) macro-fingerprints of these four Hippophae species should be characterized and compared simply, accurately, and in detail for identification. In the present study, tri-step IR spectroscopy, which included Fourier transform IR (FT-IR) spectroscopy, second derivative IR (SD-IR) spectroscopy and two-dimensional correlation IR (2D-IR) spectroscopy, was employed to discriminate the four Hippophae species and their corresponding extracts using different solvents. The relevant spectra exhibited the holistic chemical compositions and variations. Flavonoids, fatty acids and sugars were found to be the main chemical components. Characteristic peak positions, intensities and shapes derived from FT-IR, SD-IR and 2D-IR spectra provided valuable information for sample discrimination. Principal component analysis (PCA) of spectral differences was performed to illustrate the objective identification. Results showed that the species and their extracts can be clearly distinguished. Thus, a quick, precise and effective tri-step IR spectroscopy combined with PCA can be applied to identify and discriminate medicinal materials and their extracts in TM research.

Micro FT-IR Characterization Of Human Lung Tumor Cells

NASA Astrophysics Data System (ADS)

Benedetti, Enzo; Teodori, L.; Vergamini, Piergiorgio; Trinca, M. L.; Mauro, F.; Salvati, F.; Spremolla, Giuliano

1989-12-01

FT-IR spectroscopy has opened up a new approach to the analytical study of cell transformation. Investigations carried out in normal and leukemic lymphocytes have evidenced an increase in DNA with respect to proteic components in neoplastic cells.(1) The evaluation of the ratio of the integrated areas(A) of the bands at 1080 cm-1 (mainly DNA) and at 1540 cm-1 (proteic components) has allowed us to establish a parameter which indicates, for values above 1.5, the neoplastic nature of cells. Recently, this approach has been applied to the study of human lung tumor cells. Several monocellular suspension procedures of the tissue fragment (mechanical and/or chemical) were tested to obtain reproducible and reliable spectra able to differentiate clearly between normal and patological cells. Chemical treatment (EDTA, Pepsin, Collagenase, etc.) produced additional bands in the spectra of the cells causing distortion of the profiles of some absorptions, and as a result, mechanical treatment was preferred. The normal and neoplastic cells homogeneously distributed by cytospin preparation on BaF2 windows were examined by means of FT-IR microscopy. An examination of several microareas of each sample yielded reproducible spectra, with values of the A 1080 cm-1 / A 1540 cm-1 parameter within a very narrow range for each sample, even if certain differences still remained among the different cases, in good agreement with the results obtained for leukemic cells.(1) The value of this parameter was found to be lower for cells isolated from the normal area of lung, than in the case of those corresponding to the tumoral area, meaning that an increase occurs in DNA with respect to the proteic components. These insights, which provide a basis to obtain indications at the molecular level, can open up new possibilities in clinical practice, in order to obtain diagnosis confirmation, to detect early stages of disease and to offer additional indications in cases of dubious interpretation.

Characterization of process-induced damage in Cu/low-k interconnect structure by microscopic infrared spectroscopy with polarized infrared light

DOE Office of Scientific and Technical Information (OSTI.GOV)

Seki, Hirofumi, E-mail: Hirofumi-Seki@trc.toray.co.jp; Hashimoto, Hideki; Ozaki, Yukihiro

Microscopic Fourier-transform infrared (FT-IR) spectra are measured for a Cu/low-k interconnect structure using polarized IR light for different widths of low-k spaces and Cu lines, and for different heights of Cu lines, on Si substrates. Although the widths of the Cu line and the low-k space are 70 nm each, considerably smaller than the wavelength of the IR light, the FT-IR spectra of the low-k film were obtained for the Cu/low-k interconnect structure. A suitable method was established for measuring the process-induced damage in a low-k film that was not detected by the TEM-EELS (Transmission Electron Microscope-Electron Energy-Loss Spectroscopy) using microscopicmore » IR polarized light. Based on the IR results, it was presumed that the FT-IR spectra mainly reflect the structural changes in the sidewalls of the low-k films for Cu/low-k interconnect structures, and the mechanism of generating process-induced damage involves the generation of Si-OH groups in the low-k film when the Si-CH{sub 3} bonds break during the fabrication processes. The Si-OH groups attract moisture and the OH peak intensity increases. It was concluded that the increase in the OH groups in the low-k film is a sensitive indicator of low-k damage. We achieved the characterization of the process-induced damage that was not detected by the TEM-EELS and speculated that the proposed method is applicable to interconnects with line and space widths of 70 nm/70 nm and on shorter scales of leading edge devices. The location of process-induced damage and its mechanism for the Cu/low-k interconnect structure were revealed via the measurement method.« less

Thermal Annealing Effect on Optical Properties of Binary TiO₂-SiO₂ Sol-Gel Coatings.

PubMed

Wang, Xiaodong; Wu, Guangming; Zhou, Bin; Shen, Jun

2012-12-24

TiO₂-SiO₂ binary coatings were deposited by a sol-gel dip-coating method using tetrabutyl titanate and tetraethyl orthosilicate as precursors. The structure and chemical composition of the coatings annealed at different temperatures were analyzed by Raman spectroscopy and Fourier Transform Infrared (FTIR) spectroscopy. The refractive indices of the coatings were calculated from the measured transmittance and reflectance spectra. An increase in refractive index with the high temperature thermal annealing process was observed. The Raman and FTIR results indicate that the refractive index variation is due to changes in the removal of the organic component, phase separation and the crystal structure of the binary coatings.

Differentiation and quality estimation of Cordyceps with infrared spectroscopy

NASA Astrophysics Data System (ADS)

Yang, Ping; Song, Ping; Sun, Su-Qin; Zhou, Qun; Feng, Shu; Tao, Jia-Xun

2009-11-01

Heretofore, a scientific and systemic method for differentiation and quality estimation of a well-known Chinese traditional medicine, 'Cordyceps', has not been established in modern market. In this paper, Fourier-transform infrared spectroscopy (FTIR) and two-dimensional correlation infrared spectroscopy (2D-IR) are employed to propose a method for analysis of Cordyceps. It has presented that IR spectra of real Cordyceps of different origins and counterfeits have their own macroscopic fingerprints, with discriminated shapes, positions and intensities. Their secondary derivative spectra can amplify the differences and confirm the potentially characteristic IR absorption bands 1400-1700 cm -1 to be investigated in 2D-IR. Many characteristic fingerprints are discovered in 2D-IR spectra in the range of 1400-1700 cm -1 and hetero 2D spectra of 670-780 cm -1 × 1400-1700 cm -1. The different fingerprints display different chemical constitutes. Through the three steps, different Cordyceps and their counterfeits can be discriminated effectively and their qualities distinctly display. Successful analysis of eight Cordyceps capsule products has proved the practicability of the method, which can also be applied to the quality estimation of other Chinese traditional medicines.

Two-dimensional correlation infrared spectroscopy applied to analyzing and identifying the extracts of Baeckea frutescens medicinal materials.

PubMed

Adib, Adiana Mohamed; Jamaludin, Fadzureena; Kiong, Ling Sui; Hashim, Nuziah; Abdullah, Zunoliza

2014-08-05

Baeckea frutescens or locally known as Cucur atap is used as antibacterial, antidysentery, antipyretic and diuretic agent. In Malaysia and Indonesia, they are used as an ingredient of the traditional medicine given to mothers during confinement. A three-steps infra-red (IR) macro-fingerprinting method combining conventional IR spectra, and the secondary derivative spectra with two dimensional infrared correlation spectroscopy (2D-IR) have been proved to be effective methods to examine a complicated mixture such as herbal medicines. This study investigated the feasibility of employing multi-steps IR spectroscopy in order to study the main constituents of B. frutescens and its different extracts (extracted by chloroform, ethyl acetate, methanol and aqueous in turn). The findings indicated that FT-IR and 2D-IR can provide many holistic variation rules of chemical constituents. The structural information of the samples indicated that B. frutescens and its extracts contain a large amount of flavonoids, since some characteristic absorption peaks of flavonoids, such as ∼1600cm(-1), ∼1500cm(-1), ∼1450cm(-1), and ∼1270cm(-1) can be observed. The macroscopical fingerprint characters of FT-IR and 2D-IR spectra can not only provide the information of main chemical constituents in medicinal materials and their different extracts, but also compare the components differences among the similar samples. In conclusion, the multi-steps IR macro-fingerprint method is rapid, effective, visual and accurate for pharmaceutical research. Copyright © 2014 Elsevier B.V. All rights reserved.

Pharmacokinetics Evaluation of Carbon Nanotubes Using FTIR Analysis and Histological Analysis.

PubMed

Gherman, Claudia; Tudor, Matea Cristian; Constantin, Bele; Flaviu, Tabaran; Stefan, Razvan; Maria, Bindea; Chira, Sergiu; Braicu, Cornelia; Pop, Laura; Petric, Roxana Cojocneanu; Berindan-Neagoe, Ioana

2015-04-01

Carbon nanotubes (CNTs) are biologically non-toxic and long-circulating nanostructures that have special physical properties. This study was focused on developing alternative methods that track carbon nanotubes, like FR-IR to classical tissue histological procedure. FT-IR absorption spectra were used to confirm the carboxylation of carbon nanotubes and to evaluate the presence of carbon nanotubes from bulk spleen samples and histologically prepared samples (control spleen and spleen with SWCNT-COOH). FT-IR spectrum of spleen sample from animals injected with CNTs shows major spectral differences consisting in infrared bands located at ~1173 cm(-1), ~ 1410 cm(-1); ~1658 cm(-1), ~1737 cm(-1) and around 1720 cm(-1) respectively. In terms of localization of carbon nanotubes, selective accumulation of marginal zone macrophages and splenic red pulp is observed for all treated groups, indicating the presence of carbon nanotubes even at 3, 4 and 7 days after treatment. In summary, we believe that histological evaluation and FT-IR can provide more characteristic information about the pharmacokinetcis and the clearance of carbon nanotubes.

Cross-validation of IASI/MetOp derived tropospheric δD with TES and ground-based FTIR observations

NASA Astrophysics Data System (ADS)

Lacour, J.-L.; Clarisse, L.; Worden, J.; Schneider, M.; Barthlott, S.; Hase, F.; Risi, C.; Clerbaux, C.; Hurtmans, D.; Coheur, P.-F.

2015-03-01

The Infrared Atmospheric Sounding Interferometer (IASI) flying onboard MetOpA and MetOpB is able to capture fine isotopic variations of the HDO to H2O ratio (δD) in the troposphere. Such observations at the high spatio-temporal resolution of the sounder are of great interest to improve our understanding of the mechanisms controlling humidity in the troposphere. In this study we aim to empirically assess the validity of our error estimation previously evaluated theoretically. To achieve this, we compare IASI δD retrieved profiles with other available profiles of δD, from the TES infrared sounder onboard AURA and from three ground-based FTIR stations produced within the MUSICA project: the NDACC (Network for the Detection of Atmospheric Composition Change) sites Kiruna and Izaña, and the TCCON site Karlsruhe, which in addition to near-infrared TCCON spectra also records mid-infrared spectra. We describe the achievable level of agreement between the different retrievals and show that these theoretical errors are in good agreement with empirical differences. The comparisons are made at different locations from tropical to Arctic latitudes, above sea and above land. Generally IASI and TES are similarly sensitive to δD in the free troposphere which allows one to compare their measurements directly. At tropical latitudes where IASI's sensitivity is lower than that of TES, we show that the agreement improves when taking into account the sensitivity of IASI in the TES retrieval. For the comparison IASI-FTIR only direct comparisons are performed because the sensitivity profiles of the two observing systems do not allow to take into account their differences of sensitivity. We identify a quasi negligible bias in the free troposphere (-3‰) between IASI retrieved δD with the TES, which are bias corrected, but important with the ground-based FTIR reaching -47‰. We also suggest that model-satellite observation comparisons could be optimized with IASI thanks to its high spatial and temporal sampling.

Spectroscopic characterization of biological agents using FTIR, normal Raman and surface-enhanced Raman spectroscopies

NASA Astrophysics Data System (ADS)

Luna-Pineda, Tatiana; Soto-Feliciano, Kristina; De La Cruz-Montoya, Edwin; Pacheco Londoño, Leonardo C.; Ríos-Velázquez, Carlos; Hernández-Rivera, Samuel P.

2007-04-01

FTIR, Raman spectroscopy and Surface Enhanced Raman Scattering (SERS) requires a minimum of sample allows fast identification of microorganisms. The use of this technique for characterizing the spectroscopic signatures of these agents and their stimulants has recently gained considerable attention due to the fact that these techniques can be easily adapted for standoff detection from considerable distances. The techniques also show high sensitivity and selectivity and offer near real time detection duty cycles. This research focuses in laying the grounds for the spectroscopic differentiation of Staphylococcus spp., Pseudomonas spp., Bacillus spp., Salmonella spp., Enterobacter aerogenes, Proteus mirabilis, Klebsiella pneumoniae, and E. coli, together with identification of their subspecies. In order to achieve the proponed objective, protocols to handle, cultivate and analyze the strains have been developed. Spectroscopic similarities and marked differences have been found for Spontaneous or Normal Raman spectra and for SERS using silver nanoparticles have been found. The use of principal component analysis (PCA), discriminate factor analysis (DFA) and a cluster analysis were used to evaluate the efficacy of identifying potential threat bacterial from their spectra collected on single bacteria. The DFA from the bacteria Raman spectra show a little discrimination between the diverse bacterial species however the results obtained from the SERS demonstrate to be high discrimination technique. The spectroscopic study will be extended to examine the spores produced by selected strains since these are more prone to be used as Biological Warfare Agents due to their increased mobility and possibility of airborne transport. Micro infrared spectroscopy as well as fiber coupled FTIR will also be used as possible sensors of target compounds.

Analysis of spectral identifier of fatty acid functional group of packaging frying oil and bulk frying oil with the effect of repeated heating using FTIR (Fourier Transform InfraRed) spectroscopy

NASA Astrophysics Data System (ADS)

Putri, Vinda Dwi Dini; Nasution, Aulia M. T.

2016-11-01

Frying oil is a cooking medium that is commonly used in Indonesia. Frying process can lead changes in the properties of frying oil. Heating oil with high temperature and many repetition will cause degradation in oil and may cause health problems, such as cholesterol, induces heart disease, and cancer. Degradation of the frying oil can be determined based on changes in the cluster function of fatty acids due to the heating influence. Therefore, it is necessary to test the frying oil under treatments with variety of time heating using a spectrometer Fourier Transform Infrared (FTIR). Spectra from FTIR was processed using derivative spectroscopy method to clearly see the difference in the measured spectra. Range spectra of interest is at wavelength of 13,500 to 14,200 nm i.e. indicating the double bond of carbon in molecule HC = CH. The analysis was performed by calculating the area of the spectral curve from the respected 2nd order derivative. Result show that the absorbance of packaging frying oil is higher than the bulk frying oil. In addition, heating of frying oil can decrease the area of respected 2nd order derivative. Packaging frying oil heating on 30 minutes which has the area of spectral curve of 0.904217 decrease become 0.881394 after 3 times heating. While the bulk frying oil heating 30 minutes, in the first heating which has area of spectral curve of 0.916089 decrease become 0.865379 after 3 times heating. The decline in the area of the curve occurs due to breakdown of the double bond of carbon in the molecule HC = CH that caused by heating at high temperatures and repeated heating.

Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation and NLO, HOMO-LUMO, NBO analysis of organic 2,4,5-trichloroaniline.

PubMed

Govindarajan, M; Karabacak, M; Periandy, S; Tanuja, D

2012-11-01

In this work, the experimental and theoretical study on the molecular structure and vibrational spectra of 2,4,5-trichloroaniline (C(6)H(4)NCl(3), abbreviated as 2,4,5-TClA) were studied. The FT-IR and FT-Raman spectra were recorded. The molecular geometry and vibrational frequencies in the ground state were calculated by using the Hartree-Fock (HF) and density functional theory (DFT) methods (B3LYP) with 6-311++G(d,p) basis set. Comparison of the observed fundamental vibrational frequencies of 2,4,5-TClA with calculated results by HF and DFT indicates that B3LYP is superior to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. A study on the electronic properties, such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. Besides, molecular electrostatic potential (MEP) and thermodynamic properties were performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule were computed using ab initio quantum mechanical calculations. The calculated results also show that the 2,4,5-TClA molecule may have microscopic nonlinear optical (NLO) behavior with non-zero values. Mulliken atomic charges of 2,4,5-TClA was calculated and compared with aniline and chlorobenzene molecules. The (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. Copyright © 2012 Elsevier B.V. All rights reserved.

FT-IR, FT-Raman, UV spectra and DFT calculations on monomeric and dimeric structure of 2-amino-5-bromobenzoic acid.

PubMed

Karabacak, Mehmet; Cinar, Mehmet

2012-02-01

In this work, the molecular conformation, vibrational and electronic transition analysis of 2-amino-5-bromobenzoic acid (2A5BrBA) were presented for the ground state using experimental techniques (FT-IR, FT-Raman and UV) and density functional theory (DFT) employing B3LYP exchange correlation with the 6-311++G(d,p) basis set. FT-IR and FT-Raman spectra were recorded in the regions of 400-4000 cm(-1) and 50-4000 cm(-1), respectively. There are four conformers, C1, C2, C3 and C4 for this molecule. The geometrical parameters, energies and wavenumbers have been obtained for all four conformers. The computational results diagnose the most stable conformer of 2A5BrBA as the C1 form. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Raman activities calculated by DFT method have been converted to the corresponding Raman intensities using Raman scattering theory. The UV spectra of investigated compound were recorded in the region of 200-400 nm for ethanol and water solutions. The electronic properties were evaluated with help of time-dependent DFT (TD-DFT) theoretically and results were compared with experimental observations. The thermodynamic properties of the studied compound at different temperatures were calculated, revealing the correlations between standard heat capacity, standard entropy, standard enthalpy changes and temperatures. The observed and the calculated geometric parameters, vibrational wavenumbers and electronic transitions were compared with observed data and found to be in good agreement. Copyright © 2011 Elsevier B.V. All rights reserved.

Organic geochemistry of resins from modern Agathis australis and Eocene resins from New Zealand: Diagenetic and taxonomic implications

USGS Publications Warehouse

Lyons, P.C.; Mastalerz, Maria; Orem, W.H.

2009-01-01

A maturation series of resins and fossil resins from New Zealand, ranging in age from Modern to Eocene and ranging from uncoalified to high volatile C bituminous coal, were analyzed by elemental, pyrolysis-gas chromatography (Py-GC), Fourier Transform infrared (FTir), and solid-state 13C nuclear magnetic resonance (13C NMR) techniques. For comparison, four resin samples from the Latrobe Valley, Australia, were analyzed. All of the resins and fossil resins of this study show very high H/C atomic ratios, and are characterized by dominant peaks in the 10-60??ppm range of solid-state 13C NMR spectra and prominent bands in the aliphatic stretching region (2800-3000??cm- 1) of FTir spectra, all indicating a highly aliphatic molecular structure. The 13C NMR and FTir data indicate a diterpenoid structure for these resins. There is an abrupt loss of oxygen that occurs at the Lignite A/Subbituminous C stage, which is attributed to a dramatic loss of carboxyl (COOH) from the diterpenoid molecule. This is a new finding in the diagenesis of resins. This important loss in oxygenated functional groups is attributed to a maturation change. Also, there is a progressive loss of exomethylene (CH2) groups with increasing degree of maturation, as shown by both 13C NMR and FTir data. This change has been noted by previous investigators. Exomethylene is absent in the fossil resins from the Eocene high volatile C bituminous coals. This progressive loss is characteristic of Class I resinites. FTir data indicate that the oxygenated functional groups are strong in all the resin samples except the fossil resin from high volatile C bituminous coal. This important change in oxygenated functional groups is attributed to maturation changes. The 13C NMR and FTir data indicate there are minor changes in the Agathis australis resin from the living tree and soil, which suggests that alteration of A. australis resins begins shortly after deposition in the soil for as little as 1000??years. The Morwell and Yallourn fossil resins from brown coal (lignite B) Australia do not have some of the FTir characteristics of the New Zealand resins, which most likely indicates they have a different plant source because different degrees of oxidation and weathering and changes due to fires (i.e., charring) can be ruled out. Our results have implications for studies of the maturation, provenance, and botanical sources of fossil resins and resinites in Eocene and Miocene coals and sediments of New Zealand and Australia. ?? 2009 Elsevier B.V. All rights reserved.

The effect of ethanol concentration on the direct ethanol fuel cell performance and products distribution: A study using a single fuel cell/attenuated total reflectance - Fourier transform infrared spectroscopy

NASA Astrophysics Data System (ADS)

Assumpção, M. H. M. T.; Nandenha, J.; Buzzo, G. S.; Silva, J. C. M.; Spinacé, E. V.; Neto, A. O.; De Souza, R. F. B.

2014-05-01

The effect of ethanol concentration on the direct ethanol fuel cell (DEFC) performance and products distribution were studied in situ using a single fuel cell/ATR-FTIR setup. The experiments were performed at 80 °C using commercial Pt3Sn/C as anodic catalyst and the concentrations of ethanol solution were varied from 0.1 to 2.0 mol L-1. An increase in power density was observed with the increase of ethanol concentration to 1.0 mol L-1, while the band intensities analysis in the FTIR spectra revealed an increase of acetic acid/acetaldehyde ratio with the increase of ethanol concentration. Also, from FTIR spectra results, it could be concluded that the acetic acid production follow parallel mechanisms; that is, it does not require the presence of acetaldehyde as an intermediate.

Experimental and theoretical studies of the structure of tellurate-borate glasses network.

PubMed

Rada, Simona; Culea, Eugen; Neumann, Manfred

2010-08-01

The structural properties of the xTeO(2) x (1-x)B(2)O(3) glasses (x = 0.6; 0.7) were investigated by FT-IR spectroscopy. From the analysis of the FTIR spectra, it is reasonable to assume that by the increasing of boron ions content, the tetrahedral [BO(4)] units are gradually replaced by the trigonal [BO(3)] units. The increase in the number of non-bridging oxygen atoms would decrease the connectivity of the glass network and will yield the depolymerization of the borate chains. The molecular structure and vibrational frequencies of the proposed structural models have been studied by exploring the density functional theory (DFT) calculations. The FTIR spectra of the xTeO(2) x (1-x)B(2)O(3) vitreous systems were compared with the calculated spectrum. This procedure allowed us to assign most of the observed IR bands.

FTIR, FT-Raman, FT-NMR and quantum chemical investigations of 3-acetylcoumarin

NASA Astrophysics Data System (ADS)

Arjunan, V.; Sakiladevi, S.; Marchewka, M. K.; Mohan, S.

2013-05-01

3-Acetylcoumarin (3AC) was synthesised by a Knoevenagel reaction. Conformational analysis using the B3LYP method was also carried out to determine the most stable conformation of the compound. FTIR and FT-Raman spectra of 3AC have been recorded in the range 4000-400 and 4000-100 cm-1, respectively. 1H and 13C NMR spectra have also been recorded. The complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the experimental FTIR and FT-Raman data and quantum mechanical studies. The experimental vibrational frequencies were compared with the wavenumbers obtained theoretically from the DFT-B3LYP/B3PW91 gradient calculations employing the standard 6-31G**, high level 6-311++G** and cc-pVTZ basis sets for optimised geometry of the compound. The frontier molecular orbital energies of the compound are determined by DFT method.

Conformational stability, vibrational spectra, molecular structure, NBO and HOMO-LUMO analysis of 5-nitro-2-furaldehyde oxime based on DFT calculations.

PubMed

Arivazhagan, M; Jeyavijayan, S; Geethapriya, J

2013-03-01

The FTIR and FT-Raman spectra of 5-nitro-2-furaldehyde oxime (NFAO) have been recorded in the regions 4000-400 cm(-1) and 3500-50 cm(-1), respectively. The total energies of different conformations have been obtained from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The computational results identify the most stable conformer of NFAO as the C1 form. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, were calculated by density functional theory (DFT/B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of NFAO is also reported based on total energy distribution (TED). Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. Besides, molecular electrostatic potential (MEP), HOMO and LUMO analysis, and several thermodynamic properties were performed by the DFT method. Mulliken's net charges have been calculated and compared with the natural atomic charges. Ultraviolet-visible spectrum of the title molecule has also been calculated using TD-DFT method. Copyright © 2012 Elsevier B.V. All rights reserved.

Fluoropolymer Films Deposited by Argon Ion-Beam Sputtering of Polytetrafluoroethylene

NASA Technical Reports Server (NTRS)

Golub, Morton A.; Banks, Bruce A.; Kliss, Mark (Technical Monitor)

1998-01-01

The FT-IR, XPS and UV spectra of fluoropolymer films (SPTFE-I) deposited by argon ion-beam sputtering of polytetrafluoroethylene (PTFE) were obtained and compared with prior corresponding spectra of fluoropolymer films (SPTFE-P) deposited by argon rf plasma sputtering of PTFE. Although the F/C ratios for SPTFE-I and -P (1.63 and 1.51) were similar, their structures were quite different in that there was a much higher concentration of CF2 groups in SPTFE-I than in SPTFE-P, ca. 61 and 33% of the total carbon contents, respectively. The FT-IR spectra reflect that difference, that for SPTFE-I showing a distinct doublet at 1210 and 1150 per centimeter while that for SPTFE-P presents a broad, featureless band at ca. 1250 per centimeter. The absorbance of the 1210-per centimeter band in SPTFE-I was proportional to the thickness of the film, in the range of 50-400 nanometers. The SPTFE-I was more transparent in the UV than SPTFE-P at comparable thickness. The mechanism for SPTFE-I formation likely involves "chopping off" of oligomeric segments of PTFE as an accompaniment to "plasma" polymerization of TFE monomer or other fluorocarbon fragments generated in situ from PTFE on impact with energetic Ar ions. Data are presented for SPTFE-I deposits and the associated Ar(+) bombarded PTFE targets where a fresh target was used for each run or a single target was used for a sequence of runs.

Development of acceptance criteria for batches of silane primer for external tank thermal protection system bonding applications

NASA Technical Reports Server (NTRS)

Mikes, F.

1984-01-01

Silane primers for use as thermal protection on external tanks were subjected to various analytic techniques to determine the most effective testing method for silane lot evaluation. The analytic methods included high performance liquid chromatography, gas chromatography, thermogravimetry (TGA), and fourier transform infrared spectroscopy (FTIR). It is suggested that FTIR be used as the method for silane lot evaluation. Chromatograms, TGA profiles, bar graphs showing IR absorbances, and FTIR spectra are presented.

Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) in the discrimination of normal and oral cancer blood plasma

NASA Astrophysics Data System (ADS)

Pachaiappan, Rekha; Prakasarao, Aruna; Singaravelu, Ganesan

2017-02-01

Oral cancer is the most frequent type of cancer that occurs with 75000 to 80000 new cases reported every year in India. The carcinogens from tobacco and related products are the main cause for the oral cancer. ATR-FTIR method is label free, fast and cost-effective diagnostic method would allow for rapid diagnostic results in earlier stages by the minimal chemical changes occur in the biological metabolites available in the blood plasma. The present study reports the use of ATR-FTIR data with advanced statistical model (LDA-ANN) in the diagnosis of oral cancer from normal with better accuracy. The infrared spectra were acquired on ATR-FTIR Jasco spectrophotometer at 4 cm-1 resolution, 30 scans, in the 1800-900 cm-1 spectral range. Each sample had 5 spectra recorded from each blood plasma sample. The spectral data were routed through the multilayer perception of artificial neural network to evaluate for the statistical efficacy. Among the spectral data it was found that amide II (1486 cm-1) and lipid (1526 cm-1) affords about 90 % in the discrimination between groups using LDA. These preliminary results indicate that ATR-FTIR is useful to differentiate normal subject from oral cancer patients using blood plasma.

FT-Raman, FT-IR spectroscopic and DFT studies of hexaphenoxycyclotriphosphazene

NASA Astrophysics Data System (ADS)

Furer, V. L.; Vandyukov, A. E.; Padie, C.; Majoral, J. P.; Caminade, A. M.; Kovalenko, V. I.

2016-07-01

The FTIR and FT Raman measurements of zero Gc0‧ -H and first Gc1‧ -H generations of phosphorus dendrimer built from cyclotriphosphazene core with phenoxy and deuterophenoxy terminal groups have been performed. In order to evaluate how much the frequencies, shift when changing the electronics of the system the FTIR and FT Raman spectra of phosphorus‒containing dendron with five terminal oxybenzaldehyde and one ester function Gci‧ have been also studied. Structural optimization and normal mode analysis were obtained for Gc0‧ -H and Gc0‧ -D by the density functional theory (DFT). It is discovered that dendrimer molecule exists in a stable conformation with six phenoxy terminal groups spaced above and below the flat cyclotriphosphazene core. Optimized geometric bond length and angles obtained by DFT show good agreement with a previously-published X-ray study. The phenoxy terminal groups are characterized by the well-defined line at 993 cm-1 in the experimental Raman spectrum of Gc0‧ -H and by line at 960 cm-1 in the Raman spectrum of Gc0‧ -D. Relying on DFT calculations a complete vibrational assignment is proposed for the studied dendrimers. The frequencies and relative intensity of the bands at 1589, 1487 cm-1 in the IR spectra show marked difference in dependence of the substituents on the aromatic ring.

Anaerobic digestion of solid slaughterhouse waste: study of biological stabilization by Fourier Transform infrared spectroscopy and thermogravimetry combined with mass spectrometry.

PubMed

Cuetos, María José; Gómez, Xiomar; Otero, Marta; Morán, Antonio

2010-07-01

In this paper, Fourier Transform infrared spectroscopy (FTIR) along with thermogravimetric analysis together with mass spectrometry (TG-MS analysis) were employed to study the organic matter transformation attained under anaerobic digestion of slaughterhouse waste and to establish the stability of the digestates obtained when compared with fresh wastes. Digestate samples studied were obtained from successful digestion and failed systems treating slaughterhouse waste and the organic fraction of municipal solid wastes. The FTIR spectra and TG profiles from well stabilized products (from successful digestion systems) showed an increase in the aromaticity degree and the reduction of volatile content and aliphatic structures as stabilization proceeded. On the other hand, the FTIR spectra of non-stable reactors showed a high aliphaticity degree and fat content. When comparing differential thermogravimetry (DTG) profiles of the feed and digestate samples obtained from all successful anaerobic systems, a reduction in the intensity of the low-temperature range (approximately 300 degrees C) peak was observed, while the weight loss experienced at high-temperature (450-550 degrees C) was variable for the different systems. Compared to the original waste, the intensity of the weight loss peak in the high-temperature range decreased in the reactors with higher hydraulic retention time (HRT) whereas its intensity increased and the peak was displaced to higher temperatures for the digesters with lower HRT.

Molecular structure, spectroscopic (FTIR, FT-Raman, 13C and 1H NMR, UV), polarizability and first-order hyperpolarizability, HOMO-LUMO analysis of 2,4-difluoroacetophenone

NASA Astrophysics Data System (ADS)

Jeyavijayan, S.

2015-02-01

The FTIR and FT-Raman spectra of 2,4-difluoroacetophenone (DFAP) have been recorded in the regions 4000-400 cm-1 and 3500-50 cm-1, respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, were calculated by density functional theory (DFT/B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of DFAP is also reported based on total energy distribution (TED). Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The MEP map shows the negative potential sites are on oxygen atom as well as the positive potential sites are around the hydrogen atoms. The UV-Vis spectral analysis of DFAP has also been done which confirms the charge transfer of DFAP. The chemical shifts of H atoms and C atoms were calculated using NMR analysis. Furthermore, the polarizability, the first hyperpolarizability and total dipole moment of the molecule have been calculated.

Infrared Spectra, Index of Refraction, and Optical Constants of Nitrile Ices Relevant to Titan's Atmosphere

NASA Technical Reports Server (NTRS)

Moore, Marla; Ferrante, Robert; Moore, William; Hudson, Reggie

2010-01-01

Spectra and optical constants of nitrite ices known or suspected to be in Titan's atmosphere are presented from 2.5 to 200 microns (4000 to 50 per cm ). These results are relevant to the ongoing modeling of Cassini CIRS observations of Titan's winter pole. Ices studied include: HCN, hydrogen cyanide; C2N2, cyanogen; CH3CN, acetonitrile; C 2H5CN, propionitrile; and HC3N, cyanoacetylene. For each of these molecules we report new measurements of the index of refraction, n, determined in both the amorphous- and crystallinephase at 670 nm. Spectra were measured and optical constants were calculated for each nitrite at a variety of temperatures including 20, 35, 50, 75, 95, and 110 K, in the amorphous- and crystalline-phase. This laboratory effort uses a dedicated FTIR spectrometer to record transmission spectra of thin-film ice samples. Laser interference is used to measure film thickness during condensation onto a transparent cold window attached to the tail section of a closed-cycle helium cryostat. Optical constants, real (n) and imaginary (k) refractive indices, are determined using Kramers-Kronig (K-K) analysis. Our calculation reproduces the complete spectrum, including all interference effects. Index of refraction measurements are made in a separate dedicated FTIR spectrometer where interference deposit fringes are measured using two 670 nm lasers at different angles to the ice substrate. A survey of these new measurements will be presented along with a discussion of their validation, errors, and application to Titan data.

Spectral characteristics of the bentonite loaded with benzyldimethyloctadecylammonium chloride, hexadecyltrimethylammonium bromide and dimethyldioctadecylammonium bromide

NASA Astrophysics Data System (ADS)

Majdan, Marek; Maryuk, Oksana; Gładysz-Płaska, Agnieszka; Pikus, Stanisław; Kwiatkowski, Ryszard

2008-02-01

The spectral characterization, including the FTIR, DRIFT (diffusive reflectance), SWAXS (small and wide angle X-ray scattering) spectra comparison of the sodium bentonite modified by BDMODA-Cl (benzyldimethyloctadecylammonium chloride), HDTMA-Br (hexadecyltrimethylammonium bromide), DDA-Br (dimethyldioctadecylammonium bromide) is presented in the paper. The FTIR spectra show the shift of C-H stretching vibrations: νsym(CH2), νasym(CH2) of surfactants methylene chains toward lower frequencies (from 2855 to 2851 cm -1 for νsym(CH2) and from 2927 to 2918 cm -1 for νansym(CH2) with the surfactant concentration in bentonite phase. The bending vibrations δH-O-H in water molecules change their positions in the direction of higher frequencies (from 1634 to 1647 cm -1) with the surfactant concentration for bentonite-BDMODA and bentonite-DDA contrary to bentonite-HDTMA, where the constant position δH-O-H is explained as the consequence of the lower concentration of the hydrogen bonded water in bentonite-HDTMA phase when compared with the remaining forms of bentonite. The DRIFT spectra reveal dramatic shift of the νSi-O stretching vibration toward higher frequencies upon intercalation of the sodium bentonite with the surfactant cations. The SWAXS spectra and SEM images of the bentonite are the evidence of somewhat different sorption mechanism of DDA-Br when compared with the BDMODA-Cl and HDTMA-Br, including remarkable external surface sorption contribution in the overall sorption.

Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV-vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of benzophenone 2,4-dicarboxylic acid by ab initio HF and density functional method

NASA Astrophysics Data System (ADS)

Chaitanya, K.

2012-02-01

The FT-IR (4000-450 cm -1) and FT-Raman spectra (3500-100 cm -1) of benzophenone 2,4-dicarboxylic acid (2,4-BDA) have been recorded in the condensed state. Density functional theory calculation with B3LYP/6-31G(d,p) basis set have been used to determine ground state molecular geometries (bond lengths and bond angles), harmonic vibrational frequencies, infrared intensities, Raman activities and bonding features of the title compounds. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability ( β0) and related properties ( β, α0 and Δ α) of 2,4-BDA is calculated using HF/6-31G(d,p) method on the finite-field approach. The stability of molecule has been analyzed by using NBO analysis. The calculated first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. The calculated HOMO and LUMO energies show that charge transfer occurs within these molecules. Mulliken population analysis on atomic charges is also calculated. Because of vibrational analyses, the thermodynamic properties of the title compound at different temperatures have been calculated. Finally, the UV-vis spectra and electronic absorption properties were explained and illustrated from the frontier molecular orbitals.

Identification of authentic and adulterated Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation analysis

NASA Astrophysics Data System (ADS)

Qu, Lei; Chen, Jian-bo; Zhou, Qun; Zhang, Gui-jun; Sun, Su-qin; Guo, Yi-zhen

2016-11-01

As a kind of expensive perfume and valuable herb, the commercial Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy and two-dimensional (2D) correlation analysis are employed to establish a simple and quick identification method for the authentic and adulterated ALR. In the conventional infrared spectra, the standard ALR has a strong peak at 1658 cm-1 referring to the conjugated carbonyl of resin, while this peak is absent in the adulterated samples. The position, intensity, and shape of the auto-peaks and cross-peaks of the authentic and adulterated ALR are much different in the synchronous 2D correlation spectra with thermal perturbation. In the range of 1700-1500 cm-1, the standard ALR has four obvious auto-peaks, while the strongest one is at 1659 cm-1. The adulterated sample w-1 has three obvious auto-peaks and the strongest one is at 1647 cm-1. The adulterated sample w-2 has three obvious auto-peaks and the strongest one is at 1519 cm-1. The adulterated sample w-3 has four obvious auto-peaks and the strongest one is at 1690 cm-1. The above auto-peaks confirm that the standard ALR contains a certain content of resin compounds, while the three counterfeits contain little or different resins. The results show the potential of FT-IR spectroscopy and 2D correlation analysis in the simple and quick identification of authentic and adulterated ALR.

Micro-FTIR Spectroscopy of Experimentally Shocked Basaltic Andesite (SP Flow, AZ)

NASA Astrophysics Data System (ADS)

Johnson, J. R.; Jaret, S.; Glotch, T. D.; Sims, M.

2017-12-01

As part of an ongoing systematic study of experimental shock transformations in plagioclase using micro-Raman and micro-FTIR thermal infrared hyperspectral imaging and point spectroscopy [1-7], we report new micro-FTIR results on experimentally shocked, fine-grained basaltic andesite from SP Flow (AZ). This sample has relatively high primary glass content and an average plagioclase composition of labradorite/bytownite. The powder propellant gun at the Johnson Space Center was used to conduct the original shock experiments at peak pressures from 15 to 60 GPa [6-8], from which <10 mm fragments were recovered. Polished thin sections were made from portions of these fragments, and micro-FTIR point spectra were collected from 400-4000 cm-1 (2.5-25 µm) using a spot size of 40 x 40 mm at 8 cm-1 spectral sampling. Micro-FTIR hyperspectral maps of thin sections were acquired using the same instrument equipped with a 16 pixel HgCdTe linear array detector to provide spectra between 7000 and 715 cm-1 (1.4-14.0 µm) at 25 µm/pixel and 8 cm-1 spectral sampling (see figure for color composite and band depth images from unshocked sample). Micro-FTIR results show that the unshocked sample is dominated by the glassy matrix (light green in the color composite), with contributions from plagioclase and pyroxene. Initial analyses suggest that the SP Flow samples become dominantly amorphous at relatively low shock pressures, reflective of the high primary glass content and consistent with macro-scale spectra from [7]. Results from additional shock pressures and Raman spectra will be presented at the conference. Future work will include (1) Raman and FTIR analyses of basalt from Grand Falls (AZ), which has minimal primary glass content and relatively higher calcic plagioclase than SP Flow; and (2) comparison of these basalts to results from shocked plagioclase and to similar analyses of naturally shocked samples from Ries and Lonar Craters. [1] Jaret, S. et al., 11th Internat. GeoRaman Conf., #5095, 2014; [2] Jaret, S., et al., LPSC # 2056, 2015; [3] Jaret, S., et al., LPSC #1530, 2016; [4] Jaret, S., et al., LPSC, abs. #2484, 2017; [5] Jaret, S., et al. GSA, abstract #267947, 2015; [6] Johnson, J., et al., Amer. Mineral., 88, 1575-1582, 2003; [7] Johnson, J., Icarus 221 359-364, 2012; [8] Johnson, J., et al., Amer. Mineral., 92, 1148-1157, 2007.

[Data fusion and multi-components quantitative analysis for identification and quality evaluation of Gentiana rigescens from different geographical origins].

PubMed

Wang, Qin-Qin; Shen, Tao; Zuo, Zhi-Tian; Huang, Heng-Yu; Wang, Yuan-Zhong

2018-03-01

The accumulation of secondary metabolites of traditional Chinese medicine (TCM) is closely related to its origins. The identification of origins and multi-components quantitative evaluation are of great significance to ensure the quality of medicinal materials. In this study, the identification of Gentiana rigescens from different geographical origins was conducted by data fusion of Fourier transform infrared (FTIR) spectroscopy and high performance liquid chromatography (HPLC) in combination of partial least squares discriminant analysis; meanwhile quantitative analysis of index components was conducted to provide an accurate and comprehensive identification and quality evaluation strategy for selecting the best production areas of G. rigescens. In this study, the FTIR and HPLC information of 169 G. rigescens samples from Yunnan, Sichuan, Guangxi and Guizhou Provinces were collected. The raw infrared spectra were pre-treated by multiplicative scatter correction, standard normal variate (SNV) and Savitzky-Golay (SG) derivative. Then the performances of FTIR, HPLC, and low-level data fusion and mid-level data fusion for identification were compared, and the contents of gentiopicroside, swertiamarin, loganic acid and sweroside were determined by HPLC. The results showed that the FTIR spectra of G. rigescens from different geographical origins were different, and the best pre-treatment method was SNV+SG-derivative (second derivative, 15 as the window parameter, and 2 as the polynomial order). The results showed that the accuracy rate of low- and mid-level data fusion (96.43%) in prediction set was higher than that of FTIR and HPLC (94.64%) in prediction set. In addition, the accuracy of low-level data fusion (100%) in the training set was higher than that of mid-level data fusion (99.12%) in training set. The contents of the iridoid glycosides in Yunnan were the highest among different provinces. The average content of gentiopicroside, as a bioactive marker in Chinese pharmacopoeia, was 47.40 mg·g⁻¹, and the maximum was 79.83 mg·g⁻¹. The contents of loganic acid, sweroside and gentiopicroside in Yunnan were significantly different from other provinces ( P <0.05). In comparison of total content of iridoid glycosides in G. rigescens with different geographical origins in Yunnan, it was found that the amount of iridoid glycosides was higher in Eryuan Dali (68.59 mg·g⁻¹) and Yulong Lijiang (66.68 mg·g⁻¹), significantly higher than that in Wuding Chuxiong (52.99 mg·g⁻¹), Chengjiang Yuxi (52.29 mg·g⁻¹) and Xundian Kunming (46.71 mg·g⁻¹) ( P <0.05), so these two places can be used as a reference region for screening cultivation and excellent germplasm resources of G. rigescens. A comprehensive and accurate method was established by data fusion of HPLC-FTIR and quantitative analysis of HPLC for identification and quality evaluation of G. rigescens, which could provide a support for the development and utilization of G. rigescens. Copyright© by the Chinese Pharmaceutical Association.

BET, thermal degradation, and FTIR spectras of triazine polyamine polymers.

PubMed

Can, Mustafa

2017-04-01

Here we show effect of the polyamine polymer chain length to BET isotherms. According to IUPAC classification [1], all three polymers are fitting type 1 physical adsorption isotherm with H3 hysteresis (except for EDA having H2 hysteresis). Moreover, TG and TGA analysis of polymers triazine-ethylenediamine (EDA) and triazine-triethylenetetramine (TETA) are provided. Due to the similarities of the structure, main decomposition temperatures are close to each other (between 593 K and 873 K). In order to understand change of FTIR spectra with adsorption and stripping Au(III), fresh, Au(III) adsorbed and recycled spectras of polymers measured. For further discussions about the effect of chain length to adsorption of Au(III) onto triazine polyamine polymer particles "Au (III) Uptake by Triazine Polyamine Polymers: Mechanism, Kinetic and Equilibrium Studies" Can et al. [2] (article in press).

Prepreg cure monitoring using diffuse reflectance-FTIR. [Fourier Transform Infrared Technique

NASA Technical Reports Server (NTRS)

Young, P. R.; Chang, A. C.

1984-01-01

An in situ diffuse reflectance-Fourier transform infrared technique was developed to determine infrared spectra of graphite fiber prepregs as they were being cured. A bismaleimide, an epoxy, and addition polyimide matrix resin prepregs were studied. An experimental polyimide adhesive was also examined. Samples were positioned on a small heater at the focal point of diffuse reflectance optics and programmed at 15 F/min while FTIR spectra were being scanned, averaged, and stored. An analysis of the resulting spectra provided basic insights into changes in matrix resin molecular structure which accompanied reactions such as imidization and crosslinking. An endo-exothermal isomerization involving reactive end-caps was confirmed for the addition polyimide prepregs. The results of this study contribute to a fundamental understanding of the processing of composites and adhesives. Such understanding will promote the development of more efficient cure cycles.

Structural study, NCA, FT-IR, FT-Raman spectral investigations, NBO analysis, thermodynamic functions of N-acetyl-l-phenylalanine.

PubMed

Raja, B; Balachandran, V; Revathi, B

2015-03-05

The FT-IR and FT-Raman spectra of N-acetyl-l-phenylalanine were recorded and analyzed. Natural bond orbital analysis has been carried out for various intramolecular interactions that are responsible for the stabilization of the molecule. HOMO-LUMO energy gap has been computed with the help of density functional theory. The statistical thermodynamic functions (heat capacity, entropy, vibrational partition function and Gibbs energy) were obtained for the range of temperature 100-1000K. The polarizability, first hyperpolarizability, anisotropy polarizability invariant has been computed using quantum chemical calculations. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of the experimental and theoretical spectra values provides important information about the ability of the computational method to describe the vibrational modes. Copyright © 2014 Elsevier B.V. All rights reserved.

Vibrational spectroscopic studies and DFT calculations of 4-aminoantipyrine

NASA Astrophysics Data System (ADS)

Swaminathan, J.; Ramalingam, M.; Sethuraman, V.; Sundaraganesan, N.; Sebastian, S.

2009-08-01

The pyrazole derivative, 4-aminoantipyrine (4AAP), used as an intermediate for the synthesis of pharmaceuticals especially antipyretic and analgesic drugs has been analyzed experimentally and theoretically for its vibrational frequencies. The FTIR and FT Raman spectra of the title compound have been compared with the theoretically computed frequencies invoking the standard 6-311g(d,p) and cc-pVDZ basis sets at DFT level of theory (B3LYP). The harmonic vibrational frequencies at B3LYP/cc-pVDZ after appropriate scaling method seem to coincide satisfactorily with the experimental observations rather than B3LYP/6-311g(d,p) results. The theoretical spectrograms for FT-IR and FT-Raman spectra of 4AAP have been also constructed and compared with the experimental spectra. Additionally, thermodynamic data have also been calculated and discussed.

Differentiation of five species of Danggui raw materials by FTIR combined with 2D-COS IR

NASA Astrophysics Data System (ADS)

Li, Jian-Rui; Sun, Su-Qin; Wang, Xiao-Xiao; Xu, Chang-Hua; Chen, Jian-Bo; Zhou, Qun; Lu, Guang-Hua

2014-07-01

Five herbs named as Chinese Danggui (CDG), Japanese Danggui (JDG), Korea Danggui (KDG), Lovage root (LR) and Angelica root (AR) are widely and confusedly used in eastern and western countries owing to their homonym. These herbs come from different plant species resulting in the variety of bioactive components and medical efficacy. A method combing tri-step IR macro-fingerprinting techniques with statistical pattern recognition was therefore employed discriminate the five herbs in order to assure their genuineness. A total of 26 samples were collected and identified by conventional Fourier transform infrared (FTIR) spectroscopy, second derivative infrared (SD-IR) spectroscopy and two-dimensional correlation infrared (2D-COS IR) spectroscopy. CDG and KDG were easily differentiated from others herbs by FTIR and SD-IR spectra. The characteristic peaks of CDG were located at 1068, 1051, 990, 909 and 867 cm-1, whilst KDG contained the peaks located at 1628, 1565, 1392, 1232 and 1136 cm-1. By 2D-COS IR spectra, the bands in the range of 950-1110 cm-1 could be a characteristic range to identify the five herbs. There were six auto-peaks located at 978, 991, 1028 (strongest), 1061, 1071 and 1097 cm-1 for CDG, six auto-peaks at 975, 991, 1026, 1053, 1070 (strongest) and 1096 cm-1 for KDG, five auto-peaks at 970, 1009, 1037, 1070 and 1096 (strongest) cm-1 for JDG, five auto-peaks at 973 (strongest), 1009, 1033, 1072 and 1099 cm-1 for LR, and five auto-peaks at 974 (strongest), 1010, 1033, 1072 and 1099 cm-1 for AR. Classification analysis of FTIR showed that these species located in different clusters. The results indicate the tri-step infrared macro-fingerprinting combines with principle component analysis (PCA) is suitable to rapidly and nondestructively differentiate these herbs.

Studies on molecular structure, vibrational spectra and molecular docking analysis of 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate.

PubMed

Suresh, D M; Amalanathan, M; Joe, I Hubert; Jothy, V Bena; Diao, Yun-Peng

2014-09-15

The molecular structure, vibrational analysis and molecular docking analysis of the 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate (MDDNAB) molecule have been carried out using FT-IR and FT-Raman spectroscopic techniques and DFT method. The equilibrium geometry, harmonic vibrational wave numbers, various bonding features have been computed using density functional method. The calculated molecular geometry has been compared with experimental data. The detailed interpretation of the vibrational spectra has been carried out by using VEDA program. The hyper-conjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The simulated FT-IR and FT-Raman spectra satisfactorily coincide with the experimental spectra. The PES and charge analysis have been made. The molecular docking was done to identify the binding energy and the Hydrogen bonding with the cancer protein molecule. Copyright © 2014 Elsevier B.V. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Janeoo, Shashi; Sharma, Mamta, E-mail: mamta.phy85@gmail.com; Goswamy, J.

Polyaniline-indium oxide (In{sub 2}O{sub 3}/PANI) nanocomposite have been prepared by in-situ polymerization of aniline and as-synthesized In{sub 2}O{sub 3} nanoparticles. X-ray diffraction (XRD), Transmission electron microscopy (TEM), Fourier transformation infrared (FTIR) and UV/Vis spectroscopy techniques are used to investigate the structural and optical properties of In{sub 2}O{sub 3}/PANI nanocomposite. TEM analysis shows In{sub 2}O{sub 3} nanoparticles are embedded in PANI nanofibers. FTIR spectra show the good interactions between PANI nanofibers and In{sub 2}O{sub 3} nanoparticles. The band gap and electronic transitions in In{sub 2}O{sub 3}/PANI nanocomposite is determined by using UV/Vis spectra.

Validation of enhanced stabilization of municipal solid waste under controlled leachate recirculation using FTIR and XRD.

PubMed

Sethi, Sapna; Kothiyal, N C; Nema, Arvind K

2012-07-01

Leachate recirculation at neutral PH accompanied with buffer/nutrients addition has been used successfully in earlier stabilization of municipal solid waste in bioreactor landfills. In the present study, efforts were made to enhance the stabilization rate of municipal solid waste (MSW) and organic solid waste (OSW) in simulated landfill bioreactors by controlling the pH of recirculated leachate towards slightly alkaline side in absence of additional buffer and nutrients addition. Enhanced stabilization in waste samples was monitored with the help of analytical tools like Fourier Transform Infrared Spectroscopy (FTIR) and X-Ray Diffraction (XRD). Predominance of bands assigned to inorganic compounds and comparatively lower intensities of bands for organic compounds in the FTIR spectra of waste samples degraded with leachate recirculation under controlled pH confirmed higher rate of biodegradation and mineralization of waste than the samples degraded without controlled leachate recirculation. XRD spectra also confirmed to a greater extent of mineralization in the waste samples degraded under leachate recirculation with controlled pH. Comparison of XRD spectra of two types of wastes pointed out higher degree of mineralization in organic solid waste as compared to municipal solid waste.

A Parallel Spectroscopic Method for Examining Dynamic Phenomena on the Millisecond Time Scale

PubMed Central

Snively, Christopher M.; Chase, D. Bruce; Rabolt, John F.

2009-01-01

An infrared spectroscopic technique based on planar array infrared (PAIR) spectroscopy has been developed that allows the acquisition of spectra from multiple samples simultaneously. Using this technique, it is possible to acquire spectra over a spectral range of 950–1900cm−1 with a temporal resolution of 2.2ms. The performance of this system was demonstrated by determining the shear-induced orientational response of several low molecular weight liquid crystals. Five different liquid crystals were examined in combination with five different alignment layers, and both primary and secondary screens were demonstrated. Implementation of this high throughput PAIR technique resulted in a reduction in acquisition time as compared to both step-scan and ultra-rapid-scanning FTIR spectroscopy. PMID:19239197

Competitive adsorption of heavy metal by extracellular polymeric substances (EPS) extracted from sulfate reducing bacteria.

PubMed

Wang, Jin; Li, Qing; Li, Ming-Ming; Chen, Tian-Hu; Zhou, Yue-Fei; Yue, Zheng-Bo

2014-07-01

Competitive adsorption of heavy metals by extracellular polymeric substances (EPS) extracted from Desulfovibrio desulfuricans was investigated. Chemical analysis showed that different EPS compositions had different capacities for the adsorption of heavy metals which was investigated using Cu(2+) and Zn(2+). Batch adsorption tests indicated that EPS had a higher combined ability with Zn(2+) than Cu(2+). This was confirmed and explained by Fourier transform infrared (FTIR) and excitation-emission matrix (EEM) spectroscopy analysis. FTIR analysis showed that both polysaccharides and protein combined with Zn(2+) while only protein combined with Cu(2+). EEM spectra further revealed that tryptophan-like substances were the main compositions reacted with the heavy metals. Moreover, Zn(2+) had a higher fluorescence quenching ability than Cu(2+). Copyright © 2014 Elsevier Ltd. All rights reserved.

A simple model for cell type recognition using 2D-correlation analysis of FTIR images from breast cancer tissue

NASA Astrophysics Data System (ADS)

Ali, Mohamed H.; Rakib, Fazle; Al-Saad, Khalid; Al-Saady, Rafif; Lyng, Fiona M.; Goormaghtigh, Erik

2018-07-01

Breast cancer is the second most common cancer after lung cancer. So far, in clinical practice, most cancer parameters originating from histopathology rely on the visualization by a pathologist of microscopic structures observed in stained tissue sections, including immunohistochemistry markers. Fourier transform infrared spectroscopy (FTIR) spectroscopy provides a biochemical fingerprint of a biopsy sample and, together with advanced data analysis techniques, can accurately classify cell types. Yet, one of the challenges when dealing with FTIR imaging is the slow recording of the data. One cm2 tissue section requires several hours of image recording. We show in the present paper that 2D covariance analysis singles out only a few wavenumbers where both variance and covariance are large. Simple models could be built using 4 wavenumbers to identify the 4 main cell types present in breast cancer tissue sections. Decision trees provide particularly simple models to reach discrimination between the 4 cell types. The robustness of these simple decision-tree models were challenged with FTIR spectral data obtained using different recording conditions. One test set was recorded by transflection on tissue sections in the presence of paraffin while the training set was obtained on dewaxed tissue sections by transmission. Furthermore, the test set was collected with a different brand of FTIR microscope and a different pixel size. Despite the different recording conditions, separating extracellular matrix (ECM) from carcinoma spectra was 100% successful, underlying the robustness of this univariate model and the utility of covariance analysis for revealing efficient wavenumbers. We suggest that 2D covariance maps using the full spectral range could be most useful to select the interesting wavenumbers and achieve very fast data acquisition on quantum cascade laser infrared imaging microscopes.

Characterization of minerals in natural and manufactured sand in Cauvery River belt, Tamilnadu, India

NASA Astrophysics Data System (ADS)

Gnanasaravanan, S.; Rajkumar, P.

2013-05-01

The present study investigates the characterization of minerals in the River Sand (R - Sand) and the Manufactured sand (M-Sand) through FTIR spectroscopic studies. The R - Sand is collected from seven different locations in Cauvery River and M - Sand is collected from eight different manufactures around the Cauvery River belt in Salem, Erode, Tirupur and Namakkal districts of Tamilnadu, India. To extend the effectiveness of the analysis, the samples were subjected to grain size separation to classify the bulk samples into different grain sizes. All the samples were analyzed using FTIR spectrometer. The number of minerals identified with the help of FTIR spectra in overall (bulk) samples of R - Sand is 14 and of M - Sand is 13. The number has been increased while going for grain size separation, i.e., from 14 to 31 for R - Sand and from 13 to 20 for M - Sand. Among all minerals, quartz plays a major role. The relative distribution and the crystallinity nature of quartz have been discussed based on the extinction co-efficient and the crystallinity index values computed. There is no major variation found in M - Sand while going for grain size separation.

Synchrotron FTIR Imaging For The Identification Of Cell Types Within Human Tissues

DOE Office of Scientific and Technical Information (OSTI.GOV)

Walsh, Michael J.; Pounder, F. Nell; Nasse, Michael J.

2010-02-03

The use of synchrotron Fourier Transform Infrared spectroscopy (S-FTIR) has been shown to be a very promising tool for biomedical research. S-FTIR spectroscopy allows for the fast acquisition of infrared (IR) spectra at a spatial resolution approaching the IR diffraction limit. The development of the Infrared Environmental Imaging (IRENI) beamline at the Synchrotron Radiation Center (SRC) at the University of Wisconsin-Madison has allowed for diffraction limited imaging measurements of cells in human prostate and breast tissues. This has allowed for the identification of cell types within tissues that would otherwise not have been resolvable using conventional FTIR sources.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tripathi, S., E-mail: shilpatr3@gmail.com; Shripathi, T.; Tripathi, J.

The results are reported on solution cast PMMA-PCTFE blend films characterized using x-ray diffraction and FTIR. The nanocrystalline nature of PMMA is still seen in the blends, however, the bond modifications are clearly observed. The addition of PCTFE results in the modification in structural properties, as reflected in the XRD and FTIR spectra showing modifications in bonding as a function of PCTFE percentage.

Molecular recognition in gas sensing: Results from acoustic wave and in-situ FTIR measurements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hierlemann, A.; Ricco, A.J.; Bodenhoefer, K.

Surface acoustic wave (SAW) measurements were combined with direct, in-situ molecular spectroscopy to understand the interactions of surface-confined sensing films with gas-phase analytes. This was accomplished by collecting Fourier-transform infrared external-reflectance spectra (FTIR-ERS) on operating SAW devices during dosing of their specifically coated surfaces with key analytes.

Infrared spectroscopy as a screening technique for colitis

NASA Astrophysics Data System (ADS)

Titus, Jitto; Ghimire, Hemendra; Viennois, Emilie; Merlin, Didier; Perera, A. G. Unil

2017-05-01

There remains a great need for diagnosis of inflammatory bowel disease (IBD), for which the current technique, colonoscopy, is not cost-effective and presents a non-negligible risk for complications. Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) spectroscopy is a new screening technique to evaluate colitis. Comparing infrared spectra of sera to study the differences between them can prove challenging due to the complexity of its biological constituents giving rise to a plethora of vibrational modes. Overcoming these inherent infrared spectral analysis difficulties involving highly overlapping absorbance peaks and the analysis of the data by curve fitting to improve the resolution is discussed. The proposed technique uses colitic and normal wild type mice dried serum to obtain ATR/FTIR spectra to effectively differentiate colitic mice from normal mice. Using this method, Amide I group frequency (specifically, alpha helix to beta sheet ratio of the protein secondary structure) was identified as disease associated spectral signature in addition to the previously reported glucose and mannose signatures in sera of chronic and acute mice models of colitis. Hence, this technique will be able to identify changes in the sera due to various diseases.

Structural studies of a green-emitting terbium doped calcium zinc phosphate phosphor

NASA Astrophysics Data System (ADS)

Ramesh, B.; Dillip, G. R.; Rambabu, B.; Joo, S. W.; Raju, B. Deva Prasad

2018-03-01

In this study, a new green emitting CaZn2(PO4)2:Tb3+ phosphors were synthesized through solid-state reaction route. The phosphors were characterized structurally by X-ray diffraction, Fourier transform infrared spectroscopy (FTIR) and X-ray photoelectron spectroscopy (XPS). All the synthesized phosphors were crystallized in triclinic crystal structure with P 1 bar space group. The phosphate groups in the phosphors were confirmed by FTIR analysis. The surface elements O 1s, P 2p, Ca 2p, Zn 2p and Tb 3d were studied by high-resolution XPS spectra. Upon excitation at 378 nm, the dominant green emission of CaZn2(PO4)2:Tb3+ phosphors at 542 nm were noticed in the emission spectra. For various emission wavelengths (at 435 and 489 nm) and constant excitation wavelength (at 378 nm), the decay curves have shown two different decay dynamics of phosphors. The lighting properties such as Commission International de l'Eclairage (x = 0.319, y = 0.398) and color temperature (5995 K) were calculated.

Gas Measurement Using Static Fourier Transform Infrared Spectrometers.

PubMed

Köhler, Michael H; Schardt, Michael; Rauscher, Markus S; Koch, Alexander W

2017-11-13

Online monitoring of gases in industrial processes is an ambitious task due to adverse conditions such as mechanical vibrations and temperature fluctuations. Whereas conventional Fourier transform infrared (FTIR) spectrometers use rather complex optical and mechanical designs to ensure stable operation, static FTIR spectrometers do not require moving parts and thus offer inherent stability at comparatively low costs. Therefore, we present a novel, compact gas measurement system using a static single-mirror Fourier transform spectrometer (sSMFTS). The system works in the mid-infrared range from 650 cm - 1 to 1250 cm - 1 and can be operated with a customized White cell, yielding optical path lengths of up to 120 cm for highly sensitive quantification of gas concentrations. To validate the system, we measure different concentrations of 1,1,1,2-Tetrafluoroethane (R134a) and perform a PLS regression analysis of the acquired infrared spectra. Thereby, the measured absorption spectra show good agreement with reference data. Since the system additionally permits measurement rates of up to 200 Hz and high signal-to-noise ratios, an application in process analysis appears promising.

Gas Measurement Using Static Fourier Transform Infrared Spectrometers

PubMed Central

Schardt, Michael; Rauscher, Markus S.; Koch, Alexander W.

2017-01-01

Online monitoring of gases in industrial processes is an ambitious task due to adverse conditions such as mechanical vibrations and temperature fluctuations. Whereas conventional Fourier transform infrared (FTIR) spectrometers use rather complex optical and mechanical designs to ensure stable operation, static FTIR spectrometers do not require moving parts and thus offer inherent stability at comparatively low costs. Therefore, we present a novel, compact gas measurement system using a static single-mirror Fourier transform spectrometer (sSMFTS). The system works in the mid-infrared range from 650 cm−1 to 1250 cm−1 and can be operated with a customized White cell, yielding optical path lengths of up to 120 cm for highly sensitive quantification of gas concentrations. To validate the system, we measure different concentrations of 1,1,1,2-Tetrafluoroethane (R134a) and perform a PLS regression analysis of the acquired infrared spectra. Thereby, the measured absorption spectra show good agreement with reference data. Since the system additionally permits measurement rates of up to 200 Hz and high signal-to-noise ratios, an application in process analysis appears promising. PMID:29137193

Intramolecular hydrogen bonding in N-salicylideneaniline: FT-IR spectrum and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Moosavi-Tekyeh, Zainab; Dastani, Najmeh

2015-12-01

FT-IR and FT-Raman spectra of N-salicylideneaniline (SAn) and its deuterated analogue (D-SAn) are recorded, and the theoretical calculations are performed on their molecular structures and vibrational frequencies. The same calculations are performed for SAn in different solutions using the polarizable conductor continuum model (CPCM) method. Comparisons between the spectra obtained and the corresponding theoretical calculations are used to assign the vibrational frequencies for these compounds. The spectral behavior of SAn upon deuteration is also used to distinguish the positions of OH vibrational frequencies. The hydrogen bond strength of SAn is investigated by applying the atoms-in-molecules (AIM) theory, natural bond orbital (NBO) analysis, and geometry calculations. The harmonic vibrational frequencies of SAn are calculated at B3LYP and X3LYP levels of theory using 6-31G*, 6-311G**, and 6-311++G** basis sets. The AIM results support a medium hydrogen bonding in SAn. The observed νOH/νOD and γOH/γOD for SAn appear at 2940/2122 and 830/589 cm-1, respectively.

Rapid authentication of different ages of tissue-cultured and wild Dendrobium huoshanense as well as wild Dendrobium henanense using FTIR and 2D-COS IR

NASA Astrophysics Data System (ADS)

Chen, Nai-Dong; Chen, Nai-Fu; Li, Jun; Cao, Cai-Yun; Wang, Jin-Mei

2015-12-01

The accumulating of pharmaceutical chemicals in medicinal plants would greatly be affected by their ages and establishing a fast quality-identification method to evaluate the similarity of medicinal herbs at different cultivated ages is a critical step for assurance of quality and safety in the TCM industry. In this work, tri-step IR macro-fingerprinting and 2D-COS IR spectrum techniques combined with statistical pattern recognition were applied for discrimination and similarity evaluation of different ages of tissue-cultured and wild Dendrobium huoshanense C. Z. Tang et S. J. Cheng as well as Dendrobium henanense J.L.Lu et L.X Gao. Both tissue-cultured and wild D. huoshanense were easily differentiated from D. henanense by FTIR and SD-IR spectra, while it's quite difficult to discriminate different cultivated years of the three investigated Dendrobiums. In 2D-COS IR spectra, 1-5 auto-peaks with different indensity and positions were located in the region 1160-1030 cm-1 of the twelve Dendrobium samples and thus could be used to identify Dendrobium samples at different ages. Principle component analysis (PCA) of synchronous 2D-COS data showed that the twelve samples were effectively identified and evaluated. The results indicated that the tri-step infrared macro-fingerprinting combined with PCA method was suitable to differentiate the cultivated ages of Dendrobiums with species and orgins rapidly and nondestructively.

Structural and vibrational spectroscopy investigation of the 5-[(diphenyl) amino] isophthalic acid molecule

NASA Astrophysics Data System (ADS)

Kurt, M.; Şaş, E. Babur; Can, M.; Okur, S.; Icli, S.; Demic, S.

2014-10-01

The molecular structure and vibrations of 5-(diphenyl) amino] isophthalic acid (DPIFA) were investigated by different spectroscopic techniques (such as infrared and Raman). FT-IR, FT-Raman and dispersive Raman spectra were recorded in the solid phase. HOMO-LUMO analyses were performed. The theoretical calculations for the molecular structure and spectroscopic studies were performed with DFT (B3LYP) and 6-311G(d,p) basis set calculations using the Gaussian 09 program. After optimizing the geometry of the molecule, vibration wavenumbers and fundamental vibrations wavenumbers were assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with VEDA 4 program. The results of theoretical calculations for the spectra of the title compound were compared with the observed spectra.

Open Path and Solar Sourced Atmospheric Spectra are Analyzed Yielding Concentration Profiles and Temporal Variation Results

NASA Astrophysics Data System (ADS)

Hager, John; Steill, Jeff; Compton, Robert

2004-11-01

A high-resolution FTIR Bomem DA8 spectrometer has been installed at the University of Tennessee and has been successfully coupled with a suntracker and open path optics. Solar absorption spectra were recorded on 75 days in the last 18 months over a large spectral range. The high-resolution spectra provide information on the vertical concentration profiles of trace gases in the atmosphere. The HITRAN data base was used along with SFIT2 in order to retrieve concentration profiles of different trace gases. Many atmospheric constituents are open to this analysis. Tropospheric Ozone in the Knoxville area is rated as the worst in the nation by the American Lung Association. Sunlight, pollutants and hot weather cause ground-level ozone to form in harmful concentrations in the air. Seasonal and daily trends of ozone show correlation with other sources such as the EPA, and recent efforts to correlate solar spectra with open-path spectra will be discussed.

Investigation of cell wall composition related to stem lodging resistance in wheat (Triticum aestivum L.) by FTIR spectroscopy.

PubMed

Wang, Jian; Zhu, Jinmao; Huang, RuZhu; Yang, YuSheng

2012-07-01

We explored the rapid qualitative analysis of wheat cultivars with good lodging resistances by Fourier transform infrared resonance (FTIR) spectroscopy and multivariate statistical analysis. FTIR imaging showing that wheat stem cell walls were mainly composed of cellulose, pectin, protein, and lignin. Principal components analysis (PCA) was used to eliminate multicollinearity among multiple peak absorptions. PCA revealed the developmental internodes of wheat stems could be distributed from low to high along the load of the second principal component, which was consistent with the corresponding bands of cellulose in the FTIR spectra of the cell walls. Furthermore, four distinct stem populations could also be identified by spectral features related to their corresponding mechanical properties via PCA and cluster analysis. Histochemical staining of four types of wheat stems with various abilities to resist lodging revealed that cellulose contributed more than lignin to the ability to resist lodging. These results strongly suggested that the main cell wall component responsible for these differences was cellulose. Therefore, the combination of multivariate analysis and FTIR could rapidly screen wheat cultivars with good lodging resistance. Furthermore, the application of these methods to a much wider range of cultivars of unknown mechanical properties promises to be of interest.

Retrieval and characterization of ozone profiles from solar infrared spectra at the Jungfraujoch

NASA Astrophysics Data System (ADS)

Barret, B.; de MazièRe, M.; Demoulin, P.

2002-12-01

Vertical distributions of ozone from June 1996 to November 2000 have been retrieved from high-resolution Fourier transform infrared (FTIR) solar absorption spectra recorded at the primary Network for Detection of Stratospheric Change station of the Jungfraujoch in the Swiss Alps (46.5°N, 8°E, 3580 m above sea level (asl). The retrievals were performed using the Optimal Estimation Method (OEM), both in a narrow spectral interval (1002.567-1003.2 cm-1) and in a broad spectral interval (1000.0-1005.0 cm-1) in the O3 9.6-μm band. A thorough characterization of the retrievals has been performed following the lines of OEM, including an information content analysis, a study of the correlations between retrieved instrumental parameters and retrieved ozone concentrations, and an evaluation of the O3 profile error budget. It is demonstrated that the information content is significantly higher for spectra in the broad microwindow, resulting in higher vertical resolutions, on the order of 8 km, of the retrieved profiles extending up to 40 km, and less correlations between retrieved parameters. An independent statistical verification of the retrieval results and their characterization has been performed by comparison of the FTIR ozone profiles with independent measurements. These are the ozone profile measurements from balloon soundings at Payerne, from the microwave radiometer at Bern and the lidar at Observatoire de Haute-Provence (OHP), and the total column data from the Dobson spectrophotometer at Arosa. Applying the optimum retrieval procedure in the broad spectral interval, an excellent agreement has been found between the FTIR O3 profile data and the correlative data. The largest offset of the FTIR data in comparison with the correlative data is found with respect to the lidar data in the 24- to 40-km layer, and is on the order of 5%. No systematic biases have been found in the troposphere, neither in the upper troposphere-lower stratosphere (UTLS) up to 18 km. The dispersion of the relative differences between the data sets, if any, is never larger than half of the natural ozone variability.

Effects of Particle Size on the Attenuated Total Reflection Spectrum of Minerals.

PubMed

Udvardi, Beatrix; Kovács, István J; Fancsik, Tamás; Kónya, Péter; Bátori, Miklósné; Stercel, Ferenc; Falus, György; Szalai, Zoltán

2017-06-01

This study focuses on particle size effect on monomineralic powders recorded using attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy. Six particle size fractions of quartz, feldspar, calcite, and dolomite were prepared (<2, 2-4, 4-8, 8-16, 16-32, and 32-63 µm). It is found that the width, intensity, and area of bands in the ATR FT-IR spectra of minerals have explicit dependence on the particle size. As particle size increases, the intensity and area of IR bands usually decrease while the width of bands increases. The band positions usually shifted to higher wavenumbers with decreasing particle size. Infrared spectra of minerals are the most intensive in the particle size fraction of 2-4 µm. However, if the particle size is very small (<2 µm), due to the wavelength and penetration depth of the IR light, intensity decreases. Therefore, the quantity of very fine-grained minerals may be underestimated compared to the coarser phases. A nonlinear regression analysis of the data indicated that the average coefficients and indices of the power trend line equation imply a very simplistic relationship between median particle diameter and absorbance at a given wavenumber. It is concluded that when powder samples with substantially different particle size are compared, as in regression analysis for modal predictions using ATR FT-IR, it is also important to report the grain size distribution or surface area of samples. The band area of water (3000-3620 cm -1 ) is similar in each mineral fraction, except for the particles below 2 µm. It indicates that the finest particles could have disproportionately more water adsorbed on their larger surface area. Thus, these higher wavenumbers of the ATR FT-IR spectra may be more sensitive to this spectral interference if the number of particles below 2 µm is considerable. It is also concluded that at least a proportion of the moisture could be very adhesive to the particles due to the band shift towards lower wavenumbers in the IR range of 3000-3620 cm -1 .

The structural properties of barium cobalt hexaferrite powder prepared by a simple heat treatment method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chauhan, Chetna, E-mail: chetna.chauhan@nirmauni.ac.in; Jotania, Rajshree, E-mail: rbjotania@gmail.com

2016-05-06

The W-type barium hexaferrite was prepared using a simple heat treatment method. The precursor was calcinated at 650°C for 3 hours and then slowly cooled to room temperature in order to obtain barium cobalt hexaferrite powder. The prepared powder was characterised by different experimental techniques like XRD, FTIR and SEM. The X-ray diffractogram of the sample shows W-and M phases. The particle size calculated by Debye Scherrer formula. The FTIR spectra of the sample was taken at room temperature by using KBr pallet method which confirms the formation of hexaferrite phase. The morphological study on the hexaferrite powder was carriedmore » out by SEM analysis.« less

Diagnostics of normal and cancer tissues by fiberoptic evanescent wave Fourier transform IR (FEW-FTIR) spectroscopy

NASA Astrophysics Data System (ADS)

Afanasyeva, Natalia I.

1998-06-01

Fourier Transform Infrared (FTIR) Spectroscopy using optical fibers operated in the attenuated total reflection (ATR) regime in the mid-IR region in the range 850 to 4000 cm-1 has recently found an application in the noninvasive diagnostics of tissues in vivo. The method is suitable for nondestructive, nontoxic, fast (seconds), direct measurements of the spectra of normal and pathological tissues in vitro, ex vivo, and in vivo in real time. The aim of our studies is the express testing of various tumor tissues at the early stages of their development. The method is expected to be further developed for endoscopic and biopsy applications as well as for the research of different materials.

Effect of certain alkaline metals on Pr doped glasses to investigate spectroscopic studies

NASA Astrophysics Data System (ADS)

Lenkennavar Susheela, K.; Madhu, A.; Eraiah, B.; Kokila, M. K.

2018-02-01

Incorporation of different Alkaline earth metal like Barium, Calcium and strontium in sodium lead borate glass doped with Pr3+ is studied. Physical parameters such as density, molar volume, molar refractivity etc have been evaluated. Effect of different atomic size of alkaline metal using optical and physical parameters is analysed. XRD and FTIR were carried out to know the structural behaviour of the glasses. Absorption and Emission spectra are recorded at room temperature and the results were discussed.

Solubilization of spider silk proteins and its structural analysis using Fourier transform infrared spectroscopy

NASA Astrophysics Data System (ADS)

Osbin, K.; Jayan, Manuel; Bhadrakumari, S.; Predeep, P.

2017-06-01

This study investigates the presence of various amide bands present in different spider silk species, which provides extraordinary physical properties. Three different spider silks were collected from Western Ghats region. The collected spider silks samples belonging to the spider Heteropoda venatoria (species 1), Hersilia savignyi (species 2) and Pholcus phalangioides (species 3). Fourier transform infrared (FTIR) spectra reveals the protein peaks in the amide I, II, and III regions in all the three types of spider silk species.

Investigation of miscibility of p(3hydroxybutyrate-co-3hydroxyhexanoate) and epoxidized natural rubber blends

DOE Office of Scientific and Technical Information (OSTI.GOV)

Akram, Faridah; Chan, Chin Han; Natarajan, Valliyappan David

Poly(3-hydroxybutyrate-co-3-hydroxyhexanoate [P(3HB-co-3HHx)] produced by C. necator PHB{sup −}4 harboring phaC{sub cs} from crude palm kernel oil with 21 mol% of 3-hydroxyhexanoate and epoxidized natural rubber with 25 mol% of epoxy content (ENR-25) were used to study the miscibility of the blends by attenuated total reflection-Fourier transform infrared (ATR-FTIR) and differential scanning calorimetry (DSC). The polymers used were purified and the blends were prepared by solution casting method. Nuclear magnetic resonance (NMR) spectra confirm the purity and molecular structures of P(3HB-co-3HHx) and ENR-25. FTIR spectra for different compositions of P(3HB-co-3HHx) and ENR-25 blends show absorbance change of the absorbance bands but with nomore » significant shifting of the absorbance bands as the P(3HB-co-3HHx) content decreases, which shows that there is no intermolecular interaction between the parent polymer blends. On top of that, there are two T{sub g}s present for the blends and both remain constant for different compositions which corresponds to the T{sub g}s of the parent polymers. This indicates that the blends are immiscible.« less

Optical and dielectric properties of NiFe2O4 nanoparticles under different synthesized temperature

NASA Astrophysics Data System (ADS)

Parishani, Marziye; Nadafan, Marzieh; Dehghani, Zahra; Malekfar, Rasoul; Khorrami, G. H. H.

In this research, NiFe2O4 nanoparticles was prepared via the simple sol-gel route, using different sintering temperature. This nanoparticle was characterized via X-ray diffraction (XRD) pattern, scanning electron microscopy (SEM), and FTIR spectra. The XRD patterns show by increasing the synthesized temperature, the intensity, and broadening of peaks are decreased so the results are more crystallization and raising the size of nanoparticles. The size distribution in the histogram of the NiFe2O4 nanoparticles is 42, 96, and 315 nm at 750 °C, 850 °C, and 950 °C, respectively. The FTIR spectra were evaluated using Kramers-Kronig method. Results approved the existing of certain relations between sintering temperatures and grain size of nanoparticles. By raising the temperature from 750 °C to 950 °C, the grain size was increased from 70 nm to 300 nm and the optical constants of nanoparticles were strongly related to synthesizing temperature as well. Since by increasing temperature, both real/imaginary parts of the refractive index and dielectric function were decreased. Consequently, the transversal (TO) and longitudinal (LO) phonon frequencies are detected. The TO and LO frequencies have shifted to red frequencies by increasing reaction temperature.

Catalysis of GTP Hydrolysis by Small GTPases at Atomic Detail by Integration of X-ray Crystallography, Experimental, and Theoretical IR Spectroscopy*

PubMed Central

Rudack, Till; Jenrich, Sarah; Brucker, Sven; Vetter, Ingrid R.; Gerwert, Klaus; Kötting, Carsten

2015-01-01

Small GTPases regulate key processes in cells. Malfunction of their GTPase reaction by mutations is involved in severe diseases. Here, we compare the GTPase reaction of the slower hydrolyzing GTPase Ran with Ras. By combination of time-resolved FTIR difference spectroscopy and QM/MM simulations we elucidate that the Mg2+ coordination by the phosphate groups, which varies largely among the x-ray structures, is the same for Ran and Ras. A new x-ray structure of a Ran·RanBD1 complex with improved resolution confirmed this finding and revealed a general problem with the refinement of Mg2+ in GTPases. The Mg2+ coordination is not responsible for the much slower GTPase reaction of Ran. Instead, the location of the Tyr-39 side chain of Ran between the γ-phosphate and Gln-69 prevents the optimal positioning of the attacking water molecule by the Gln-69 relative to the γ-phosphate. This is confirmed in the RanY39A·RanBD1 crystal structure. The QM/MM simulations provide IR spectra of the catalytic center, which agree very nicely with the experimental ones. The combination of both methods can correlate spectra with structure at atomic detail. For example the FTIR difference spectra of RasA18T and RanT25A mutants show that spectral differences are mainly due to the hydrogen bond of Thr-25 to the α-phosphate in Ran. By integration of x-ray structure analysis, experimental, and theoretical IR spectroscopy the catalytic center of the x-ray structural models are further refined to sub-Å resolution, allowing an improved understanding of catalysis. PMID:26272610

Catalysis of GTP hydrolysis by small GTPases at atomic detail by integration of X-ray crystallography, experimental, and theoretical IR spectroscopy.

PubMed

Rudack, Till; Jenrich, Sarah; Brucker, Sven; Vetter, Ingrid R; Gerwert, Klaus; Kötting, Carsten

2015-10-02

Small GTPases regulate key processes in cells. Malfunction of their GTPase reaction by mutations is involved in severe diseases. Here, we compare the GTPase reaction of the slower hydrolyzing GTPase Ran with Ras. By combination of time-resolved FTIR difference spectroscopy and QM/MM simulations we elucidate that the Mg(2+) coordination by the phosphate groups, which varies largely among the x-ray structures, is the same for Ran and Ras. A new x-ray structure of a Ran·RanBD1 complex with improved resolution confirmed this finding and revealed a general problem with the refinement of Mg(2+) in GTPases. The Mg(2+) coordination is not responsible for the much slower GTPase reaction of Ran. Instead, the location of the Tyr-39 side chain of Ran between the γ-phosphate and Gln-69 prevents the optimal positioning of the attacking water molecule by the Gln-69 relative to the γ-phosphate. This is confirmed in the RanY39A·RanBD1 crystal structure. The QM/MM simulations provide IR spectra of the catalytic center, which agree very nicely with the experimental ones. The combination of both methods can correlate spectra with structure at atomic detail. For example the FTIR difference spectra of RasA18T and RanT25A mutants show that spectral differences are mainly due to the hydrogen bond of Thr-25 to the α-phosphate in Ran. By integration of x-ray structure analysis, experimental, and theoretical IR spectroscopy the catalytic center of the x-ray structural models are further refined to sub-Å resolution, allowing an improved understanding of catalysis. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

Novel polymer electrolytes based on cationic polyurethane with different alkyl chain length

NASA Astrophysics Data System (ADS)

Liu, Libin; Wu, Xiwen; Li, Tianduo

2014-03-01

A series of comb-like cationic polyurethanes (PUs) were synthesized by quaternizing different bromoalkane (C2H5Br, C8H17Br, and C14H29Br) with polyurethane. Solid polymer electrolytes were prepared by complexes cationic PUs with different content of LiClO4. All the solid polymer electrolytes had sufficient thermal stability as confirmed by TGA and exhibited a single-phase behavior evidenced by DSC results. For these electrolytes, FT-IR spectra indicated the formation of polymer-ion complexes. The ac impedance spectra show that the conductivity of the electrolytes follow the Arrhenius behavior, and ionic conductivity is associated with both the charge migration of ions between coordination sites and transmission between aggregates, as confirmed by FT-IR and SEM. Alkyl quaternary ammonium salts in the polymer backbone are recognized as inherent plasticizers, which make the electrolytes exhibit liquid-like behavior. The plasticizing effect of PU-C8 and PU-C14 electrolytes are more effective than that of PU-C2 electrolyte. Maximum ionic conductivity at room temperature for PU-C8 electrolytes containing 50 wt% LiClO4 reached 1.1 × 10-4 S cm-1. This work provides a new research clue that alkyl quaternary ammonium salts could be used as inherent plasticizers and hence make the system behave like a liquid with high ionic conductivity, while preserving the dimensional stability of the solids.

Calculated and Experimental Vibrational Properties of P700 and the Iron Sulfur Cluster in Photosystem I

NASA Astrophysics Data System (ADS)

Lamichhane, Hari; Hastings, Gary

2009-11-01

Density functional theory (DFT) based vibrational frequency calculations of Fe4S4(SR)4^n- clusters show that the intense iron-sulfur stretching modes lie in the frequency region between 300-400 cm-1. Among them the iron-sulfur ligand (Fe-S^t) stretching modes are more intense and ˜ 30 cm-1 lower in frequency than the iron-sulfur body (Fe-S^b) stretching modes. Calculations in tetrahydrofuran (THF) show that all these iron-sulfur stretching modes of vibration downshift by ˜ 20 cm-1 upon reduction of the molecule. On the other hand, we have not observed any intense bands from chlorophyll a in the frequency region 400 to 320 cm-1 from the calculations. In an attempt to detect modes associated with iron sulfur clusters in PS I we have obtained light induced (P700^+ - P700) FTIR difference spectra for PSI particles from S. 6803 in the far infrared region. We observe difference bands at many frequencies in the 600-300 cm-1 region. Based on our calculations and literature values we claim that the negative bands at 388 cm-1 and 353 cm-1 in the (P700^+ - P700) FTIR difference spectra be assigned to Fe-S^b and Fe-S^t stretching modes of the ground state of the iron-sulfur cluster FB.

An improved approach to identify irradiated spices using electronic nose, FTIR, and EPR spectroscopy.

PubMed

Sanyal, Bhaskar; Ahn, Jae-Jun; Maeng, Jeong-Hwan; Kyung, Hyun-Kyu; Lim, Ha-Kyeong; Sharma, Arun; Kwon, Joong-Ho

2014-09-01

Changes in cumin and chili powder from India resulting from electron-beam irradiation were investigated using 3 analytical methods: electronic nose (E-nose), Fourier transform infrared (FTIR) spectroscopy, and electron paramagnetic resonance (EPR) spectroscopy. The spices had been exposed to 6 to 14 kGy doses recommended for microbial decontamination. E-nose measured a clear difference in flavor patterns of the irradiated spices in comparison with the nonirradiated samples. Principal component analysis further showed a dose-dependent variation. FTIR spectra of the samples showed strong absorption bands at 3425, 3007 to 2854, and 1746 cm(-1). However, both nonirradiated and irradiated spice samples had comparable patterns without any noteworthy changes in functional groups. EPR spectroscopy of the irradiated samples showed a radiation-specific triplet signal at g = 2.006 with a hyper-fine coupling constant of 3 mT confirming the results obtained with the E-nose technique. Thus, E-nose was found to be a potential tool to identify irradiated spices. © 2014 Institute of Food Technologists®

Attenuated total reflectance-FT-IR spectroscopy for gunshot residue analysis: potential for ammunition determination.

PubMed

Bueno, Justin; Sikirzhytski, Vitali; Lednev, Igor K

2013-08-06

The ability to link a suspect to a particular shooting incident is a principal task for many forensic investigators. Here, we attempt to achieve this goal by analysis of gunshot residue (GSR) through the use of attenuated total reflectance (ATR) Fourier transform infrared spectroscopy (FT-IR) combined with statistical analysis. The firearm discharge process is analogous to a complex chemical process. Therefore, the products of this process (GSR) will vary based upon numerous factors, including the specific combination of the firearm and ammunition which was discharged. Differentiation of FT-IR data, collected from GSR particles originating from three different firearm-ammunition combinations (0.38 in., 0.40 in., and 9 mm calibers), was achieved using projection to latent structures discriminant analysis (PLS-DA). The technique was cross (leave-one-out), both internally and externally, validated. External validation was achieved via assignment (caliber identification) of unknown FT-IR spectra from unknown GSR particles. The results demonstrate great potential for ATR-FT-IR spectroscopic analysis of GSR for forensic purposes.

FT-IR spectroscopy characterization of schwannoma: a case study

NASA Astrophysics Data System (ADS)

Ferreira, Isabelle; Neto, Lazaro P. M.; das Chagas, Maurilio José; Carvalho, Luís. Felipe C. S.; dos Santos, Laurita; Ribas, Marcelo; Loddi, Vinicius; Martin, Airton A.

2016-03-01

Schwannoma are rare benign neural neoplasia. The clinical diagnosis could be improved if novel optical techniques are performed. Among these techniques, FT-IR is one of the currently techniques which has been applied for samples discrimination using biochemical information with minimum sample preparation. In this work, we report a case of a schwannoma in the cervical region. A histological examination described a benign process. An immunohistochemically examination demonstrated positivity to anti-S100 protein antibody, indicating a diagnosis of schwannoma. The aim of this analysis was to characterize FT-IR spectrum of the neoplastic and normal tissue in the fingerprint (1000-1800 cm-1) and high wavenumber region (2800-3600 cm-1). The IR spectra were collect from tumor tissue and normal nerve samples by a FT-IR spectrophotometer (Spotlight Perkin Elmer 400, USA) with 64 scans, and resolution of 4 cm-1. A total of twenty spectra were recorded (10 from schwannoma and 10 from nerve). Multivariate Analysis was used to classify the data. Through average and standard deviation analysis we observed that the main spectral change occurs at ≍1600 cm-1 (amide I) and ≍1400 cm-1 (amide III) in the fingerprint region, and in CH2/CH3 protein-lipids and OH-water vibrations for the high wavenumber region. In conclusion, FT-IR could be used as a technique for schwannoma analysis helping to establish specific diagnostic.

[Raman, FTIR spectra and normal mode analysis of acetanilide].

PubMed

Liang, Hui-Qin; Tao, Ya-Ping; Han, Li-Gang; Han, Yun-Xia; Mo, Yu-Jun

2012-10-01

The Raman and FTIR spectra of acetanilide (ACN) were measured experimentally in the regions of 3 500-50 and 3 500-600 cm(-1) respectively. The equilibrium geometry and vibration frequencies of ACN were calculated based on density functional theory (DFT) method (B3LYP/6-311G(d, p)). The results showed that the theoretical calculation of molecular structure parameters are in good agreement with previous report and better than the ones calculated based on 6-31G(d), and the calculated frequencies agree well with the experimental ones. Potential energy distribution of each frequency was worked out by normal mode analysis, and based on this, a detailed and accurate vibration frequency assignment of ACN was obtained.

Assessment of nonenzymatic glycation in protein by FTIR spectroscopy

NASA Astrophysics Data System (ADS)

Otero de Joshi, Virginia; Joshi, Narahari V.; Gil, Herminia; Velasquez, William; Contreras, Silvia; Marquez, Glevis

1999-04-01

Detection of nonenzymatic glycated proteins is a very significant feature in diabetes, aging and related diseases, therefore we have carried out an FTIR spectroscopic study for glycated and native proteins such as (gamma) -globulin, human serum albumin. For this purpose, commercially available proteins were glycated by a usual procedure and their FTIR spectra were recorded together with that of the native ones. In order to follow the changes in time, (gamma) -globulin was glycated during 1, 2, 3, 5 and 8 weeks and their spectra were recorded. Direct verification was obtained by examining a model unit where the -NH2 group was attached to glucose. The spectrum shows a strong peak at 3500 cm-1 confirming the observed variation in time dependent spectra. The general features of the spectra are very similar and there was no additional structure or change in the peaks. This is understandable as not all the lysine residues are glycated, only a small fraction. Glucose is attached to the (epsilon) -amino group of lysine to form Amadori products, and therefore, the vibrational modes corresponding to the (epsilon) -NH2 unit of lysine are expected to be altered. This region exactly lies in the Amide I region of protein structure. Careful investigation of this part, indeed, shows a complex structure originated from alternations of -NH2 group. Thus, the present investigation indicates that an optical approach could be a rapid and effective method to identify the nonenzymatic glycation process.

Structure, spectra and thermal, mechanical, Faraday rotation properties of novel diamagnetic SeO2-PbO-Bi2O3-B2O3 glasses

NASA Astrophysics Data System (ADS)

Chen, Qiuling; Su, Kai; Li, Yantao; Zhao, Zhiwei

2018-06-01

Faraday rotation diamagnetic glass has attracted research attentions in photonics, sensing and magneto optical devices due to their high refractive index, wide transmittance in UV and Fourier transform infrared (FT-IR) range and temperature independent Faraday rotation. Selenite modified heavy metal oxides glasses with composition of xSeO2-(10-x) B2O3-45PbO-45Bi2O3 (x = 0, 1, 5 and 10mol%) and 15%SeO2-40%PbO-45%Bi2O3 have been fabricated by melt-quenching method in present study. The influence of SeO2 on glass forming ability, thermal, mechanical properties and Faraday rotation were evaluated through X-ray Diffraction (XRD), Fourier transforms infrared spectra (FT-IR), Raman, X-ray photoelectron spectroscopy (XPS), differential scanning calorimetry (DSC), Vicker's hardness and Verdet constant measurements. XRD spectra reveal that the good vitrification was achieved for glass with SeO2 amounts ≤10% even without B2O3. FT-IR, Raman and XPS spectra ascertain the existence of characteristic vibration of SeO4, SeO3, PbO4, BiO3 and BO3 units. The incorporation of SeO2 increases the connectivity of glassy network by increasing the Tg, thermal stability and mechanical hardness. The small band gap, high polarizable Se4+ ions and isolated SeO3 units contribute to Faraday rotation improvement.

Elucidation of the atherosclerotic disease process in apo E and wild type mice by vibrational spectroscopy

NASA Astrophysics Data System (ADS)

Adar, Fran; Jelicks, Linda; Naudin, Coralie; Rousseau, Denis; Yeh, Syun-ru

2004-07-01

Raman and FTIR microprobe spectroscopy have been used to characterize the atherosclerotic process in Apo E and wild type mice. The Apo E null mouse is being studied in parallel with a healthy strain as a model of the human atherosclerotic disease. Preliminary Raman microprobe spectra have been recorded from the lumen of the aorta vessels from a normal black mouse (C57BL/6J) and the apo E null mouse fed on a normal chow diet. Spectra were also recorded from another normal mouse fed breeder chow containing a much higher content of fats. In the Raman spectra the fat cells exhibited spectra typical of esterified triglycerides while the wall tissue had spectra dominated by Amide I and III modes and the phenylalanine stretch at 1003 cm-1 of protein. The FTIR spectra showed the typical Amide I and II bands of protein and the strong >C=O stretch of the triglycerides. In addition, there were morphologically distinct regions of the specimens indicating a surprising form of calcification in one very old mouse (wild type), and free fatty acid inclusions in the knock out mouse. The observation of these chemistries provide new information for elucidation of the molecular mechanisms of the development of atherosclerosis.

Molecular structure, vibrational spectra, AIM, HOMO-LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree-Fock and density functional theory

NASA Astrophysics Data System (ADS)

Issaoui, Noureddine; Ghalla, Houcine; Muthu, S.; Flakus, H. T.; Oujia, Brahim

2015-02-01

In this work, the molecular structure, harmonic vibrational frequencies, UV, NBO and AIM of 3-thiophenecarboxilic acid (abbreviated as 3-TCA) monomer and dimer has been investigated. The FT-IR and FT-Raman spectra were recorded. The ground-state molecular geometry and vibrational frequencies have been calculated by using the Hartree-Fock (HF) and density functional theory (DFT)/B3LYP methods and 6-311++G(d,p) as a basis set. The fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with VEDA program. Comparison of the observed fundamental vibrational frequencies of 3-TCA with calculated results by HF and DFT methods indicates that B3LYP is better to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title compound have been constructed. A study on the Mulliken atomic charges, the electronic properties were performed by time-dependent DFT (TD-DFT) approach, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP) and thermodynamic properties have been performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule have been also computed.

Molecular structure, vibrational spectra, AIM, HOMO-LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree-Fock and density functional theory.

PubMed

Issaoui, Noureddine; Ghalla, Houcine; Muthu, S; Flakus, H T; Oujia, Brahim

2015-02-05

In this work, the molecular structure, harmonic vibrational frequencies, UV, NBO and AIM of 3-thiophenecarboxilic acid (abbreviated as 3-TCA) monomer and dimer has been investigated. The FT-IR and FT-Raman spectra were recorded. The ground-state molecular geometry and vibrational frequencies have been calculated by using the Hartree-Fock (HF) and density functional theory (DFT)/B3LYP methods and 6-311++G(d,p) as a basis set. The fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with VEDA program. Comparison of the observed fundamental vibrational frequencies of 3-TCA with calculated results by HF and DFT methods indicates that B3LYP is better to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title compound have been constructed. A study on the Mulliken atomic charges, the electronic properties were performed by time-dependent DFT (TD-DFT) approach, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP) and thermodynamic properties have been performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule have been also computed. Copyright © 2014 Elsevier B.V. All rights reserved.

Data on Molluscan Shells in parts of Nellore Coast, southeast coast of India.

PubMed

Lakshmanna, B; Jayaraju, N; Prasad, T Lakshmi; Sreenivasulu, G; Nagalakshmi, K; Kumar, M Pramod; Madakka, M

2018-02-01

X-ray diffraction (XRD), Scanning Electron Microscope-Energy Dispersive Spectroscopy (SEM-EDS), and Fourier Transform Infrared Spectroscopy (FT-IR), were applied to analyze the organic matrix of two Molluscan shells . The Mollusca shells are mineral structure and calcium carbonate crystallized as aragonite. The FT-IR spectra showed Alkyl Halide, Alkanes, Alcohols, Amides, Aromatic, and Hydroxyl groups in the organic matrix of the whole (organic and mineral) Molluscan shells. SEM images of particles of the two Molluscan shells at different magnifications were taken. The morphologies of the samples show a flake like structures with irregular grains, their sizes are at micrometric scale and the chemical analysis of EDS indicated that the major elements of Cardita and Gastropoda were C, O, and Ca, consistent with the results of XRD analysis. The results of the analysis of the EDS spectra of the shells showed that the content of most of the powder composition of shells is the element carbon, calcium oxygen, aluminium, and lead peaks that appear on the Cardita and Gastropoda and shells powders tap EDS spectra. The present work examined organic matrix of the selected shells of the heavily polluted and light polluted sites, along Nellore Coast, South East Coast of India. The heavily polluted sites have significantly thickened shells. The data demonstrated the sensitivity of this abundant and widely distributed intertidal fragile environment.

Molecular structure, vibrational, electronic and thermal properties of 4-vinylcyclohexene by quantum chemical calculations

NASA Astrophysics Data System (ADS)

Nagabalasubramanian, P. B.; Periandy, S.; Karabacak, Mehmet; Govindarajan, M.

2015-06-01

The solid phase FT-IR and FT-Raman spectra of 4-vinylcyclohexene (abbreviated as 4-VCH) have been recorded in the region 4000-100 cm-1. The optimized molecular geometry and vibrational frequencies of the fundamental modes of 4-VCH have been precisely assigned and analyzed with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method at 6-311++G(d,p) level basis set. The theoretical frequencies were properly scaled and compared with experimentally obtained FT-IR and FT-Raman spectra. Also, the effect due the substitution of vinyl group on the ring vibrational frequencies was analyzed and a detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated total energy distribution (TED). The time dependent DFT (TD-DFT) method was employed to predict its electronic properties, such as electronic transitions by UV-Visible analysis, HOMO and LUMO energies, molecular electrostatic potential (MEP) and various global reactivity and selectivity descriptors (chemical hardness, chemical potential, softness, electrophilicity index). Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Atomic charges obtained by Mulliken population analysis and NBO analysis are compared. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures are also calculated.

Predicting enteric methane emission of dairy cows with milk Fourier-transform infrared spectra and gas chromatography-based milk fatty acid profiles.

PubMed

van Gastelen, S; Mollenhorst, H; Antunes-Fernandes, E C; Hettinga, K A; van Burgsteden, G G; Dijkstra, J; Rademaker, J L W

2018-06-01

The objective of the present study was to compare the prediction potential of milk Fourier-transform infrared spectroscopy (FTIR) for CH 4 emissions of dairy cows with that of gas chromatography (GC)-based milk fatty acids (MFA). Data from 9 experiments with lactating Holstein-Friesian cows, with a total of 30 dietary treatments and 218 observations, were used. Methane emissions were measured for 3 consecutive days in climate respiration chambers and expressed as production (g/d), yield (g/kg of dry matter intake; DMI), and intensity (g/kg of fat- and protein-corrected milk; FPCM). Dry matter intake was 16.3 ± 2.18 kg/d (mean ± standard deviation), FPCM yield was 25.9 ± 5.06 kg/d, CH 4 production was 366 ± 53.9 g/d, CH 4 yield was 22.5 ± 2.10 g/kg of DMI, and CH 4 intensity was 14.4 ± 2.58 g/kg of FPCM. Milk was sampled during the same days and analyzed by GC and by FTIR. Multivariate GC-determined MFA-based and FTIR-based CH 4 prediction models were developed, and subsequently, the final CH 4 prediction models were evaluated with root mean squared error of prediction and concordance correlation coefficient analysis. Further, we performed a random 10-fold cross validation to calculate the performance parameters of the models (e.g., the coefficient of determination of cross validation). The final GC-determined MFA-based CH 4 prediction models estimate CH 4 production, yield, and intensity with a root mean squared error of prediction of 35.7 g/d, 1.6 g/kg of DMI, and 1.6 g/kg of FPCM and with a concordance correlation coefficient of 0.72, 0.59, and 0.77, respectively. The final FTIR-based CH 4 prediction models estimate CH 4 production, yield, and intensity with a root mean squared error of prediction of 43.2 g/d, 1.9 g/kg of DMI, and 1.7 g/kg of FPCM and with a concordance correlation coefficient of 0.52, 0.40, and 0.72, respectively. The GC-determined MFA-based prediction models described a greater part of the observed variation in CH 4 emission than did the FTIR-based models. The cross validation results indicate that all CH 4 prediction models (both GC-determined MFA-based and FTIR-based models) are robust; the difference between the coefficient of determination and the coefficient of determination of cross validation ranged from 0.01 to 0.07. The results indicate that GC-determined MFA have a greater potential than FTIR spectra to estimate CH 4 production, yield, and intensity. Both techniques hold potential but may not yet be ready to predict CH 4 emission of dairy cows in practice. Additional CH 4 measurements are needed to improve the accuracy and robustness of GC-determined MFA and FTIR spectra for CH 4 prediction. Copyright © 2018 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

FTIR Study of the Photoactivation Process of Xenopus (6-4) Photolyase†

PubMed Central

Yamada, Daichi; Zhang, Yu; Iwata, Tatsuya; Hitomi, Kenichi; Getzoff, Elizabeth D.; Kandori, Hideki

2012-01-01

Photolyases (PHRs) are blue-light activated DNA repair enzymes that maintain genetic integrity by reverting UV-induced photoproducts into normal bases. The FAD chromophore of PHRs has four different redox states: oxidized (FADox), anion radical (FAD•−), neutral radical (FADH•) and fully reduced (FADH−). We combined difference Fourier-transform infrared (FTIR) spectroscopy with UV-visible spectroscopy to study the detailed photoactivation process of Xenopus (6-4) PHR. Two photons produce the enzymatically active, fully reduced PHR from oxidized FAD: FADox is converted to semiquinone via light-induced one-electron and one-proton transfers, and then to FADH− by light-induced one-electron transfer. We successfully trapped FAD•− at 200 K, where electron transfer occurs, but proton transfer does not. UV-visible spectroscopy following 450-nm illumination of FADox at 277 K defined the FADH•/FADH− mixture and allowed calculation of difference FTIR spectra among the four redox states. The absence of a characteristic C=O stretching vibration indicated that the proton donor is not a protonated carboxylic acid. Structural changes in Trp and Tyr are suggested from UV-visible and FTIR analysis of FAD•− at 200 K. Spectral analysis of amide-I vibrations revealed structural perturbation of the protein’s β-sheet during initial electron transfer (FAD•− formation), transient increase in α-helicity during proton transfer (FADH• formation) and reversion to the initial amide-I signal following subsequent electron transfer (FADH− formation). Consequently, in (6-4) PHR, unlike cryptochrome-DASH, formation of enzymatically active FADH− did not perturb α-helicity. Protein structural changes in the photoactivation of (6-4) PHR are discussed on the basis of the present FTIR observations. PMID:22747528

Quantitative analysis of H2O and CO2 in cordierite using polarized FTIR spectroscopy

NASA Astrophysics Data System (ADS)

Della Ventura, Giancarlo; Radica, Francesco; Bellatreccia, Fabio; Cavallo, Andrea; Capitelli, Francesco; Harley, Simon

2012-11-01

We report a FTIR (Fourier transform infrared) study of a set of cordierite samples from different occurrence and with different H2O/CO2 content. The specimens were fully characterized by a combination of techniques including optical microscopy, single-crystal X-ray diffraction, EMPA (electron microprobe analysis), SIMS (secondary ion mass spectrometry), and FTIR spectroscopy. All cordierites are orthorhombic Ccmm. According to the EMPA data, the Si/Al ratio is always close to 5:4; X Mg ranges from 76.31 to 96.63, and additional octahedral constituents occur in very small amounts. Extraframework K and Ca are negligible, while Na reaches the values up to 0.84 apfu. SIMS shows H2O up to 1.52 and CO2 up to 1.11 wt%. Optically transparent single crystals were oriented using the spindle stage and examined by FTIR micro-spectroscopy under polarized light. On the basis of the polarizing behaviour, the observed bands were assigned to water molecules in two different orientations and to CO2 molecules in the structural channels. The IR spectra also show the presence of small amounts of CO in the samples. Refined integrated molar absorption coefficients were calibrated for the quantitative microanalysis of both H2O and CO2 in cordierite based on single-crystal polarized-light FTIR spectroscopy. For H2O the integrated molar coefficients for type I and type II water molecules (ν3 modes) were calculated separately and are [I]ɛ = 5,200 ± 700 l mol-1 cm-2 and [II]ɛ = 13,000 ± 3,000 l mol-1 cm-2, respectively. For CO2 the integrated coefficient is \\varepsilon_{{{{CO}}_{ 2} }} = 19,000 ± 2,000 l mol-1 cm-2.

An insight into the metal coordination and spectroscopic properties of artistic Fe and Fe/Cu logwood inks

NASA Astrophysics Data System (ADS)

Bronzato, Maddalena; Zoleo, Alfonso; Biondi, Barbara; Centeno, Silvia A.

2016-01-01

Fe- and Fe/Cu-based logwood inks were synthesized following recipes in nineteenth and early twentieth century manuals and were characterized by EPR, ESI-MS, FTIR, and Raman spectroscopies. This multi-technique approach allowed us to shed light on the structures of the complexes responsible for the inks' colors and to obtain vibrational signatures that can be used to identify the different inks in works of art and in historic documents. Information on the nature and chemical properties of the complexes formed between a dye and a mordant is important as these determine, at least in part, their lightfastness. EPR permitted to determine the coordination environment of the metallic ions. The results of the ESI-MS analysis demonstrated, for the first time, the breakdown of the hematein molecule during the ink preparation, and that the colorants are formed by the complexation of the metallic ions by hematein breakdown products, mainly catechol and/or bicyclic compounds. The FTIR spectra obtained were found to be dominated by bands due to the binding medium and sulfates used as reagents. The Raman analysis showed that the characteristic features for the different inks studied depend on the historic recipe used, attesting to the challenges that their identification and characterization in works of art present. In the Raman spectra of the inks applied on paper, broadening of bands in the 750-400 cm- 1 range are observed when compared to the spectra of the inks' powders, possibly due to the interaction of the compounds with the cellulose in the substrate.

Co-electrospun poly(ɛ-caprolactone)/cellulose nanofibers-fabrication and characterization.

PubMed

Ahmed, Farooq; Saleemi, Sidra; Khatri, Zeeshan; Abro, Muhammad Ishaque; Kim, Ick-Soo

2015-01-22

We report fabrication of poly (ɛ-caprolactone) (PCL)/cellulose (CEL) nanofiber blends via co-electrospinning for the possible use as biofilters and biosensor strips. Five different ratios of PCL to CEL were fabricated to investigate the wicking behavior. The cellulose acetate (CA) was taken as precursor to make cellulose nanofibers. Double nozzles were employed for jetting constituent polymers toward collector drum independently and resultant nanofibers webs were deacetylated in aqueous alkaline solution to convert CA into CEL as confirmed by FTIR spectra. FTIR further revealed that there is no effect of deacetylation on PCL nanofiber. The morphology of each blend webs under SEM showed uniform and bead-free nanofibers. Wicking behavior for five different ratios of PCL/CEL suggested that increasing CEL ratio in the blend enhanced the wicking front height; however, X-ray diffraction patterns of PCL/CEL showed a slight decrease in crystallinity. Copyright © 2014 Elsevier Ltd. All rights reserved.

Effects of Gamma Irradiation on Polyvinylidene Fluoride Thin Films

NASA Astrophysics Data System (ADS)

Madivalappa, Shivaraj; Jali, V. M.

2018-02-01

Polyvinylidene fluoride thin films were synthesized by Sol-Gel method with spin rate of 3000 rpm for 30 sec on ITO glass substrates and were annealed at 170 C. The films were irradiated by Gamma radiation with different doses (10, 30, 40 and 50 kGy). XRD and FTIR spectra have been obtained to identify the presence of α / β phases. Mean crystallite size was calculated by Scherer’s equation. Different vibrational bands were identified and percentage of β phase was determined by FTIR analysis. Optical properties like band gap, refractive index, optical activation energy have been determined. Surface morphology and compositions of pristine and gamma irradiated PVDF thin films were confirmed respectively, by SEM and Energy dispersive X-ray analysis. The comparison of the structural and optical optical properties of pristine PVDF polymer film has been made with those of the Gamma irradiated films.

Propellant's differentiation using FTIR-photoacoustic detection for forensic studies of improvised explosive devices.

PubMed

Álvarez, Ángela; Yáñez, Jorge; Contreras, David; Saavedra, Renato; Sáez, Pedro; Amarasiriwardena, Dulasiri

2017-11-01

The use of propellant for making improvised explosive devices (IED) is an incipient criminal practice. Propellant can be used as initiator in explosive mixtures along with other components such as coal, ammonium nitrate, sulfur, etc. The identification of the propellant's brand used in homemade explosives can provide additional forensic information of this evidence. In this work, four of the most common propellant brands were characterized by Fourier-transform infrared photoacoustic spectroscopy (FTIR-PAS) which is a non-destructive micro-analytical technique. Spectra shows characteristic signals of typical compounds in the propellants, such as nitrocellulose, nitroglycerin, guanidine, diphenylamine, etc. The differentiation of propellant components was achieved by using FTIR-PAS combined with chemometric methods of classification. Principal component analysis (PCA) and soft independent modelling of class analogy (SIMCA) were used to achieve an effective differentiation and classification (100%) of propellant brands. Furthermore, propellant brand differentiation was also assessed using partial least squares discriminant analyses (PLS-DA) by leave one out cross (∼97%) and external (∼100%) validation method. Our results show the ability of FTIR-PAS combined with chemometric analysis to identify and differentiate propellant brands in different explosive formulations of IED. Copyright © 2017 Elsevier B.V. All rights reserved.

Spectroscopic (FT-IR, FT-Raman, UV absorption, 1H and 13C NMR) and theoretical (in B3LYP/6-311++G** level) studies on alkali metal salts of caffeic acid.

PubMed

Świsłocka, Renata

2013-01-01

The effect of some metals on the electronic system of benzoic and nicotinic acids has recently been investigated by IR, Raman and UV spectroscopy [1-3]. Benzoic and nicotinic acids are regarded model systems representing a wide group of aromatic ligands which are incorporated into enzymes. In this work the FT-IR (in solid state and in solution), FT-Raman, UV absorption and (1)H and (13)C NMR spectra of caffeic acid (3,4-dihydroxycinnamic acid) and its salts with lithium, sodium, potassium, rubidium and caesium were registered, assigned and analyzed. The effect of alkali metals on the electronic system of ligands was discussed. Studies of differences in the number and position of bands from the IR, Raman, UV absorption spectra and chemical shifts from NMR spectra allowed to conclude on the distribution of electronic charge in the molecules, the delocalization energy of π electrons and the reactivity of ligands in metal complexes. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G** basis set. Bond lengths, angles and dipole moments for the optimized structures of caffeic acid and lithium, sodium, potassium caffeinates were also calculated. The theoretical wavenumbers and intensities of IR spectra were obtained. The calculated parameters were compared to the experimental characteristics of investigated compounds. Microbial activity of studied compounds was tested against Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus and Proteus vulgaris. Copyright © 2012 Elsevier B.V. All rights reserved.

Combination of synchrotron radiation-based Fourier transforms infrared microspectroscopy and confocal laser scanning microscopy to understand spatial heterogeneity in aquatic multispecies biofilms.

PubMed

Reuben, Sheela; Banas, Krzysztof; Banas, Agnieszka; Swarup, Sanjay

2014-11-01

Understanding the spatial heterogeneity within environmental biofilms can provide an insight into compartmentalization of different functions in biofilm communities. We used a non-destructive and label-free method by combining Synchrotron Radiation-based Fourier Transform Infrared Microspectroscopy (SR-FTIR) with Confocal Laser Scanning Microscopy (CLSM) to distinguish the spatial chemical changes within multispecies biofilms grown from natural storm waters in flow cells. Among the different surfaces tested for biofilm growth and optimal imaging, mylar membranes were most suited and it enabled successful spatial infrared imaging of natural biofilms for obtaining reliable and interpretable FTIR spectra. Time series analysis of biofilm growth showed that influx of water during biofilm growth, results in significant changes in biofilm formation. Early biofilms showed active nutrient acquisition and desiccation tolerance mechanisms corresponding with accumulation of secreted proteins. Statistical approach used for the evaluation of chemical spectra allowed for clustering and classification of various regions of the biofilm. Microheterogeneity was observed in the polymeric components of the biofilm matrix, including cellulose, glycocalyx and dextran-like molecules. Fructan and glycan-rich regions were distinguishable and glycocalyx was abundant in the strongly adhering peripheral regions of biofilms. Inner core showed coexistence of oxygen dimers and ferrihydrite that will likely support growth of Fe (II)-oxidising bacteria. The combined SR-FTIR microspectroscopy and CSLM approach for complex natural biofilms described here will be useful both in understanding heterogeneity of matrix components and in correlating functions of juxtaposed microbial species in complex natural biofilms with physicochemical microenvironment to which they are exposed. Copyright © 2014 Elsevier Ltd. All rights reserved.

The structural and spectroscopic investigation of 2-chloro-3-methylquinoline by DFT method and UV-Vis, NMR and vibrational spectral techniques combined with molecular docking analysis

NASA Astrophysics Data System (ADS)

Kose, Etem; Atac, Ahmet; Bardak, Fehmi

2018-07-01

This study comprises the structural and spectroscopic evaluation of a quinoline derivative, 2-chloro-3-methylquinoline (2Cl3MQ), via UV-Vis, 1H and 13C NMR, FT-IR and FT-Raman techniques experimentally, theoretically with DFT and TD-DFT quantum chemical calculations at B3LYP/6-311++G (d, p) level of theory, and investigation of the in silico pharmaceutical potent of 2Cl3MQ in comparison to 2ClnMQ (n = 3,4,7,8,9,10) substituted quinolines. The experimental measurements were recorded as follows; UV-vis spectra were obtained in the range of 200-400 nm in the water and ethanol solvents. 1H and 13C NMR spectra were recorded in CDCl3. Vibrational spectra were obtained in the region of 4000-400 cm-1 and 3500-10 cm-1 for FT-IR and FT-Raman spectra, respectively. Structural and spectroscopic features obtained through theoretical evaluations include: electrostatic features, atomic charges and molecular electrostatic potential surface, the frontier molecular orbital characteristics, the density of states and their overlapping nature, the electronic transition properties, thermodynamical and nonlinear optical characteristics, and predicted UV-Vis, 1H and 13C NMR, FT-IR and FT-Raman spectra. Ligand-enzyme interactions of 2ClnMQ (n = 3,4,7,8,9,10) substituted quinolines with Malate Synthase from Mycobacterium Tuberculosis (MtbMS) were investigated via molecular docking. The role of position of methyl substitution on the inhibitor character of the ligands was discussed on the basis of noncovalent interaction profiles.

A novel tridentate Schiff base dioxo-molybdenum(VI) complex: synthesis, experimental and theoretical studies on its crystal structure, FTIR, UV-visible, ¹H NMR and ¹³C NMR spectra.

PubMed

Saheb, Vahid; Sheikhshoaie, Iran; Stoeckli-Evans, Helen

2012-09-01

A new dioxo-molybdenum(VI) complex [MoO(2)(L)(H(2)O)] has been synthesized, using 5-methoxy 2-[(2-hydroxypropylimino)methyl]phenol as tridentate ONO donor Schiff base ligand (H(2)L) and MoO(2)(acac)(2). The yellow crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FTIR), UV-visible, (1)H NMR and (13)C NMR spectra. Electronic structure calculations at the B3LYP and PW91PW91 levels of theory are performed to optimize the molecular geometry and to calculate the UV-visible, FTIR, (1)H NMR and (13)C NMR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TDDFT) method is used to calculate the electronic transitions of the complex. All theoretical methods can well reproduce the structure of the compound. The (1)H NMR shielding tensors computed at the B3LYP/DGDZVP level of theory is in agreement with experimental (1)H NMR spectra. However, the (13)C NMR shielding tensors computed at the B3LYP level, employing a combined basis set of DGDZVP for Mo and 6-31+G(2df,p) for other atoms, are in better agreement with experimental (13)C NMR spectra. The electronic transitions calculated at the B3LYP/DGDZVP level by using TD-DFT method is in accordance with the observed UV-visible spectrum of the compound. Copyright © 2012 Elsevier B.V. All rights reserved.

An FTIR point sensor for identifying chemical WMD and hazardous materials

NASA Astrophysics Data System (ADS)

Norman, Mark L.; Gagnon, Aaron M.; Reffner, John A.; Schiering, David W.; Allen, Jeffrey D.

2004-03-01

A new point sensor for identifying chemical weapons of mass destruction and other hazardous materials based on Fourier transform infrared (FT-IR) spectroscopy is presented. The sensor is a portable, fully functional FT-IR system that features a miniaturized Michelson interferometer, an integrated diamond attenuated total reflection (ATR) sample interface, and an embedded on-board computer. Samples are identified by an automated search algorithm that compares their infrared spectra to digitized databases that include reference spectra of nerve and blister agents, toxic industrial chemicals, and other hazardous materials. The hardware and software are designed for use by technicians with no background in infrared spectroscopy. The unit, which is fully self-contained, can be hand-carried and used in a hot zone by personnel in Level A protective gear, and subsequently decontaminated by spraying or immersion. Wireless control by a remote computer is also possible. Details of the system design and performance, including results of field validation tests, are discussed.

FTIR studies of gluten matrix dehydration after fibre polysaccharide addition.

PubMed

Nawrocka, Agnieszka; Krekora, Magdalena; Niewiadomski, Zbigniew; Miś, Antoni

2018-06-30

FTIR spectroscopy was used to determine changes in secondary structure, as well as water state, in gluten and model doughs supplemented by four fibre polysaccharides (microcrystalline cellulose, inulin, apple pectin and citrus pectin). The gluten and model doughs were obtained from commercially available wheat gluten and model flour, respectively. The polysaccharides were used in five concentrations: 3%, 6%, 9%, 12% and 18%. Analysis of the FTIR spectra indicated that polysaccharides could be divided into two groups: first - microcrystalline cellulose and inulin, second - apple and citrus pectins that induced opposite structural changes. Changes in secondary structure concern mainly β-sheets and β-turns that form aggregated β-structures, suggesting dehydration of the gluten matrix as a result of competition for water between gluten proteins and polysaccharides. Moreover, the positive band at ca. 1226 cm -1 in the spectra of pectin-modified samples indicates formation of 'ether' type hydrogen bonds between gluten proteins and pectins. Copyright © 2018 Elsevier Ltd. All rights reserved.

FTIR, FT-Raman, FT-NMR and quantum chemical investigations of 3-acetylcoumarin.

PubMed

Arjunan, V; Sakiladevi, S; Marchewka, M K; Mohan, S

2013-05-15

3-Acetylcoumarin (3AC) was synthesised by a Knoevenagel reaction. Conformational analysis using the B3LYP method was also carried out to determine the most stable conformation of the compound. FTIR and FT-Raman spectra of 3AC have been recorded in the range 4000-400 and 4000-100 cm(-1), respectively. (1)H and (13)C NMR spectra have also been recorded. The complete vibrational assignment and analysis of the fundamental modes of the compound were carried out using the experimental FTIR and FT-Raman data and quantum mechanical studies. The experimental vibrational frequencies were compared with the wavenumbers obtained theoretically from the DFT-B3LYP/B3PW91 gradient calculations employing the standard 6-31G(**), high level 6-311++G(**) and cc-pVTZ basis sets for optimised geometry of the compound. The frontier molecular orbital energies of the compound are determined by DFT method. Copyright © 2013 Elsevier B.V. All rights reserved.

Application of FTIR spectroscopy to the characterization of archeological wood.

PubMed

Traoré, Mohamed; Kaal, Joeri; Martínez Cortizas, Antonio

2016-01-15

Two archeological wood samples were studied by attenuated total reflectance Fourier transform infrared (FTIR-ATR) spectroscopy. They originate from a shipwreck in Ribadeo Bay in the northwest of Spain and from a beam wood of an old nave of the Cathedral of Segovia in the central Spain. Principal component analysis was applied to the transposed data matrix (samples as columns and spectral bands as rows) of 43 recorded spectra (18 in the shipwreck and 25 in the beam wood). The results showed differences between the two samples, with a larger proportion of carbohydrates and smaller proportion of lignin in the beam than in the shipwreck wood. Within the beam wood, lignin content was significantly lower in the recent than the old tree rings (P=0.005). These variations can be attributed to species differences between the two woods (oak and pine respectively), with a mixture of guaiacyl and syringyl in hardwood lignin, whereas softwood lignin consists almost exclusively of guaiacyl moieties. The influence of environmental conditions on the FTIR fingerprint was probably reflected by enhanced oxidation of lignin in aerated conditions (beam wood) and hydrolysis of carbohydrates in submerged-anoxic conditions (shipwreck wood). Molecular characterization by analytical pyrolysis of selected samples from each wood type confirmed the interpretation of the mechanisms behind the variability in wood composition obtained by the FTIR-ATR. Copyright © 2015 Elsevier B.V. All rights reserved.

Identification of different species of Bacillus isolated from Nisargruna Biogas Plant by FTIR, UV-Vis and NIR spectroscopy

NASA Astrophysics Data System (ADS)

Ghosh, S. B.; Bhattacharya, K.; Nayak, S.; Mukherjee, P.; Salaskar, D.; Kale, S. P.

2015-09-01

Definitive identification of microorganisms, including pathogenic and non-pathogenic bacteria, is extremely important for a wide variety of applications including food safety, environmental studies, bio-terrorism threats, microbial forensics, criminal investigations and above all disease diagnosis. Although extremely powerful techniques such as those based on PCR and microarrays exist, they require sophisticated laboratory facilities along with elaborate sample preparation by trained researchers. Among different spectroscopic techniques, FTIR was used in the 1980s and 90s for bacterial identification. In the present study five species of Bacillus were isolated from the aerobic predigester chamber of Nisargruna Biogas Plant (NBP) and were identified to the species level by biochemical and molecular biological (16S ribosomal DNA sequence) methods. Those organisms were further checked by solid state spectroscopic absorbance measurements using a wide range of electromagnetic radiation (wavelength 200 nm to 25,000 nm) encompassing UV, visible, near Infrared and Infrared regions. UV-Vis and NIR spectroscopy was performed on dried bacterial cell suspension on silicon wafer in specular mode while FTIR was performed on KBr pellets containing the bacterial cells. Consistent and reproducible species specific spectra were obtained and sensitivity up to a level of 1000 cells was observed in FTIR with a DTGS detector. This clearly shows the potential of solid state spectroscopic techniques for simple, easy to implement, reliable and sensitive detection of bacteria from environmental samples.

Application of FTIR spectroscopy to the characterization of archeological wood

NASA Astrophysics Data System (ADS)

Traoré, Mohamed; Kaal, Joeri; Martínez Cortizas, Antonio

2016-01-01

Two archeological wood samples were studied by attenuated total reflectance Fourier transform infrared (FTIR-ATR) spectroscopy. They originate from a shipwreck in Ribadeo Bay in the northwest of Spain and from a beam wood of an old nave of the Cathedral of Segovia in the central Spain. Principal component analysis was applied to the transposed data matrix (samples as columns and spectral bands as rows) of 43 recorded spectra (18 in the shipwreck and 25 in the beam wood). The results showed differences between the two samples, with a larger proportion of carbohydrates and smaller proportion of lignin in the beam than in the shipwreck wood. Within the beam wood, lignin content was significantly lower in the recent than the old tree rings (P = 0.005). These variations can be attributed to species differences between the two woods (oak and pine respectively), with a mixture of guaiacyl and syringyl in hardwood lignin, whereas softwood lignin consists almost exclusively of guaiacyl moieties. The influence of environmental conditions on the FTIR fingerprint was probably reflected by enhanced oxidation of lignin in aerated conditions (beam wood) and hydrolysis of carbohydrates in submerged-anoxic conditions (shipwreck wood). Molecular characterization by analytical pyrolysis of selected samples from each wood type confirmed the interpretation of the mechanisms behind the variability in wood composition obtained by the FTIR-ATR.

Triglyceride dependent differentiation of obesity in adipose tissues by FTIR spectroscopy coupled with chemometrics.

PubMed

Kucuk Baloglu, Fatma; Baloglu, Onur; Heise, Sebastian; Brockmann, Gudrun; Severcan, Feride

2017-10-01

The excess deposition of triglycerides in adipose tissue is the main reason of obesity and causes excess release of fatty acids to the circulatory system resulting in obesity and insulin resistance. Body mass index and waist circumference are not precise measure of obesity and obesity related metabolic diseases. Therefore, in the current study, it was aimed to propose triglyceride bands located at 1770-1720 cm -1 spectral region as a more sensitive obesity related biomarker using the diagnostic potential of Fourier Transform Infrared (FTIR) spectroscopy in subcutaneous (SCAT) and visceral (VAT) adipose tissues. The adipose tissue samples were obtained from 10 weeks old male control (DBA/2J) (n = 6) and four different obese BFMI mice lines (n = 6 per group). FTIR spectroscopy coupled with hierarchical cluster analysis (HCA) and principal component analysis (PCA) was applied to the spectra of triglyceride bands as a diagnostic tool in the discrimination of the samples. Successful discrimination of the obese, obesity related insulin resistant and control groups were achieved with high sensitivity and specificity. The results revealed the power of FTIR spectroscopy coupled with chemometric approaches in internal diagnosis of abdominal obesity based on the spectral differences in the triglyceride region that can be used as a spectral marker. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Discrimination of cultivation ages and cultivars of ginseng leaves using Fourier transform infrared spectroscopy combined with multivariate analysis

PubMed Central

Kwon, Yong-Kook; Ahn, Myung Suk; Park, Jong Suk; Liu, Jang Ryol; In, Dong Su; Min, Byung Whan; Kim, Suk Weon

2013-01-01

To determine whether Fourier transform (FT)-IR spectral analysis combined with multivariate analysis of whole-cell extracts from ginseng leaves can be applied as a high-throughput discrimination system of cultivation ages and cultivars, a total of total 480 leaf samples belonging to 12 categories corresponding to four different cultivars (Yunpung, Kumpung, Chunpung, and an open-pollinated variety) and three different cultivation ages (1 yr, 2 yr, and 3 yr) were subjected to FT-IR. The spectral data were analyzed by principal component analysis and partial least squares-discriminant analysis. A dendrogram based on hierarchical clustering analysis of the FT-IR spectral data on ginseng leaves showed that leaf samples were initially segregated into three groups in a cultivation age-dependent manner. Then, within the same cultivation age group, leaf samples were clustered into four subgroups in a cultivar-dependent manner. The overall prediction accuracy for discrimination of cultivars and cultivation ages was 94.8% in a cross-validation test. These results clearly show that the FT-IR spectra combined with multivariate analysis from ginseng leaves can be applied as an alternative tool for discriminating of ginseng cultivars and cultivation ages. Therefore, we suggest that this result could be used as a rapid and reliable F1 hybrid seed-screening tool for accelerating the conventional breeding of ginseng. PMID:24558311

A new tridentate Schiff base Cu(II) complex: synthesis, experimental and theoretical studies on its crystal structure, FT-IR and UV-Visible spectra.

PubMed

Saheb, Vahid; Sheikhshoaie, Iran; Setoodeh, Nasim; Rudbari, Hadi Amiri; Bruno, Giuseppe

2013-06-01

A new Cu(II) complex [Cu(L)(NCS)] has been synthesized, using 1-(N-salicylideneimino)-2-(N,N-methyl)-aminoethane as tridentate ONN donor Schiff base ligand (HL). The dark green crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FT-IR) and UV-Visible spectra. Electronic structure calculations at the B3LYP and MP2 levels of theory are performed to optimize the molecular geometry and to calculate the UV-Visible and FT-IR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TD-DFT) method is used to calculate the electronic transitions of the complex. A scaling factor of 1.015 is obtained for vibrational frequencies computed at the B3LYP level using basis sets 6-311G(d,p). It is found that solvent has a profound effect on the electronic absorption spectrum. The UV-Visible spectrum of the complex recorded in DMSO and DMF solution can be correctly predicted by a model in which DMSO and DMF molecules are coordinated to the central Cu atom via their oxygen atoms. Copyright © 2013 Elsevier B.V. All rights reserved.

Spectroscopic (FT-IR, FT-Raman, NMR and UV-Visible) and quantum chemical studies of molecular geometry, Frontier molecular orbital, NLO, NBO and thermodynamic properties of salicylic acid.

PubMed

Suresh, S; Gunasekaran, S; Srinivasan, S

2014-11-11

The solid phase FT-IR and FT-Raman spectra of 2-hydroxybenzoic acid (salicylic acid) have been recorded in the region 4000-400 and 4000-100 cm(-1) respectively. The optimized molecular geometry and fundamental vibrational frequencies are interpreted with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method and a comparative study between Hartree Fork (HF) method at 6-311++G(d,p) level basis set. The calculated harmonic vibrational frequencies are scaled and they are compared with experimentally obtained FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated potential energy distribution (PED). The time dependent DFT method is employed to predict its absorption energy and oscillator strength. The linear polarizability (α) and the first order hyper polarizability (β) values of the investigated molecule have been computed. The electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) are also performed. Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Published by Elsevier B.V.

[Biosorption of Radionuclide Uranium by Deinococcus radiodurans].

PubMed

Yang, Jie; Dong, Fa-qin; Dai, Qun-wei; Liu, Ming-xue; Nie, Xiao-qin; Zhang, Dong; Ma, Jia-lin; Zhou, Xian

2015-04-01

As a biological adsorbent, Living Deinococcus radiodurans was used for removing radionuclide uranium in the aqueous solution. The effect factors on biosorption of radionuclide uranium were researched in the present paper, including solution pH values and initial uranium concentration. Meanwhile, the biosorption mechanism was researched by the method of FTIR and SEM/EDS. The results show that the optimum conditions for biosorption are as follows: pH = 5, co = 100 mg · L(-1) and the maximum biosorption capacity is up to 240 mgU · g(-1). According to the SEM results and EDXS analysis, it is indicated that the cell surface is attached by lots of sheet uranium crystals, and the main biosorpiton way of uranium is the ion exchange or surface complexation. Comparing FTIR spectra and FTIR fitting spectra before and after biosorption, we can find that the whole spectra has a certain change, particularly active groups (such as amide groups of the protein, hydroxy, carboxyl and phosphate group) are involved in the biosorption process. Then, there is a new peak at 906 cm(-1) and it is a stretching vibration peak of UO2(2+). Obviously, it is possible that as an anti radiation microorganism, Deinococcus radiodurans could be used for removing radionuclide uranium in radiation environment.

Determination of Structural and Vibrational Properties of 5-QUINOLINECARBOXALDEHYDE Using Experimental Ft-Ir Ft-Raman Techniques and Theoretical HF and DFT Methods

NASA Astrophysics Data System (ADS)

Kumru, Mustafa; Kocademir, Mustafa; Bardakci, Tayyibe

2013-06-01

Quinoline derivatives have been used in several pharmaceuticals. They have vital roles in regulating the functions of DNA and cancerous cells. It's necessary to determine the structures and spectroscopic properties of quinoline derivates. In this study, the FT-IR (including mid and far regions) and FT-Raman spectra of 5-quinolinecarboxaldehyde have been investigated. Hartree-Fock (HF) and density functional B3LYP calculations have also been employed with the 6-311++G(d,p) basis set for investigating the structural and spectroscopic properties of the cis and trans conformers of 5-quinolinecarboxaldehyde. Experimental and theoretical results have been compared and the results are in good agreement with each other. Keywords: 5-quinolinecarboxaldehyde; Vibrational Spectroscopy; FT-IR spectra; FT-Raman spectra; Vibrational Modes; HF; DFT [1] V. Kucuk, A. Altun, M. Kumru, Spectrochim. Acta Part A 85(2012)92-98 [2] M. Kumru, V. Kucuk, T. Bardakci, Spectrochim. Acta Part A 90(2012)28-34 [3] M. Kumru, V. Kucuk, M. Kocademir, Spectrochim. Acta Part A, 96 (2012) 242-251 We thank the Turkish Scientific and Technical Research Council (TUBITAK) for their financial support through National Postdoctoral Research Scholarship Programme and Scientific Research Fund of Fatih University under the project number P50011001 G (1457).

Effective Use of Molecular Recognition in Gas Sensing: Results from Acoustic Wave and In-Situ FTIR Measurements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bodenhofer, K,; Gopel, W.; Hierlemann, A.

To probe directly the analyte/film interactions that characterize molecular recognition in gas sensors, we recorded changes to the in-situ surface vibrational spectra of specifically fictionalized surface acoustic wave (SAW) devices concurrently with analyte exposure and SAW measurement of the extent of sorption. Fourier-lmnsform infrared external- reflectance spectra (FTIR-ERS) were collected from operating 97-MH2 SAW delay lines during exposure to a range of analytes as they interacted with thin-film coatings previously shown to be selective: cyclodextrins for chiral recognition, Ni-camphorates for Lewis bases such as pyridine and organophosphonates, and phthalocyanines for aromatic compounds. In most cases where specific chemical interactions-metal coordination,more » "cage" compound inclusion, or z stacking-were expected, analyte dosing caused distinctive changes in the IR spectr~ together with anomalously large SAW sensor responses. In contrast, control experiments involving the physisorption of the same analytes by conventional organic polymers did not cause similar changes in the IR spectra, and the SAW responses were smaller. For a given conventional polymer, the partition coefficients (or SAW sensor signals) roughly followed the analyte fraction of saturation vapor pressure. These SAW/FTIR results support earlier conclusions derived from thickness-shear mode resonator data.« less

Study of melanoma invasion by FTIR spectroscopy

NASA Astrophysics Data System (ADS)

Yang, Y.; Sulé-Suso, J.; Sockalingum, G. D.

2008-02-01

Compared to other forms of skin cancer, a malignant melanoma has a high risk of spreading to other parts of the body. Melanoma invasion is a complex process involving changes in cell-extracellular matrix (ECM) interaction and cell-cell interactions. To fully understand the factors which control the invasion process, a human skin model system was reconstructed. HBL (a commercially available cell line) melanoma cells were seeded on a skin model with and without the presence of keratinocytes and/or fibroblasts. After 14 days culture, the skin specimens were fixed, parafin embedded and cut into 7 µm sections. The de-parafinised sections were investigated by synchrotron Fourier transformed infrared (FTIR) microspectroscopy to study skin cell invasion behaviour. The advantage of using FTIR is its ability to obtain the fingerprint information of the invading cells in terms of protein secondary structure in comparison to non-invading cells and the concentration of the enzyme (matrix-metalloproteinase) which digests protein matrix, near the invading cells. With aid of the spectral mapping images, it is possible to pinpoint the cells in non-invasion and invasion area and analyse the respective spectra. It has been observed that the protein bands in cells and matrix shifted between non-invasive and invasive cells in the reconstructed skin model. We hypothesise that by careful analysis of the FTIR data and validation by other models, FTIR studies can reveal information on which type of cells and proteins are involved in melanoma invasion. Thus, it is possible to trace the cell invasion path by mapping the spectra along the interface of cell layer and matrix body by FTIR spectroscopy.

FTIR study of methanol decomposition on gold catalyst for fuel cells

NASA Astrophysics Data System (ADS)

Boccuzzi, F.; Chiorino, A.; Manzoli, M.

The interaction of methanol (m), methanol-water (mw) and methanol-water-oxygen (mwo) on Au/TiO 2 catalyst has been investigated by in situ infrared spectroscopy (FTIR) and quadrupole mass spectrometry (QMS) at different temperatures. The aim of the work is to elucidate the nature and the abundance of the surface intermediates formed in different experimental conditions and to understand the mechanisms of methanol decomposition, of steam reforming and of combined reforming reactions. FTIR spectra run at room temperature in the different reaction mixtures show that differently coordinated methoxy species, that is on top species adsorbed on oxygen vacancy sites, on top species on uncoordinated Ti 4+ sites and bridged species on two Ti 4+ ions, are produced in all the mixtures. Quite strong formaldehyde and formate species adsorbed on gold are produced already at 403 K only in the combined reforming reaction mixture. At 473 K, on top species on uncoordinated Ti 4+ sites and methoxy species adsorbed on oxygen vacancy sites reduce their intensity and, at the same time, some formate species adsorbed on the support are produced in the steam reforming and combined reforming mixtures. At 523 K, on both methanol and methanol-water reaction mixtures, no more definite surface species are evidenced by FTIR on the catalysts, while in the methanol-water-oxygen mixture some residual methoxy and formate species are still present. Moreover, methanol is no more detected by QMS in the gas phase. A role of oxygen adsorbed on gold particles near oxygen vacancies of the support in the oxidative dehydrogenation of methanol is proposed.

Vibrational spectroscopy and DFT calculations of flavonoid derriobtusone A

NASA Astrophysics Data System (ADS)

Marques, A. N. L.; Mendes Filho, J.; Freire, P. T. C.; Santos, H. S.; Albuquerque, M. R. J. R.; Bandeira, P. N.; Leite, R. V.; Braz-Filho, R.; Gusmão, G. O. M.; Nogueira, C. E. S.; Teixeira, A. M. R.

2017-02-01

Flavonoids are secondary metabolites of plants which perform various functions. One subclass of flavonoid is auronol that can present immunostimulating activity. In this work Fourier-Transform Infrared with Attenuated Total Reflectance (FTIR-ATR) and Fourier-Transform Raman (FT-Raman) spectra of an auronol, derriobtusone A (C18H12O4), were obtained at room temperature. Theoretical calculations using Density Functional Theory (DFT) were performed in order to assign the normal modes and to interpret the spectra of the derriobtusone A molecule. The FTIR-ATR and FT-Raman spectra of the crystal, were recorded at room temperature in the regions 600 cm-1 to 4000 cm-1 and 40 cm-1 to 4000 cm-1, respectively. The normal modes of vibrations were obtained using Density Functional Theory with B3LYP functional and 6-31G+ (d,p) basis set. The calculated frequencies are in good agreement with those obtained experimentally. Detailed assignments of the normal modes present in both the Fourier-Transform infrared and the Fourier-Transform Raman spectra of the crystal are given.

Stability Characterization of Quinazoline Derivative BG1188 by Optical Methods

NASA Astrophysics Data System (ADS)

Militaru, Andra; Smarandache, Adriana; Mahamoud, Abdallah; Damian, Victor; Ganea, Paul; Alibert, Sandrine; Pagès, Jean-Marie; Pascu, Mihail-Lucian

2011-08-01

3-[2-(dimethylamino)ethyl]-6-nitroquinazolin-4(3H)-one, labeled BG1188, is a new synthesized compound, out of a series of quinazoline derivatives developed to fight the multidrug resistance of antibiotics acquired by bacteria. A characterization of the BG1188 powder was made using FTIR spectra in order to evidence the functional groups in the medicine's molecule. The ultraviolet-visible (UV-Vis) absorption spectra were used to study the stability of the BG1188 solutions in two solvents and at different temperatures. BG1188 concentration in ultrapure water was varied between 2×10-3 M (stock solution) and 10-6 M. The concentration recommended by higher activity on bacteria was 10-3 M. For the same reason, this was the utilized concentration of BG1188 in dimethyl sulfoxide (DMSO). Time stability was characterized by comparing the time evolution of the UV-Vis absorption spectra of the BG1188 solutions in ultrapure de-ionized water or in DMSO. The spectra were recorded daily for about 4 months after the preparation for the BG1188 solutions in ultrapure water. Generally, samples are stable within the experimental errors at concentrations higher than 10-5 M, but the stability time interval may vary from 119 days at 10-4 M to 34 days at 10-5 M. Time evolution of the absorption spectra at 10-3 M in ultrapure water shows reproducibility within the measuring errors (±1.045%) for time intervals up to 1032 hours (more than 40 days) after preparation. On the other hand, BG1188 solutions in DMSO may be considered unstable because the absorption spectra modify in terms of peak shapes and intensities, indicating that the samples exhibit modifications immediately after preparation. Regardless the solvent used, some aggregation phenomena took place and wire-like aggregates were observed in all the solutions with the naked eye. These aggregates were analyzed, tentatively, using optical microscopy and FTIR.

FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule.

PubMed

Muthu, S; Elamurugu Porchelvi, E

2013-11-01

The Fourier Transform Infrared (FT-IR) and FT-Raman of N,N-diethyl-4-methylpiperazine-1-carboxamide (NND4MC) have been recorded and analyzed. The structure of the compound was optimized and the structural characteristics were determined by density functional theory (DFT) using B3LYP method with 6-31G(d,p) and 6-311G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title molecule have been constructed. The detailed interpretation of the vibrational spectra has been carried out with aid of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that electron density (ED) in the σ(*) and π(*) antibonding orbitals and second order delocalization energies (E2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. The electronic dipole moment (μD) and the first hyperpolarizability (βtot) values of the investigated molecule were computed using Density Functional Theory (DFT/B3LYP) with 6-31G(d,p) and 6-311G(d,p) basis sets. The calculated results also show that the NND4MC molecule may have microscopy nonlinear optical (NLO) behavior with non zero values. Mulliken atomic charges of NND4MC were calculated. The (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. The UV-Vis spectrum of the compound was recorded. The theoretical electronic absorption spectra have been calculated by using CIS, TD-DFT methods. A study on the electronic properties, such as HOMO and LUMO energies, molecular electrostatic potential (MEP) were also performed. Copyright © 2013 Elsevier B.V. All rights reserved.

pH titration monitored by quantum cascade laser-based vibrational circular dichroism.

PubMed

Rüther, Anja; Pfeifer, Marcel; Lórenz-Fonfría, Víctor A; Lüdeke, Steffen

2014-04-10

Vibrational circular dichroism (VCD) spectra of aqueous solutions of proline were recorded in the course of titrations from basic to acidic pH using a spectrometer equipped with a quantum cascade laser (QCL) as an infrared light source in the spectral range from 1320 to 1220 cm(-1). The pH-dependent spectra were analyzed by singular value decomposition and global fitting of a two-pK Henderson-Hasselbalch model. The analysis delivered relative fractions of the three different protonation species. Their agreement with the relative fractions obtained from performing the same analysis on pH-dependent Fourier transform infrared (FT-IR) and QCL-IR spectra validates the quantitative results from QCL-VCD. Global fitting of the pH-dependent VCD spectra of L-proline allowed for extraction of pure spectra corresponding to anionic, zwitterionic, and cationic L-proline. From a static experiment, only pure spectra of the zwitterion would be accessible in a straightforward way. A comparison to VCD spectra calculated for all three species led to assignment of vibrational modes that are characteristic for the respective protonation states. The study demonstrates the applicability of QCL-VCD both for quantitative evaluation and for qualitative interpretation of dynamic processes in aqueous solutions.

Application of linear discriminant analysis and Attenuated Total Reflectance Fourier Transform Infrared microspectroscopy for diagnosis of colon cancer.

PubMed

Khanmohammadi, Mohammadreza; Bagheri Garmarudi, Amir; Samani, Simin; Ghasemi, Keyvan; Ashuri, Ahmad

2011-06-01

Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) microspectroscopy was applied for detection of colon cancer according to the spectral features of colon tissues. Supervised classification models can be trained to identify the tissue type based on the spectroscopic fingerprint. A total of 78 colon tissues were used in spectroscopy studies. Major spectral differences were observed in 1,740-900 cm(-1) spectral region. Several chemometric methods such as analysis of variance (ANOVA), cluster analysis (CA) and linear discriminate analysis (LDA) were applied for classification of IR spectra. Utilizing the chemometric techniques, clear and reproducible differences were observed between the spectra of normal and cancer cases, suggesting that infrared microspectroscopy in conjunction with spectral data processing would be useful for diagnostic classification. Using LDA technique, the spectra were classified into cancer and normal tissue classes with an accuracy of 95.8%. The sensitivity and specificity was 100 and 93.1%, respectively.

Enhancing forensic science with spectroscopic imaging

NASA Astrophysics Data System (ADS)

Ricci, Camilla; Kazarian, Sergei G.

2006-09-01

This presentation outlines the research we are developing in the area of Fourier Transform Infrared (FTIR) spectroscopic imaging with the focus on materials of forensic interest. FTIR spectroscopic imaging has recently emerged as a powerful tool for characterisation of heterogeneous materials. FTIR imaging relies on the ability of the military-developed infrared array detector to simultaneously measure spectra from thousands of different locations in a sample. Recently developed application of FTIR imaging using an ATR (Attenuated Total Reflection) mode has demonstrated the ability of this method to achieve spatial resolution beyond the diffraction limit of infrared light in air. Chemical visualisation with enhanced spatial resolution in micro-ATR mode broadens the range of materials studied with FTIR imaging with applications to pharmaceutical formulations or biological samples. Macro-ATR imaging has also been developed for chemical imaging analysis of large surface area samples and was applied to analyse the surface of human skin (e.g. finger), counterfeit tablets, textile materials (clothing), etc. This approach demonstrated the ability of this imaging method to detect trace materials attached to the surface of the skin. This may also prove as a valuable tool in detection of traces of explosives left or trapped on the surfaces of different materials. This FTIR imaging method is substantially superior to many of the other imaging methods due to inherent chemical specificity of infrared spectroscopy and fast acquisition times of this technique. Our preliminary data demonstrated that this methodology will provide the means to non-destructive detection method that could relate evidence to its source. This will be important in a wider crime prevention programme. In summary, intrinsic chemical specificity and enhanced visualising capability of FTIR spectroscopic imaging open a window of opportunities for counter-terrorism and crime-fighting, with applications ranging from analysis of trace evidence (e.g. in soil), tablets, drugs, fibres, tape explosives, biological samples to detection of gunshot residues and imaging of fingerprints.

FT-IR and DFT study of lemon peel

NASA Astrophysics Data System (ADS)

Berezin, K. V.; Likhter, A. M.; Shagautdinova, I. T.; Chernavina, M. L.; Novoselova, A. V.

2017-03-01

Experimental FT-IR spectra of lemon peel are registered in the 650 - 3800 cm-1 range. The influence of peel artificial and natural dehydration on its vibrational spectrum is studied. The colored outer surface of lemon peel is proved not to have a significant impact on FT-IR spectrum. It is determined that only dehydration processes affect the FT-IR vibrational spectrum of the peel when a lemon is stored for 28 days under natural laboratory conditions. Polymer molecule models for dietary fibers, such as cellulose, hemicellulose, pectin, lignin, as well as hesperidin - flavonoid glycoside, and free moisture cluster are developed within the framework of DFT/B3LYP/6-31G(d) theoretical method. By implementing supramolecular approach, modeling of the vibrational FT-IR spectrum of lemon peel is carried out and its detailed theoretical interpretation is presented.

Numerical methods for comparing fresh and weathered oils by their FTIR spectra.

PubMed

Li, Jianfeng; Hibbert, D Brynn; Fuller, Stephen

2007-08-01

Four comparison statistics ('similarity indices') for the identification of the source of a petroleum oil spill based on the ASTM standard test method D3414 were investigated. Namely, (1) first difference correlation coefficient squared and (2) correlation coefficient squared, (3) first difference Euclidean cosine squared and (4) Euclidean cosine squared. For numerical comparison, an FTIR spectrum is divided into three regions, described as: fingerprint (900-700 cm(-1)), generic (1350-900 cm(-1)) and supplementary (1770-1685 cm(-1)), which are the same as the three major regions recommended by the ASTM standard. For fresh oil samples, each similarity index was able to distinguish between replicate independent spectra of the same sample and between different samples. In general, the two first difference-based indices worked better than their parent indices. To provide samples to reveal relationships between weathered and fresh oils, a simple artificial weathering procedure was carried out. Euclidean cosine and correlation coefficients both worked well to maintain identification of a match in the fingerprint region and the two first difference indices were better in the generic region. Receiver operating characteristic curves (true positive rate versus false positive rate) for decisions on matching using the fingerprint region showed two samples could be matched when the difference in weathering time was up to 7 days. Beyond this time the true positive rate falls and samples cannot be reliably matched. However, artificial weathering of a fresh source sample can aid the matching of a weathered sample to its real source from a pool of very similar candidates.

Evaluation of Seaweed Extracts From Laminaria and Ascophyllum nodosum spp. as Biostimulants in Zea mays L. Using a Combination of Chemical, Biochemical and Morphological Approaches

PubMed Central

Ertani, Andrea; Francioso, Ornella; Tinti, Anna; Schiavon, Michela; Pizzeghello, Diego; Nardi, Serenella

2018-01-01

Seaweed extracts can be employed as biostimulants during crop cultivation owing to their positive effects on plant performance. Therefore, in this study one extract from Laminaria (A) and five extracts from Ascophyllum nodosum (B–F) were assayed on maize (Zea mays L.) plants supplied for 2 days with 0.5 mL L−1 of single products to evaluate their capacity to stimulate root growth and morphology, nutrition, and sugars accumulation. Firstly, extracts were chemically characterized via Fourier transform infrared (FT-IR) and FT-Raman spectroscopies, and their content in carbon, nitrogen, phenolic acids and hormones (indole-3-acetic acid, IAA, and Isopentenyladenosine, IPA) was quantified. The auxin like- and gibberellic acid -like activities of all extracts were also determined. FT-IR and FT-Raman spectra provided complementary information depicting distinct spectral pattern for each extract. Bands assigned to alginic and uronic acids were dominant in FT-IR spectra, while those corresponding to polyaromatic rings were evident in FT-Raman spectra. In general, extracts stimulated root growth, nutrition, esterase activity, and sugar content. However, they showed high variation in chemical features, which may explain their different capacity in triggering physiological responses in maize. Among A. nodosum extracts for instance, E was the most efficient in promoting root morphology traits, likely because of its elevate content in IAA (32.43 nM), while F extract was the highest in phenol content (1,933 mg L−1) and the most successful in improving plant nutrition. On the other hand, C extract was very effective in stimulating root elongation, but did not influence plant nutrition. B and D extracts induced similar positive effects on plants, although they greatly varied in chemical composition. Laminaria extract (A) differed from A. nodosum extracts, because of its low content in total phenols and the presence of both IAA- and GA-like activity. We conclude that all seaweed extracts acted as biostimulants in maize, but their chemical properties appeared crucial in predicting the physiological response preferentially elicited by individual seaweed extracts. PMID:29681909

Comparative study of Ni and Cu doped ZnO nanoparticles: Structural and optical properties

NASA Astrophysics Data System (ADS)

Thakur, Shaveta; Thakur, Samita; Sharma, Jyoti; Kumar, Sanjay

2018-05-01

Nanoparticles of undoped and doped (0.1 M Ni2+ and Cu2+) ZnO are synthesized using chemical precipitation method. The crystallite size, morphology, chemical bonding and optical properties of as prepared nanoparticles are determined by X-ray diffraction (XRD), Scanning electron microscopy (SEM), Fourier transform infrared (FTIR) spectroscopy and UV-visible spectra. XRD analysis shows that the prepared samples are single phase and have hexagonal wurtzite structure. The crystallite size of the doped and undoped nanoparticles is determined using Scherrer method. The crystallite size is found to be increased with concentration of nickel and copper. All stretching and vibrational bands are observed at their specific positions through FTIR. The increase in band gap can be attributed to the different chemical nature of dopant and host cation.

Concentration-dependent effect of melatonin on DSPC membrane

NASA Astrophysics Data System (ADS)

Sahin, Ipek; Bilge, Duygu; Kazanci, Nadide; Severcan, Feride

2013-11-01

The concentration-induced effects of melatonin on distearoyl phosphatidylcholine (DSPC) model membranes were investigated by using two different non-invasive techniques, namely Fourier transform infrared (FTIR) spectroscopy and differential scanning calorimetry (DSC). An investigation of the Csbnd H, Cdbnd O and PO2- double bond stretching mode in FTIR spectra and DSC studies reveals that the inclusion of melatonin changes the physical properties of the DSPC multilamellar liposomes (MLVs) by shifting the main phase transition to lower temperatures, abolishing the pretransition, ordering the system in the gel phase and slightly disordering the system in the liquid crystalline phase, increasing the dynamics both in the gel phase and liquid crystalline phases. Melatonin also causes strong hydrogen bonding between Cdbnd O and PO2- groups of lipids and the water molecules around.

Multipass open-path Fourier-transform infrared measurements for nonintrusive monitoring of gas turbine exhaust composition.

PubMed

Schäfer, Klaus; Brockmann, Klaus; Heland, Jörg; Wiesen, Peter; Jahn, Carsten; Legras, Olivier

2005-04-10

The detection limits for NO and NO2 in turbine exhausts by nonintrusive monitoring have to be improved. Multipass mode Fourier-transform infrared (FTIR) absorption spectrometry and use of a White mirror system were found from a sensitivity study with spectra simulations in the mid-infrared to be essential for the retrieval of NO2 abundances. A new White mirror system with a parallel infrared beam was developed and tested successfully with a commercial FTIR spectrometer in different turbine test beds. The minimum detection limits for a typical turbine plume of 50 cm in diameter are approximately 6 parts per million (ppm) for NO and 9 ppm for NO2 (as well 100 ppm for CO2 and 4 ppm for CO).

Influence of temperature on water and aqueous glucose absorption spectra in the near- and mid-infrared regions at physiologically relevant temperatures.

PubMed

Jensen, Peter Snoer; Bak, Jimmy; Andersson-Engels, Stefan

2003-01-01

Near- and mid-infrared absorption spectra of pure water and aqueous 1.0 g/dL glucose solutions in the wavenumber range 8000-950 cm-1 were measured in the temperature range 30-42 degrees C in steps of 2 degrees C. Measurements were carried out with an FT-IR spectrometer and a variable pathlength transmission cell controlled within 0.02 degree C. Pathlengths of 50 microns and 0.4 mm were used in the mid- and near-infrared spectral region, respectively. Difference spectra were used to determine the effect of temperature on the water spectra quantitatively. These spectra were obtained by subtracting the 37 degrees C water spectrum from the spectra measured at other temperatures. The difference spectra reveal that the effect of temperature is highest in the vicinity of the strong absorption bands, with a number of isosbestic points with no temperature dependence and relatively flat plateaus in between. On the basis of these spectra, prospects for and limitations on data analysis for infrared diagnostic methods are discussed. As an example, the absorptive properties of glucose were studied in the same temperature range in order to determine the effect of temperature on the spectral shape of glucose. The change in water absorption associated with the addition of glucose has also been studied. An estimate of these effects is given and is related to the expected level of infrared signals from glucose in humans.

FT-IR, FT-Raman, and DFT computational studies of melaminium nitrate molecular-ionic crystal

NASA Astrophysics Data System (ADS)

Tanak, Hasan; Marchewka, Mariusz K.

2013-02-01

The experimental and theoretical vibrational spectra of melaminium nitrate were studied. The Raman and infrared (FT-IR) spectra of the melaminium nitrate and its deuterated analogue were recorded in the solid phase. Molecular geometry and vibrational frequency values of melaminium nitrate in the electronic ground state were calculated using the density functional method (B3LYP) with the 6-31++G(d,p) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequency values show good agreement with experimental values. The NBO analysis reveals that the N-H···O and N-H···N intermolecular interactions significantly influence crystal packing in this molecule.

Effects of (monomer - crosslinker – initiator) composition during non imprinted polymers synthesis for catechin retention

NASA Astrophysics Data System (ADS)

Triadhi, U.; Zulfikar, M. A.; Setiyanto, H.; Amran, M. B.

2018-05-01

MISPE (molecularly imprinted Solid Phase Extraction) is a separation technique using a solid adsorbent as a principle of MI (molecularly imprinted). Methacrylic acid (MAA) was used as a monomer, ethylene glycol dimethacrylate (EGDMA) as a crosslinker, benzoyl peroxide (BPO) as an initiator and acetonitrile (ACN) as a porogen. Catechin will be used as the template. Thermal and microwave methods were employed in the synthesis method. When analyzed using FTIR spectra, it was found that there were no significant differences between NIP (non-imprinted polymer) resulting from thermal method and that resulting from microwave method. Preparation of polymers by microwave method required 4 mins at 60-65 °C, significantly less than thermal method, that took 60 minutes at the same temperature. The variations of mole ratios of the monomer, the crosslinker, and the initiator were also performed. Based on the FTIR spectra, intensity of some peaks were changed due to the decreases of concentration. The optimum composition for NIP synthesis was MAA: EGDMA: BPO ratio of 5:30:0.5 (in mmole). The TGA curve showed that the NIP sythesized using microwave method experienced mass loss of around 98.50% at 604.8 °C.

Diagnostics of cancer tissues by fiber optic evanescent wave Fourier transform IR (FEW-FTIR) spectroscopy

NASA Astrophysics Data System (ADS)

Afanasyeva, Natalia I.; Kolyakov, Sergei F.; Letokhov, Vladilen S.; Golovkina, Viktoriya N.

1997-08-01

Fiber optic evanescent wave Fourier transform infrared (FEW- FTIR) spectroscopy using fiberoptic sensors operated in the attenuated total reflection (ATR) regime in the middle infrared (IR) region of the spectrum (850 - 1850 cm-1) has recently found application in the diagnostics of tissues. The method is suitable for noninvasive and rapid (seconds) direct measurements of the spectra of normal and pathological tissues in vitro, ex vivo and in vivo. The aim of our studies is the express testing of various tumor tissues at the early stages of their development. The method is expected to be further developed for endoscopic and biopsy applications. We measured in vivo the skin normal and malignant tissues on surface (directly on patients) in various cases of basaloma, melanoma and nevus. The experiments were performed in operating room for measurements of skin in the depth (under/in the layers of epidermis), human breast, stomach, lung, kidney tissues. The breast and skin tissues at different stages of tumor or cancer were distinguished very clearly in spectra of amide, side cyclic and noncyclic hydrogen bonded fragments of aminoacid residuals, phosphate groups and sugars. Computer monitoring is being developed for diagnostics.

Structural characterization and chemical classification of some bryophytes found in Latvia.

PubMed

Maksimova, Viktorija; Klavina, Laura; Bikovens, Oskars; Zicmanis, Andris; Purmalis, Oskars

2013-07-01

Bryophytes are the second largest taxonomic group in the plant kingdom; yet, studies conducted to better understand their chemical composition are rare. The aim of this study was to characterize the chemical composition of bryophytes common in Northern Europe by using elemental, spectral, and non-destructive analytical methods, such as Fourier transform IR spectrometry (FT-IR), solid-phase (13) C-NMR spectrometry, and pyrolysis-gas chromatography/mass spectrometry (Py-GC/MS), for the purpose of investigating their chemotaxonomic relationships on the basis of chemical-composition data. The results of all these analyses showed that bryophytes consist mainly of carbohydrates. Judging by FT-IR spectra, the OH groups in combination of CO groups were the most abundant groups. The (13) C-NMR spectra provided information on the presence of such compounds as phenolics and lipids. It was found that the amount of phenolic compounds in bryophytes is relatively small. This finding definitely confirmed the absence of lignin in the studied bryophytes. Cluster analysis was used to better understand differences in the chemical composition of bryophyte samples and to evaluate possible usage of these methods in the chemotaxonomy of bryophytes. Copyright © 2013 Verlag Helvetica Chimica Acta AG, Zürich.

Analysis of the defect clusters in congruent lithium tantalate

NASA Astrophysics Data System (ADS)

Vyalikh, Anastasia; Zschornak, Matthias; Köhler, Thomas; Nentwich, Melanie; Weigel, Tina; Hanzig, Juliane; Zaripov, Ruslan; Vavilova, Evgenia; Gemming, Sibylle; Brendler, Erica; Meyer, Dirk C.

2018-01-01

A wide range of technological applications of lithium tantalate (LT) is closely related to the defect chemistry. In literature, several intrinsic defect models have been proposed. Here, using a combinational approach based on DFT and solid-state NMR, we demonstrate that distribution of electric field gradients (EFGs) can be employed as a fingerprint of a specific defect configuration. Analyzing the distribution of 7Li EFGs, the FT-IR and electron spin resonance (ESR) spectra, and the 7Li spin-lattice relaxation behavior, we have found that the congruent LT samples provided by two manufacturers show rather different defect concentrations and distributions although both were grown by the Czochralski method. After thermal treatment hydrogen out-diffusion and homogeneous distribution of other defects have been observed by ESR, NMR, and FT-IR. The defect structure in one of two congruent LT crystals after annealing has been identified and proved by defect formation energy considerations, whereas the more complex defect configuration, including the presence of extrinsic defects, has been suggested for the other LT sample. The approach of searching the EFG fingerprints from DFT calculations in NMR spectra can be applied for identifying the defect clusters in other complex oxides.

Producing Lignin-Based Polyols through Microwave-Assisted Liquefaction for Rigid Polyurethane Foam Production.

PubMed

Xue, Bai-Liang; Wen, Jia-Long; Sun, Run-Cang

2015-02-10

Lignin-based polyols were synthesized through microwave-assisted liquefaction under different microwave heating times (5-30 min). The liquefaction reactions were carried out using polyethylene glycol (PEG-400)/glycerol as liquefying solvents and 97 wt% sulfur acid as a catalyst at 140 °C. The polyols obtained were analyzed for their yield, composition and structural characteristics using gel permeation chromatography (GPC), Fourier transform infrared (FT-IR) and nuclear magnetic resonance (NMR) spectra. FT-IR and NMR spectra showed that the liquefying solvents reacted with the phenol hydroxyl groups of the lignin in the liquefied product. With increasing microwave heating time, the viscosity of polyols was slightly increased and their corresponding molecular weight ( M W ) was gradually reduced. The optimal condition at the microwave heating time (5 min) ensured a high liquefaction yield (97.47%) and polyol with a suitable hydroxyl number (8.628 mmol/g). Polyurethane (PU) foams were prepared by polyols and methylene diphenylene diisocyanate (MDI) using the one-shot method. With the isocyanate/hydroxyl group ([NCO]/[OH]) ratio increasing from 0.6 to 1.0, their mechanical properties were gradually increased. This study provided some insight into the microwave-assisted liquefied lignin polyols for the production of rigid PU foam.

Detection of aflatoxin M1 in milk using spectroscopy and multivariate analyses.

PubMed

Jaiswal, Pranita; Jha, Shyam Narayan; Kaur, Jaspreet; Borah, Anjan; Ramya, H G

2018-01-01

Aflatoxin M1 (AFM1), a potentially carcinogenic compound, is found in milk obtained from animals that consume contaminated feed. Spectra of bovine milk, spiked with AFM1 (0, 0.02, 0.04, 0.06, 0.08 and 0.1μg/l) were acquired using attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectrometer. Spectra revealed significant differences among pure and AFM1 spiked samples in spectral regions 1800-650cm -1 and 3689-3499cm -1 , which may be attributed to complex chemical structure of AFM1. Principal component analysis (PCA) showed clear clustering of samples (p⩽0.05). The models could successfully classify (>86%) and detect even 0.02μg/l AFM1 in milk (p⩽0.05) using SIMCA. AFM1 was best predicted in wavenumber range of 1800-650cm -1 with coefficient of determination (R 2 ) of 0.99 and 0.98, for calibration and validation, respectively, using partial least square (PLS) regression. The study indicated feasibility of ATR-FTIR spectroscopy and chemometrics in rapid detection and quantification of AFM1 in milk. Copyright © 2016 Elsevier Ltd. All rights reserved.

Fourier transform infrared evanescent wave (FTIR-FEW) spectroscopy of tissue

NASA Astrophysics Data System (ADS)

Bruch, Reinhard F.; Sukuta, Sydney; Afanasyeva, Natalia I.; Kolyakov, Sergei F.; Butvina, Leonid N.

1997-05-01

A new Fourier transform infrared fiberoptic evanescent wave (FTIR-FEW) spectroscopy method has been developed for tissue diagnostics in the middle infrared (MIR) wavelength range (3 to 20 micrometers). Specific novel fiberoptical chemical and biological sensors have been studied and used for spectroscopic diagnostic purposes. These nontoxic and nonhygroscopic fiber sensors are characterized by (1) low optical losses (0.05 to 0.2 dB/m at about 10 micrometer) and (2) high flexibility. Our new fiber optical devices can be utilized with standard commercially available Fourier transform spectrometers including attenuated total reflection (ATR) techniques. They are in particular ideally suited for noninvasive, fast, direct, sensitive investigations of in vivo and ex vivo medical diagnostics applications. Here we present data on IR spectra of skin tissue in vivo for various cases of melanoma and nevus in the range of 1480 - 1800 cm-1. The interpretation of the spectra of healthy and different stages of tumor and cancer skin tissue clearly indicates that this technique can be used for precancer and cancer diagnostics. This technique can be designed for real-time and on-line computer modeling and analysis of tissue changes.

Source Determination of Red Gel Pen Inks using Raman Spectroscopy and Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy combined with Pearson's Product Moment Correlation Coefficients and Principal Component Analysis.

PubMed

Mohamad Asri, Muhammad Naeim; Mat Desa, Wan Nur Syuhaila; Ismail, Dzulkiflee

2018-01-01

The potential combination of two nondestructive techniques, that is, Raman spectroscopy (RS) and attenuated total reflectance-fourier transform infrared (ATR-FTIR) spectroscopy with Pearson's product moment correlation (PPMC) coefficient (r) and principal component analysis (PCA) to determine the actual source of red gel pen ink used to write a simulated threatening note, was examined. Eighteen (18) red gel pens purchased from Japan and Malaysia from November to December 2014 where one of the pens was used to write a simulated threatening note were analyzed using RS and ATR-FTIR spectroscopy, respectively. The spectra of all the red gel pen inks including the ink deposited on the simulated threatening note gathered from the RS and ATR-FTIR analyses were subjected to PPMC coefficient (r) calculation and principal component analysis (PCA). The coefficients r = 0.9985 and r = 0.9912 for pairwise combination of RS and ATR-FTIR spectra respectively and similarities in terms of PC1 and PC2 scores of one of the inks to the ink deposited on the simulated threatening note substantiated the feasibility of combining RS and ATR-FTIR spectroscopy with PPMC coefficient (r) and PCA for successful source determination of red gel pen inks. The development of pigment spectral library had allowed the ink deposited on the threatening note to be identified as XSL Poppy Red (CI Pigment Red 112). © 2017 American Academy of Forensic Sciences.

Fluorescent bovine serum albumin interacting with the antitussive quencher dextromethorphan: a spectroscopic insight.

PubMed

Durgannavar, Amar K; Patgar, Manjanath B; Nandibewoor, Sharanappa T; Chimatadar, Shivamurti A

2016-05-01

The interaction of dextromethorphan hydrobromide (DXM) with bovine serum albumin (BSA) is studied by using fluorescence spectra, UV-vis absorption, synchronous fluorescence spectra (SFS), 3D fluorescence spectra, Fourier transform infrared (FTIR) spectroscopy and circular dichroism under simulated physiological conditions. DXM effectively quenched the intrinsic fluorescence of BSA. Values of the binding constant, K(A), are 7.159 × 10(3), 9.398 × 10(3) and 16.101 × 10(3)  L/mol; the number of binding sites, n, and the corresponding thermodynamic parameters ΔG°, ΔH° and ΔS° between DXM and BSA were calculated at different temperatures. The interaction between DXM and BSA occurs through dynamic quenching and the effect of DXM on the conformation of BSA was analyzed using SFS. The average binding distance, r, between the donor (BSA) and acceptor (DXM) was determined based on Förster's theory. The results of fluorescence spectra, UV-vis absorption spectra and SFS show that the secondary structure of the protein has been changed in the presence of DXM. Copyright © 2015 John Wiley & Sons, Ltd.

FT-IR and µ-IR characterization of HED meteorites in relation to infrared spectra of Vesta-like asteroids

NASA Astrophysics Data System (ADS)

Ferrari, M.; Dirri, F.; Palomba, E.; Stefani, S.; Longobardo, A.; Rotundi, A.

2017-09-01

We present the results of the FT-IR and µ-IR study of three Howardite-Eucrite-Diogenite meteorites (HEDs) compared to the spectroscopic data collected by VIR onboard Dawn spacecraft. The origin of this group of achondrites is thought to be linked to the asteroid 4 Vesta, hypothesis lately reinforced by the data provided by the Dawn mission.

Assignment of far-infrared laser lines of O-17 methanol by synchrotron FTIR spectroscopy and laser frequency measurements

NASA Astrophysics Data System (ADS)

Lees, R. M.; Jackson, M.; Moruzzi, G.; Predoi-Cross, Adriana; Billinghurst, B. E.

2015-09-01

Analysis of synchrotron FTIR spectra has revealed new assignments for a number of optically pumped far-infrared laser lines from the CH317OH isotopologue of methanol, with definitive confirmation provided by recent accurate measurements of the laser frequencies. In this Note the lasing energy level systems are discussed, and the spectroscopic evidence for the assignments is presented.

Proteolytically-induced changes of secondary structural protein conformation of bovine serum albumin monitored by Fourier transform infrared (FT-IR) and UV-circular dichroism spectroscopy

NASA Astrophysics Data System (ADS)

Güler, Günnur; Vorob'ev, Mikhail M.; Vogel, Vitali; Mäntele, Werner

2016-05-01

Enzymatically-induced degradation of bovine serum albumin (BSA) by serine proteases (trypsin and α-chymotrypsin) in various concentrations was monitored by means of Fourier transform infrared (FT-IR) and ultraviolet circular dichroism (UV-CD) spectroscopy. In this study, the applicability of both spectroscopies to monitor the proteolysis process in real time has been proven, by tracking the spectral changes together with secondary structure analysis of BSA as proteolysis proceeds. On the basis of the FTIR spectra and the changes in the amide I band region, we suggest the progression of proteolysis process via conversion of α-helices (1654 cm- 1) into unordered structures and an increase in the concentration of free carboxylates (absorption of 1593 and 1402 cm- 1). For the first time, the correlation between the degree of hydrolysis and the concentration of carboxylic groups measured by FTIR spectroscopy was revealed as well. The far UV-CD spectra together with their secondary structure analysis suggest that the α-helical content decreases concomitant with an increase in the unordered structure. Both spectroscopic techniques also demonstrate that there are similar but less spectral changes of BSA for the trypsin attack than for α-chymotrypsin although the substrate/enzyme ratio is taken the same.

Elimination of interference from water in KBr disk FT-IR spectra of solid biomaterials by chemometrics solved with kinetic modeling

USDA-ARS?s Scientific Manuscript database

Infrared analysis of proteins and polysaccharides by the well known KBr disk technique is notoriously frustrated and defeated by absorbed water interference in the important amide and hydroxyl regions of spectra. This interference has too often been overlooked or ignored even when the resulting dist...

FTIR, FT-Raman, UV-Visible spectra and quantum chemical calculations of allantoin molecule and its hydrogen bonded dimers.

PubMed

Alam, Mohammad Jane; Ahmad, Shabbir

2015-02-05

FTIR, FT-Raman and electronic spectra of allantoin molecule are recorded and investigated using DFT and MP2 methods with 6-311++G(d,p) basis set. The molecular structure, anharmonic vibrational spectra, natural atomic charges, non-linear optical properties, etc. have been computed for the ground state of allantoin. The anharmonic vibrational frequencies are calculated using PT2 algorithm (Barone method) as well as VSCF and CC-VSCF methods. These methods yield results that are in remarkable agreement with the experiment. The coupling strengths between pairs of modes are also calculated using coupling integral based on 2MR-QFF approximation. The simulations on allantoin dimers have been also performed at B3LYP/6-311++G(d,p) level of theory to investigate the effect of the intermolecular interactions on the molecular structure and vibrational frequencies of the monomer. Vibrational assignments are made with the great accuracy using PED calculations and animated modes. The combination and overtone bands have been also identified in the FTIR spectrum with the help of anharmonic computations. The electronic spectra are simulated in gas and solution at TD-B3LYP/6-311++G(d,p) level of theory. The important global quantities such as electro-negativity, electronic chemical potential, electrophilicity index, chemical hardness and softness based on HOMO, LUMO energy eigenvalues are also computed. NBO analysis has been performed for monomer and dimers of allantoin at B3LYP/6-311++G(d,p) level of theory. Copyright © 2014 Elsevier B.V. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, Jian; Vemuri, Rama S.; Estevez, Luis

Metal–organic frameworks (MOFs) are found to be promising sorbents for adsorption cooling applications. Using organic ligands with 1, 2, and 3 phenylene rings, we construct moisture-stable Ni-MOF-74 members with adjustable pore apertures. These pore-engineered materials exhibit excellent sorption capabilities towards water and fluorocarbons. The adsorption patterns for these materials differ significantly and are attributed to variances in the hydrophobic/hydrophilic pore character, associated with differences in pore size. Complementary ex situ characterizations and in situ FTIR spectra are deployed to understand the correlations between the mechanisms of gas loadings and the pore environment of the MOFs.

Low temperature deposition of nanocrystalline silicon carbide films by plasma enhanced chemical vapor deposition and their structural and optical characterization

NASA Astrophysics Data System (ADS)

Rajagopalan, T.; Wang, X.; Lahlouh, B.; Ramkumar, C.; Dutta, Partha; Gangopadhyay, S.

2003-10-01

Nanocrystalline silicon carbide (SiC) thin films were deposited by plasma enhanced chemical vapor deposition technique at different deposition temperatures (Td) ranging from 80 to 575 °C and different gas flow ratios (GFRs). While diethylsilane was used as the source for the preparation of SiC films, hydrogen, argon and helium were used as dilution gases in different concentrations. The effects of Td, GFR and dilution gases on the structural and optical properties of these films were investigated using high resolution transmission electron microscope (HRTEM), micro-Raman, Fourier transform infrared (FTIR) and ultraviolet-visible optical absorption techniques. Detailed analysis of the FTIR spectra indicates the onset of formation of SiC nanocrystals embedded in the amorphous matrix of the films deposited at a temperature of 300 °C. The degree of crystallization increases with increasing Td and the crystalline fraction (fc) is 65%±2.2% at 575 °C. The fc is the highest for the films deposited with hydrogen dilution in comparison with the films deposited with argon and helium at the same Td. The Raman spectra also confirm the occurrence of crystallization in these films. The HRTEM measurements confirm the existence of nanocrystallites in the amorphous matrix with a wide variation in the crystallite size from 2 to 10 nm. These results are in reasonable agreement with the FTIR and the micro-Raman analysis. The variation of refractive index (n) with Td is found to be quite consistent with the structural evolution of these films. The films deposited with high dilution of H2 have large band gap (Eg) and these values vary from 2.6 to 4.47 eV as Td is increased from 80 to 575 °C. The size dependent shift in the Eg value has also been investigated using effective mass approximation. Thus, the observed large band gap is attributed to the presence of nanocrystallites in the films.

Detection of ethene and other hydrocarbons in gas turbine engine exhaust using non-intrusive FTIR spectroscopy

NASA Astrophysics Data System (ADS)

Arrigone, Giovanni M.; Welch, Michael A.; Hilton, Moira; Miller, Michael N.; Wilson, Christopher W.

2003-04-01

As part of the EU funded project AEROJET2, a number of gas turbine engine tests were performed in different facilities around Europe. At Farnborough, UK a Spey engine was used to test a suite of prototype optically based instrumentation designed to measure exhaust gas emissions without using extractive probe systems. In addition to the AEROJET 2 prototype instrumentation, a Bruker Equinox 55 Fourier transform infrared (FTIR) spectrometer was used to obtain infrared spectra of the exhaust plume both in emission and absorption mode. The Bruker FTIR spectrometer was fitted with a periscope system so that different lines of sight could be monitored in the plume in a vertical plane 25 cm downstream from the nozzle exit and 20 cm upstream of the center line of sight of the AEROJET 2 prototype instrumentation. DERA (now QinetiQ) provided exhaust gas analysis data for different engine running conditions using samples extracted from the plume with an intrusive probe. The probe sampled along a horizontal plane across the centerline of the engine 45 cm downstream of the nozzle exit. The Bruker spectrometer used both InSb (indium antimonide) and MCT (mercury-cadmium-telluride) detectors to maximize the sensitivity across the IR range 600-4000 cm-1. Typically, CO2 and H2O IR signatures dominate the observed spectra of the plume. However, the engine tests showed that at low power engine conditions spectral features associated with CO around 2147 cm-1 and with hydrocarbons could be observed at around 3000 cm-1. In particular the presence of ethene (C2H2) was detected from observation of its characteristic in and out of plane vibration mode at 949 cm-1. At high engine powers the presence of NO was detected at 1900.3 cm-1. Species concentrations were calculated using a slab model for each line of sight compared against reference spectra. The engine plume was assumed to be symmetric about the centerline. On this basis, data from the extractive sampling gas analysis that had been obtained by traversing the probe across a horizontal plane through the centerline could be compared with non-intrusive measurements made by scanning vertically. Adjustments have been made to account for the 20 cm downstream offset in measurement planes of the probe and the spectrometer behind the nozzle exit.

FTIR absorption indices for thermal maturity in comparison with vitrinite reflectance R0 in type-II kerogens from Devonian black shales

USGS Publications Warehouse

Lis, G.P.; Mastalerz, Maria; Schimmelmann, A.; Lewan, M.D.; Stankiewicz, B.A.

2005-01-01

FTIR absorbance signals in kerogens and macerals were evaluated as indices for thermal maturity. Two sets of naturally matured type-II kerogens from the New Albany Shale (Illinois Basin) and the Exshaw Formation (Western Canada Sedimentary Basin) and kerogens from hydrous pyrolysis artificial maturation of the New Albany Shale were characterized by FTIR. Good correlation was observed between the aromatic/aliphatic absorption ratio and vitrinite reflectance R 0. FTIR parameters are especially valuable for determining the degree of maturity of marine source rocks lacking vitrinite. With increasing maturity, FTIR spectra express four trends: (i) an increase in the absorption of aromatic bands, (ii) a decrease in the absorption of aliphatic bands, (iii) a loss of oxygenated groups (carbonyl and carboxyl), and (iv) an initial decrease in the CH2/CH3 ratio that is not apparent at higher maturity in naturally matured samples, but is observed throughout increasing R0 in artificially matured samples. The difference in the CH2/CH 3 ratio in samples from natural and artificial maturation at higher maturity indicates that short-term artificial maturation at high temperatures is not fully equivalent to slow geologic maturation at lower temperatures. With increasing R0, the (carboxyl + carbonyl)/aromatic carbon ratio generally decreases, except that kerogens from the Exshaw Formation and from hydrous pyrolysis experiments express an intermittent slight increase at medium maturity. FTIR-derived aromaticities correlate well with R0, although some uncertainty is due to the dependence of FTIR parameters on the maceral composition of kerogen whereas R0 is solely dependent on vitrinite. ?? 2005 Elsevier Ltd. All rights reserved.

FT-IR, UV-vis, 1H and 13C NMR spectra and the equilibrium structure of organic dye molecule disperse red 1 acrylate: a combined experimental and theoretical analysis.

PubMed

Cinar, Mehmet; Coruh, Ali; Karabacak, Mehmet

2011-12-01

This study reports the characterization of disperse red 1 acrylate compound by spectral techniques and quantum chemical calculations. The spectroscopic properties were analyzed by FT-IR, UV-vis, (1)H NMR and (13)C NMR techniques. FT-IR spectrum in solid state was recorded in the region 4000-400 cm(-1). The UV-vis absorption spectrum of the compound that dissolved in methanol was recorded in the range of 200-800 nm. The (1)H and (13)C NMR spectra were recorded in CDCl(3) solution. The structural and spectroscopic data of the molecule in the ground state were calculated using density functional theory (DFT) employing B3LYP exchange correlation and the 6-311++G(d,p) basis set. The vibrational wavenumbers were calculated and scaled values were compared with experimental FT-IR spectrum. A satisfactory consistency between the experimental and theoretical spectra was obtained and it shows that the hybrid DFT method is very useful in predicting accurate vibrational structure, especially for high-frequency region. The complete assignments were performed on the basis of the experimental results and total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital (GIAO) method. A study on the electronic properties were performed by timedependent DFT (TD-DFT) and CIS(D) approach. To investigate non linear optical properties, the electric dipole moment μ, polarizability α, anisotropy of polarizability Δα and molecular first hyperpolarizability β were computed. The linear polarizabilities and first hyperpolarizabilities of the studied molecule indicate that the compound can be a good candidate of nonlinear optical materials. Copyright © 2011 Elsevier B.V. All rights reserved.

A Comparison of Analytical and Data Preprocessing Methods for Spectral Fingerprinting

PubMed Central

LUTHRIA, DEVANAND L.; MUKHOPADHYAY, SUDARSAN; LIN, LONG-ZE; HARNLY, JAMES M.

2013-01-01

Spectral fingerprinting, as a method of discriminating between plant cultivars and growing treatments for a common set of broccoli samples, was compared for six analytical instruments. Spectra were acquired for finely powdered solid samples using Fourier transform infrared (FT-IR) and Fourier transform near-infrared (NIR) spectrometry. Spectra were also acquired for unfractionated aqueous methanol extracts of the powders using molecular absorption in the ultraviolet (UV) and visible (VIS) regions and mass spectrometry with negative (MS−) and positive (MS+) ionization. The spectra were analyzed using nested one-way analysis of variance (ANOVA) and principal component analysis (PCA) to statistically evaluate the quality of discrimination. All six methods showed statistically significant differences between the cultivars and treatments. The significance of the statistical tests was improved by the judicious selection of spectral regions (IR and NIR), masses (MS+ and MS−), and derivatives (IR, NIR, UV, and VIS). PMID:21352644

Innovative FT-IR imaging of protein film secondary structure before and after heat treatment.

PubMed

Bonwell, Emily S; Wetzel, David L

2009-11-11

Changes in the secondary structure of globular protein occur during thermal processing. An infrared reflecting mirrored optical substrate that is unaffected by heat allows recording infrared spectra of protein films in a reflection absorption mode on the stage of an FT-IR microspectrometer. Hydrated films of myoglobin protein cast from solution on the mirrored substrate are interrogated before and after thermal denaturation to allow a direct comparison. Focal plane array imaging of 280 protein films allowed selection of the same area in the image from which to extract spectra. After treatment, 110 of 140 spectra from multiple films showed a dramatic shift from the alpha-helix form (1650 +/- 5 cm(-1)) to aggregated forms on either side of the original band. Seventy maxima were near 1625 cm(-1), and 40 shifted in the direction of 1670 cm(-1). The method developed was applied to films cast from two other commercial animal and plant protein sources.

Primidone--an antiepileptic drug--characterisation by quantum chemical and spectroscopic (FTIR, FT-Raman, 1H, 13C NMR and UV-Visible) investigations.

PubMed

Arjunan, V; Santhanam, R; Subramanian, S; Mohan, S

2013-05-15

The solid phase FTIR and FT-Raman spectra of primidone were recorded in the regions 4000-400 cm(-1) and 4000-100 cm(-1), respectively. The vibrational spectra were analysed and the observed fundamentals were assigned and analysed. The experimental wavenumbers were compared with the theoretical scaled vibrational wavenumbers determined by DFT methods. The Raman intensities were also determined with B3LYP/6-31G(d,p) method. The total electron density and molecular electrostatic potential surface of the molecule were constructed by using B3LYP/6-311++G(d,p) method to display electrostatic potential (electron+nuclei) distribution. The HOMO and LUMO energies were measured. Natural bond orbital analysis of primidone has been performed to indicate the presence of intramolecular charge transfer. The (1)H and (13)C NMR spectra were recorded and the chemical shifts of the molecule were calculated. Copyright © 2013 Elsevier B.V. All rights reserved.

Conformational heterogeneity of the bacteriopheophytin electron acceptor HA in reaction centers from Rhodopseudomonas viridis revealed by Fourier transform infrared spectroscopy and site-directed mutagenesis.

PubMed

Breton, J; Bibikova, M; Oesterhelt, D; Nabedryk, E

1999-08-31

The light-induced Fourier transform infrared (FTIR) difference spectra corresponding to the photoreduction of either the HA bacteriopheophytin electron acceptor (HA-/HA spectrum) or the QA primary quinone (QA-/QA spectrum) in photosynthetic reaction centers (RCs) of Rhodopseudomonas viridis are reported. These spectra have been compared for wild-type (WT) RCs and for two site-directed mutants in which the proposed interactions between the carbonyls on ring V of HA and the RC protein have been altered. In the mutant EQ(L104), the putative hydrogen bond between the protein and the 9-keto C=O of HA should be affected by changing Glu L104 to a Gln. In the mutant WF(M250), the van der Waals interactions between Trp M250 and the 10a-ester C=O of HA should be modified. The characteristic effects of both mutations on the FTIR spectra support the proposed interactions and allow the IR modes of the 9-keto and 10a-ester C=O of HA and HA- to be assigned. Comparison of the HA-/HA and QA-/QA spectra leads us to conclude that the QA-/QA IR signals in the spectral range above 1700 cm-1 are largely dominated by contributions from the electrostatic response of the 10a-ester C=O mode of HA upon QA photoreduction. A heterogeneity in the conformation of the 10a-ester C=O mode of HA in WT RCs, leading to three distinct populations of HA, appears to be related to differences in the hydrogen-bonding interactions between the carbonyls of ring V of HA and the RC protein. The possibility that this structural heterogeneity is related to the observed multiexponential kinetics of electron transfer and the implications for primary processes are discussed. The effect of 1H/2H exchange on the QA-/QA spectra of the WT and mutant RCs shows that neither Glu L104 nor any other exchangeable carboxylic residue changes appreciably its protonation state upon QA reduction.

Combining Raman and FT-IR spectroscopy with quantitative isotopic labeling for differentiation of E. coli cells at community and single cell levels.

PubMed

Muhamadali, Howbeer; Chisanga, Malama; Subaihi, Abdu; Goodacre, Royston

2015-04-21

There is no doubt that the contribution of microbially mediated bioprocesses toward maintenance of life on earth is vital. However, understanding these microbes in situ is currently a bottleneck, as most methods require culturing these microorganisms to suitable biomass levels so that their phenotype can be measured. The development of new culture-independent strategies such as stable isotope probing (SIP) coupled with molecular biology has been a breakthrough toward linking gene to function, while circumventing in vitro culturing. In this study, for the first time we have combined Raman spectroscopy and Fourier transform infrared (FT-IR) spectroscopy, as metabolic fingerprinting approaches, with SIP to demonstrate the quantitative labeling and differentiation of Escherichia coli cells. E. coli cells were grown in minimal medium with fixed final concentrations of carbon and nitrogen supply, but with different ratios and combinations of (13)C/(12)C glucose and (15)N/(14)N ammonium chloride, as the sole carbon and nitrogen sources, respectively. The cells were collected at stationary phase and examined by Raman and FT-IR spectroscopies. The multivariate analysis investigation of FT-IR and Raman data illustrated unique clustering patterns resulting from specific spectral shifts upon the incorporation of different isotopes, which were directly correlated with the ratio of the isotopically labeled content of the medium. Multivariate analysis results of single-cell Raman spectra followed the same trend, exhibiting a separation between E. coli cells labeled with different isotopes and multiple isotope levels of C and N.

Studies of silicon quantum dots prepared at different substrate temperatures

NASA Astrophysics Data System (ADS)

Al-Agel, Faisal A.; Suleiman, Jamal; Khan, Shamshad A.

2017-03-01

In this research work, we have synthesized silicon quantum dots at different substrate temperatures 193, 153 and 123 K at a fixed working pressure 5 Torr. of Argon gas. The structural studies of these silicon quantum dots have been undertaken using X-ray diffraction, Field Emission Scanning Electron Microscopy (FESEM) and High Resolution Transmission Electron Microscopy (HRTEM). The optical and electrical properties have been studied using UV-visible spectroscopy, Fourier transform infrared (FTIR) spectroscopy, Fluorescence spectroscopy and I-V measurement system. X-ray diffraction pattern of Si quantum dots prepared at different temperatures show the amorphous nature except for the quantum dots synthesized at 193 K which shows polycrystalline nature. FESEM images of samples suggest that the size of quantum dots varies from 2 to 8 nm. On the basis of UV-visible spectroscopy measurements, a direct band gap has been observed for Si quantum dots. FTIR spectra suggest that as-grown Si quantum dots are partially oxidized which is due exposure of as-prepared samples to air after taking out from the chamber. PL spectra of the synthesized silicon quantum dots show an intense peak at 444 nm, which may be attributed to the formation of Si quantum dots. Temperature dependence of dc conductivity suggests that the dc conductivity enhances exponentially by raising the temperature. On the basis above properties i.e. direct band gap, high absorption coefficient and high conductivity, these silicon quantum dots will be useful for the fabrication of solar cells.

In situ synthesis of mesoporous polyvinyl alcohol/hydroxyapatite composites for better biomedical coating adhesion

NASA Astrophysics Data System (ADS)

Hussain, Riaz; Tabassum, Sobia; Gilani, Mazhar Amjad; Ahmed, Ejaz; Sharif, Ahsan; Manzoor, Faisal; Shah, Asma Tufail; Asif, Anila; Sharif, Faiza; Iqbal, Farasat; Siddiqi, Saadat Anwar

2016-02-01

Hydroxyapatite (HA) shows diverse biomedical applications as bone filler and coating material for metal implants to enhance osteoconduction. Four different PVAHA composites were synthesized in situ by an economical co-precipitation wet methodology. The FTIR spectra of PVAHA composites showed characteristic signals of HA and PVA. The BET surface area of PVAHA composites were in range of 41.3-63.7 m2/g. The composites showed type IV nitrogen adsorption/desorption isotherm, a characteristic for mesoporous material. The pore diameter range (6.3-8.1 nm) of PVAHA composites also confirmed their mesoporous nature. The Barrett-Joyner-Halenda (BJH) pore size distribution curves indicated a narrow pore size distribution. To obtain a homogeneous crack free coating with EPD on stainless steel (SS) plates, different parameters such as PVA percentages in PVAHA composites, solvent, deposition time and voltage were optimized. The PVAHA composites were stable after EPD as confirmed by FTIR spectra recorded before and after EPD. The SEM images of the coating showed a homogeneous morphology. The thickness of the coating was controlled by varying voltage and time. The best results were obtained with c-PVAHA composite at 30 volts for 5-10 min and current density was around 4.5 to 5 mA. The adhesion strength of c-PVAHA coating was measured by using ASTM standard F1044-99. The average value was approximately 9.328 ± 1.58 MPa.

FTIR and 1H MAS NMR investigations on the correlation between the frequency of stretching vibration and the chemical shift of surface OH groups of solids

NASA Astrophysics Data System (ADS)

Brunner, Eike; Karge, H. G.; Pfeifer, H.

1992-03-01

The study of surface hydroxyl groups of solids, especially of zeolites, belongs to the 'classical' topics of IR spectroscopy since physico-chemical information may be derived from the wavenumber (nu) OH of the stretching vibration of the different hydroxyls. On the other hand, the last decade has seen the development of high resolution solid-state NMR spectroscopy and through the use of the so-called magic-angle-spinning technique (MAS) the signals of different hydroxyl species can be resolved in the 1H NMR spectra of solids. The chemical shift (delta) H describing the position of these lines may be used as well as (nu) OH to characterize quantitatively the strength of acidity of surface OH groups of solids. In a first comparison of (nu) OH with (delta) H for several types of surface OH groups, a linear correlation between them could be found. The aim of this paper was to prove the validity of this correlation for a wide variety of hydroxyls. The IR measurements were carried out on a Perkin-Elmer FTIR spectrometer 1800 at the Fritz Haber Institute of the Max Planck Society, Berlin, and the 1H MAS NMR spectra were recorded on a Bruker MSL- 300 at the University of Leipzig.

Vibrational investigation on FT-IR and FT-Raman spectra, IR intensity, Raman activity, peak resemblance, ideal estimation, standard deviation of computed frequencies analyses and electronic structure on 3-methyl-1,2-butadiene using HF and DFT (LSDA/B3LYP/B3PW91) calculations.

PubMed

Ramalingam, S; Jayaprakash, A; Mohan, S; Karabacak, M

2011-11-01

FT-IR and FT-Raman (4000-100 cm(-1)) spectral measurements of 3-methyl-1,2-butadiene (3M12B) have been attempted in the present work. Ab-initio HF and DFT (LSDA/B3LYP/B3PW91) calculations have been performed giving energies, optimized structures, harmonic vibrational frequencies, IR intensities and Raman activities. Complete vibrational assignments on the observed spectra are made with vibrational frequencies obtained by HF and DFT (LSDA/B3LYP/B3PW91) at 6-31G(d,p) and 6-311G(d,p) basis sets. The results of the calculations have been used to simulate IR and Raman spectra for the molecule that showed good agreement with the observed spectra. The potential energy distribution (PED) corresponding to each of the observed frequencies are calculated which confirms the reliability and precision of the assignment and analysis of the vibrational fundamentals modes. The oscillation of vibrational frequencies of butadiene due to the couple of methyl group is also discussed. A study on the electronic properties such as HOMO and LUMO energies, were performed by time-dependent DFT (TD-DFT) approach. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The thermodynamic properties of the title compound at different temperatures reveal the correlations between standard heat capacities (C) standard entropies (S), and standard enthalpy changes (H). Crown Copyright © 2011. Published by Elsevier B.V. All rights reserved.

Spectra, Index of Refraction, and Optical Constants of Nitrile Ices Relevant to Titan's Atmosphere

NASA Astrophysics Data System (ADS)

Moore, Marla; Hudson, Reggie; Ferrante, Robert; Moore, William

Spectra and optical constants of nitrile ices known or suspected to be in Titan's atmosphere are presented from 2.5 to 200 microns (4000 to 50 cm-1 ). These results are relevant to the ongoing modeling of Cassini CIRS observations of Titan's winter pole. Ices studied include: HCN, hydrogen cyanide; C2 N2 , cyanogen; CH3 CN, acetonitrile; C2 H5 CN, propionitrile; and HC3 N, cyanoacetylene. For each of these molecules we report new measurements of the index of refraction, n, determined in both the amorphous-and crystalline-phase at 670 nm. Spectra were measured and optical constants were calculated for each nitrile at a variety of temperatures including 20, 35, 50, 75, 95, and 110 K, in the amorphous-and crystalline-phase. This laboratory effort uses a dedicated FTIR spectrometer to record transmission spectra of thin-film ice samples. Laser interference is used to measure film thickness during condensation onto a transparent cold window attached to the tail section of a closed-cycle helium cryo-stat. Optical constants, real (n) and imaginary (k) refractive indices, are determined using Kramers-Kronig (K-K) analysis. Our calculation reproduces the complete spectrum, including all interference effects. Index of refraction measurements are made in a separate dedicated FTIR spectrometer where interference deposit fringes are measured using two 670 nm lasers at different angles to the ice substrate. A survey of these new measurements will be presented along with a discussion of their validation, errors, and application to Titan data. We acknowledge Mark Loeffler who recently joined in our refractive index measurements. The authors also acknowledge support from the Cassini Data Analysis Program. RLH and MHM acknowledge additional funding from NASA's PGG and Outer Planets Programs, and the Goddard Center for Astrobiology.

EPR and FTIR spectroscopic studies of MO-Al2O3-Bi2O3-B2O3-MnO2(M = Pb, Zn and Cd) glasses

NASA Astrophysics Data System (ADS)

Lalitha Phani, A. V.; Sekhar, K. Chandra; Chakradhar, R. P. S.; Narasimha Chary, M.; Shareefuddin, Md

2018-03-01

Glasses of the system (30-x)MO-xAl2O3-15Bi2O3-54.5B2O3-0.5MnO2 [M = Pb, Zn & Cd] (x = 0, 5, 10 & 15 mol%) were prepared by the normal melt quenching method. The amorphous nature of the prepared glasses was confirmed by the XRD studies. The EPR and FTIR studies were carried out at room temperature (RT). The EPR spectra exhibited three resonance signals at g ≈ 2.0 with a hyperfine structure, an absorption around g = 4.3 and a distinct shoulder at g = 3.3. Deconvoluted spectra were drawn for g ≈ 2.0 to resolve the six hyperfine lines. The electron paramagnetic resonance signal at g ≈ 2.0 indicates that the Mn2+ ions are in nearly perfectly octahedral symmetry. The low field signals at g = 3.3 and g = 4.3 are attributed to the Mn2+ ion which are in distorted rhombic symmetries. The hyperfine (HF) splitting constant (A) values suggested that the bonding between Mn2+ ions and its ligands is ionic in nature. The presence of BO3 and BO4 borate units, metal oxide cation units, Mn2+ and Bi-O bond vibrations in BiO3 units were noticed from the FTIR spectra.

Identification of different species of Bacillus isolated from Nisargruna Biogas Plant by FTIR, UV-Vis and NIR spectroscopy.

PubMed

Ghosh, S B; Bhattacharya, K; Nayak, S; Mukherjee, P; Salaskar, D; Kale, S P

2015-09-05

Definitive identification of microorganisms, including pathogenic and non-pathogenic bacteria, is extremely important for a wide variety of applications including food safety, environmental studies, bio-terrorism threats, microbial forensics, criminal investigations and above all disease diagnosis. Although extremely powerful techniques such as those based on PCR and microarrays exist, they require sophisticated laboratory facilities along with elaborate sample preparation by trained researchers. Among different spectroscopic techniques, FTIR was used in the 1980s and 90s for bacterial identification. In the present study five species of Bacillus were isolated from the aerobic predigester chamber of Nisargruna Biogas Plant (NBP) and were identified to the species level by biochemical and molecular biological (16S ribosomal DNA sequence) methods. Those organisms were further checked by solid state spectroscopic absorbance measurements using a wide range of electromagnetic radiation (wavelength 200 nm to 25,000 nm) encompassing UV, visible, near Infrared and Infrared regions. UV-Vis and NIR spectroscopy was performed on dried bacterial cell suspension on silicon wafer in specular mode while FTIR was performed on KBr pellets containing the bacterial cells. Consistent and reproducible species specific spectra were obtained and sensitivity up to a level of 1000 cells was observed in FTIR with a DTGS detector. This clearly shows the potential of solid state spectroscopic techniques for simple, easy to implement, reliable and sensitive detection of bacteria from environmental samples. Copyright © 2015 Elsevier B.V. All rights reserved.

A multifunctional setup to record FTIR and UV-vis spectra of organic molecules and their photoproducts in astronomical ices.

PubMed

Kofman, V; Witlox, M J A; Bouwman, J; Ten Kate, I L; Linnartz, H

2018-05-01

This article describes a new, multi-functional, high-vacuum ice setup that allows to record the in situ and real-time spectra of vacuum UV (VUV)-irradiated non-volatile molecules embedded in a low-temperature (10 K) amorphous solid water environment. Three complementary diagnostic tools-UV-visible (UV-vis) and Fourier Transform Infrared (FTIR) spectroscopy and temperature-programmed desorption quadrupole mass spectrometry-can be used to simultaneously study the physical and chemical behavior of the organic molecules in the ice upon VUV irradiation. The setup is equipped with a temperature-controlled sublimation oven that enables the controlled homogeneous deposition of solid species such as amino acids, nucleobases, and polycyclic aromatic hydrocarbons (PAHs) in ice mixtures prepared from precursor gases and/or liquids. The resulting ice is photo-processed with a microwave discharge hydrogen lamp, generating VUV radiation with a spectral energy distribution representative for the interstellar medium. The characteristics, performance, and future potential of the system are discussed by describing three different applications. First, a new method is introduced, which uses broadband interference transmission fringes recorded during ice deposition, to determine the wavelength-dependent refractive index, n λ , of amorphous solid water. This approach is also applicable to other solids, pure and mixed. Second, the UV-vis and FTIR spectroscopy of an VUV-irradiated triphenylene:water ice mixture is discussed, monitoring the ionization efficiency of PAHs in interstellar ice environments. The third and final example investigates the stability of solid glycine upon VUV irradiation by monitoring the formation of dissociation products in real time.

A multifunctional setup to record FTIR and UV-vis spectra of organic molecules and their photoproducts in astronomical ices

NASA Astrophysics Data System (ADS)

Kofman, V.; Witlox, M. J. A.; Bouwman, J.; ten Kate, I. L.; Linnartz, H.

2018-05-01

This article describes a new, multi-functional, high-vacuum ice setup that allows to record the in situ and real-time spectra of vacuum UV (VUV)-irradiated non-volatile molecules embedded in a low-temperature (10 K) amorphous solid water environment. Three complementary diagnostic tools—UV-visible (UV-vis) and Fourier Transform Infrared (FTIR) spectroscopy and temperature-programmed desorption quadrupole mass spectrometry—can be used to simultaneously study the physical and chemical behavior of the organic molecules in the ice upon VUV irradiation. The setup is equipped with a temperature-controlled sublimation oven that enables the controlled homogeneous deposition of solid species such as amino acids, nucleobases, and polycyclic aromatic hydrocarbons (PAHs) in ice mixtures prepared from precursor gases and/or liquids. The resulting ice is photo-processed with a microwave discharge hydrogen lamp, generating VUV radiation with a spectral energy distribution representative for the interstellar medium. The characteristics, performance, and future potential of the system are discussed by describing three different applications. First, a new method is introduced, which uses broadband interference transmission fringes recorded during ice deposition, to determine the wavelength-dependent refractive index, nλ, of amorphous solid water. This approach is also applicable to other solids, pure and mixed. Second, the UV-vis and FTIR spectroscopy of an VUV-irradiated triphenylene:water ice mixture is discussed, monitoring the ionization efficiency of PAHs in interstellar ice environments. The third and final example investigates the stability of solid glycine upon VUV irradiation by monitoring the formation of dissociation products in real time.

Spectroscopic (FTIR, FT-Raman), molecular electrostatic potential, NBO and HOMO-LUMO analysis of P-bromobenzene sulfonyl chloride based on DFT calculations

NASA Astrophysics Data System (ADS)

Jeyavijayan, S.

2015-02-01

The FTIR and FT-Raman spectra of P-bromobenzene sulfonyl chloride (P-BBSC) have been recorded in the regions 4000-400 cm-1 and 3500-50 cm-1, respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, were calculated by density functional theory (DFT/B3LYP) method. A good agreement between experimental and calculated normal modes of vibrations has been observed. A detailed interpretation of the infrared and Raman spectra of P-BBSC is also reported based on total energy distribution (TED). Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The MEP map shows the negative potential sites are on oxygen atoms as well as the positive potential sites are around the hydrogen atoms. The UV-vis spectral analysis of P-BBSC has also been done which confirms the charge transfer of the molecule.

The existence of imidazoline corrosion inhibitors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Martin, J.A.; Valone, F.W.

1985-05-01

Spectroscopic methods, i.e., Fourier transform infrared (FT-IR), carbon-13 nuclear magnetic reasonance (/sup 13/C NMR), and ultraviolet (UV) spectroscopy, were used to investigate the actual chemical composition of oilfield corrosion inhibitors. Inhibitor formulations consisting of an amide or imidazoline reacted with a dimer-trimer acid, along with an ethoxylated surfactant and an aromatic solvent, were used for these studies. /sup 13/C NMR and FT-IR spectra of these inhibitors, as well as spectra of pure imidazolines, showed that the imidazoline functional group was fairly rapidly hydrolyzed to the amide form. For instance, in FT-IR studies, the imine functional group decreased in intensity asmore » a function of time. Coincident with this was an increase in the intensities of the vibrational resonances attributed to the amide functionality. The relative molar ratio of imidazoline to amide in a corrosion inhibitor could be calculated via UV spectroscopy. Within a 20 day interval after inhibitor synthesis, this ratio decreased by a factor greater than 20. These results, as well as a discussion of their economic impact on oilfield corrosion inhibitor formulation, are presented in this paper.« less

Characterization of adsorbed water in MIL-53(Al) by FTIR spectroscopy and ab-initio calculations.

PubMed

Salazar, J M; Weber, G; Simon, J M; Bezverkhyy, I; Bellat, J P

2015-03-28

Here, we report ab-initio calculations developed with a twofold purpose: understand how adsorbed water molecules alter the infrared spectrum of the metal-organic framework MIL-53(Al) and to investigate which are the associated physico-chemical processes. The analyzed structures are the two anhydrous narrow (np⊘) and large (lp⊘) pore forms and the hydrated narrow pore form (np-H2O) of the MIL-53(Al). For these structures, we determined their corresponding infrared spectra (FTIR) and we identified the vibrational modes associated to the dominant spectral lines. We show that wagging and scissoring modes of CO2 give flexibility to the structure for facilitating the lp⊘- np⊘ transition. In our studies, this transition is identified by eight vibrational modes including the δCH(18a) vibrational mode currently used to identify the mentioned transition. We report an exhaustive band identification of the infrared spectra associated to the analyzed structures. Moreover, the FTIR for the np-H2O structure allowed us to identify four types of water molecules linked to the host structure by one to three hydrogen bonds.

Off-line real-time FTIR analysis of a process step in imipenem production

NASA Astrophysics Data System (ADS)

Boaz, Jhansi R.; Thomas, Scott M.; Meyerhoffer, Steven M.; Staskiewicz, Steven J.; Lynch, Joseph E.; Egan, Richard S.; Ellison, Dean K.

1992-08-01

We have developed an FT-IR method, using a Spectra-Tech Monit-IR 400 systems, to monitor off-line the completion of a reaction in real-time. The reaction is moisture-sensitive and analysis by more conventional methods (normal-phase HPLC) is difficult to reproduce. The FT-IR method is based on the shift of a diazo band when a conjugated beta-diketone is transformed into a silyl enol ether during the reaction. The reaction mixture is examined directly by IR and does not require sample workup. Data acquisition time is less than one minute. The method has been validated for specificity, precision and accuracy. The results obtained by the FT-IR method for known mixtures and in-process samples compare favorably with those from a normal-phase HPLC method.

FTIR characterization of Mexican honey and its adulteration with sugar syrups by using chemometric methods

NASA Astrophysics Data System (ADS)

Rios-Corripio, M. A.; Rios-Leal, E.; Rojas-López, M.; Delgado-Macuil, R.

2011-01-01

A chemometric analysis of adulteration of Mexican honey by sugar syrups such as corn syrup and cane sugar syrup was realized. Fourier transform infrared spectroscopy (FTIR) was used to measure the absorption of a group of bee honey samples from central region of Mexico. Principal component analysis (PCA) was used to process FTIR spectra to determine the adulteration of bee honey. In addition to that, the content of individual sugars from honey samples: glucose, fructose, sucrose and monosaccharides was determined by using PLS-FTIR analysis validated by HPLC measurements. This analytical methodology which is based in infrared spectroscopy and chemometry can be an alternative technique to characterize and also to determine the purity and authenticity of nutritional products as bee honey and other natural products.

Pyrocarbons prepared by carbonisation of polymers adsorbed or synthesised on a surface of silica and mixed oxides

NASA Astrophysics Data System (ADS)

Gun'ko, V. M.; Skubiszewska-Zi ęba, J.; Leboda, R.; Voronin, E. F.; Zarko, V. I.; Levitskaya, S. I.; Brei, V. V.; Guzenko, N. V.; Kazakova, O. A.; Seledets, O.; Janusz, W.; Chibowski, S.

2004-04-01

Initial oxides fumed silica, alumina/silica and titania/silica and silica gel and hybrid adsorbents with pyrocarbon formed on these oxide substrates by carbonisation of immobilised (adsorbed or synthesised) polymers such as starch, methyl cellulose, polyvinylpyrrolidone, polystyrene, and polybutylvinyl ether were studied by adsorption, AFM, TEM, and FTIR methods. Polymer/oxide materials were investigated by nitrogen and Pb(II) adsorption, FTIR, and potentiometric titration methods. Analysis of nitrogen adsorption-desorption isotherms by different methods, FTIR spectra, AFM and TEM images of the initial and hybrid adsorbents reveals that the morphology of the substrates significantly changes on carbonisation of oxygen-containing polymers because of hydrothermal treatment of them by water eliminated as a product of pyrolysis. Contribution of own microporosity of pyrocarbon deposits formed on carbonisation of immobilised polymers is greater (dependent on reaction conditions) than that on pyrolysis of low-molecular compounds at the same oxide substrates. Pyrocarbon particles formed on silica gel are larger than those formed on fumed oxides and larger than those formed on silica gel on pyrolysis of low-molecular compounds.

Effect of ingested tungsten oxide (WOx) nanofibers on digestive gland tissue of Porcellio scaber (Isopoda, Crustacea): fourier transform infrared (FTIR) imaging.

PubMed

Novak, Sara; Drobne, Damjana; Vaccari, Lisa; Kiskinova, Maya; Ferraris, Paolo; Birarda, Giovanni; Remškar, Maja; Hočevar, Matej

2013-10-01

Tungsten nanofibers are recognized as biologically potent. We study deviations in molecular composition between normal and digestive gland tissue of WOx nanofibers (nano-WOx) fed invertebrate Porcellio scaber (Iosopda, Crustacea) and revealed mechanisms of nano-WOx effect in vivo. Fourier Transform Infrared (FTIR) imaging performed on digestive gland epithelium was supplemented by toxicity and cytotoxicity analyses as well as scanning electron microscopy (SEM) of the surface of the epithelium. The difference in the spectra of the Nano-WOx treated and control cells showed up in the central region of the cells and were related to lipid peroxidation, and structural changes of nucleic acids. The conventional toxicity parameters failed to show toxic effects of nano-WOx, whereas the cytotoxicity biomarkers and SEM investigation of digestive gland epithelium indicated sporadic effects of nanofibers. Since toxicological and cytological measurements did not highlight severe effects, the biochemical alterations evidenced by FTIR imaging have been explained as the result of cell protection (acclimation) mechanisms to unfavorable conditions and indication of a nonhomeostatic state, which can lead to toxic effects.

Spectroscopic analysis of bladder cancer tissues using Fourier transform infrared spectroscopy

NASA Astrophysics Data System (ADS)

Al-Muslet, Nafie A.; Ali, Essam E.

2012-03-01

Bladder cancer is one of the most common cancers in Africa. It takes several days to reach a diagnosis using histological examinations of specimens obtained by endoscope, which increases the medical expense. Recently, spectroscopic analysis of bladder cancer tissues has received considerable attention as a diagnosis technique due to its sensitivity to biochemical variations in the samples. This study investigated the use of Fourier transform infrared (FTIR) spectroscopy to analyze a number of bladder cancer tissues. Twenty-two samples were collected from 11 patients diagnosed with bladder cancer from different hospitals without any pretreatment. From each patient two samples were collected, one normal and another cancerous. FTIR spectrometer was used to differentiate between normal and cancerous bladder tissues via changes in spectra of these samples. The investigations detected obvious changes in the bands of proteins (1650, 1550 cm-1), lipids (2925, 2850 cm-1), and nucleic acid (1080, 1236 cm-1). The results show that FTIR spectroscopy is promising as a rapid, accurate, nondestructive, and easy to use alternative method for identification and diagnosis of bladder cancer tissues.

Synthesis Characterization and DNA Interaction Studies of a New Zn(II) Complex Containing Different Dinitrogen Aromatic Ligands

PubMed Central

Shahabadi, Nahid; Mohammadi, Somaye

2012-01-01

A mononuclear complex of Zn(II), [Zn(DIP)2 (DMP)] (NO3)2 ·2H2O in which DIP is 4,7-diphenyl-1,10-phenanthroline and DMP is 4,4′-dimethyl-2,2′-bipyridine has been prepared and characterized by 1HNMR spectroscopy, FT-IR, UV-Vis and elemental analysis techniques. DNA-binding properties of the complex were studied using UV-vis spectra, circular dichroism (CD) spectra, fluorescence, cyclic voltammetry (CV), and viscosity measurements. The results indicate that this zinc(II) complex can intercalate into the stacked base pairs of DNA and compete with the strong intercalator ethidium bromide for the intercalative binding sites. PMID:22956919

Efficacy of metformin in human single hair fibre by ATR-FTIR spectroscopy coupled with statistical analysis.

PubMed

Sundaramoorthi, Kamatchi; Sethu, Gunasekaran; Ethirajulu, Sailatha; Raja Marthandam, Pavithra

2017-03-20

Diabetes mellitus is chronic metabolic disorder, resulting from insulin deficiency, characterized by hyperglycemia altered metabolism of carbohydrates, proteins and lipids and an increased risk of vascular complications. There are different classes of anti-diabetic drugs in allopathic system of medicine. Metformin (dimethyl biguanide) is a blood glucose lowering agent used in the treatment of non-insulin dependent diabetes mellitus. Almost in all diseases the blood serves as the primary metabolic transport system in the body. Its composition is the preferred indicator with respect to the pathophysiological condition of the patient. Instead of analyzing blood to diagnose diabetes, hair could be used to detect diabetes using FTIR-ATR technique. The most important components of hair are fibrous proteins (keratins), melanins, glycogen, and lipids. Hair follicles are located 3-4mm below the surface of the skin and are surrounded by rich blood capillary system. In the present study, ten diabetic subjects were considered to evaluate the efficacy of metformin hydrochloride for the treatment of diabetes mellitus using FTIR-ATR spectroscopy. The spectra of diabetic hair fibre samples have been recorded in the mid infrared region of 4000-450cm -1 . The hair samples of the diabetic subjects before medication were taken as pre-treatment samples. The hair samples of diabetic subjects referred to medication with metformin for a period of three month were taken as post-treatment sample. Some remarkable spectral differences were elucidated between pre- and post-treatment hair fibre samples. A comparative study on the FTIR-ATR hair spectra of patients (pre- and post-treatment) along with the healthy subjects has been made. The absorption values of some of the specific bands of biomolecules present in the hair samples viz., protein, lipids and glucose for both the pre- and post-treatment subjects are noted. It was observed that, these biomarkers are significantly different between pre- and post-treatment hair samples. Some of the biomarkers such as R 1 =I 1635/1450 , R 2 =I 1540/1450 , R 3 =I 2885/1450, R 4 =I 1255/1450 and R 5 =I 1015/1450 were used as diagnostic parameters, and hence the efficacy of metformin is estimated. The results are further validated with statistical analysis by applying the dependent t-test, which indicated that the spectral variations are statistically significant. Copyright © 2016 Elsevier B.V. All rights reserved.

Vibrational analysis, NBO analysis, NMR, UV-VIS, hyperpolarizability analysis of Trimethadione by density functional theory

NASA Astrophysics Data System (ADS)

Vijayachamundeeswari, S. P.; Yagna Narayana, B.; Jone Pradeepa, S.; Sundaraganesan, N.

2015-11-01

Trimethadione (TMD) is an anticonvulsant drug widely used against absences seizures. We have characterised the TMD by various spectra including UV-VIS, IR, Raman, GC-MS and NMR. In this work, we made use of Density Functional Theory (DFT) B3LYP method with 6-31G (d, p) basis set, to calculate the molecular structure of TMD, and predicted its infrared, Raman and ultraviolet spectra for the first time. FT-IR and FT-Raman spectra were recorded in the region 4000-400 cm-1 and 3500-50 cm-1, respectively. The vibrational frequencies were calculated and scaled values were compared with the experimental FT-IR and FT-Raman spectra. The observed and calculated frequencies are found to be in good agreement. The complete assignments were performed on the basis of the total energy distribution (TED) of the vibrational modes. The optimized geometry parameters were calculated. NMR chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The predicted first hyperpolarizibility also shows that the molecule might have convincingly good nonlinear optical (NLO) activities. The calculated HOMO-LUMO energy gap discloses that charge transfer occurs within the molecule.

Motorcycle helmets: What about their coating?

PubMed

Schnegg, Michaël; Massonnet, Geneviève; Gueissaz, Line

2015-07-01

In traffic accidents involving motorcycles, paint traces can be transferred from the rider's helmet or smeared onto its surface. These traces are usually in the form of chips or smears and are frequently collected for comparison purposes. This research investigates the physical and chemical characteristics of the coatings found on motorcycles helmets. An evaluation of the similarities between helmet and automotive coating systems was also performed.Twenty-seven helmet coatings from 15 different brands and 22 models were considered. One sample per helmet was collected and observed using optical microscopy. FTIR spectroscopy was then used and seven replicate measurements per layer were carried out to study the variability of each coating system (intravariability). Principal Component Analysis (PCA) and Hierarchical Cluster Analysis (HCA) were also performed on the infrared spectra of the clearcoats and basecoats of the data set. The most common systems were composed of two or three layers, consistently involving a clearcoat and basecoat. The coating systems of helmets with composite shells systematically contained a minimum of three layers. FTIR spectroscopy results showed that acrylic urethane and alkyd urethane were the most frequent binders used for clearcoats and basecoats. A high proportion of the coatings were differentiated (more than 95%) based on microscopic examinations. The chemical and physical characteristics of the coatings allowed the differentiation of all but one pair of helmets of the same brand, model and color. Chemometrics (PCA and HCA) corroborated classification based on visual comparisons of the spectra and allowed the study of the whole data set at once (i.e., all spectra of the same layer). Thus, the intravariability of each helmet and its proximity to the others (intervariability) could be more readily assessed. It was also possible to determine the most discriminative chemical variables based on the study of the PCA loadings. Chemometrics could therefore be used as a complementary decision-making tool when many spectra and replicates have to be taken into account. Similarities between automotive and helmet coating systems were highlighted, in particular with regard to automotive coating systems on plastic substrates (microscopy and FTIR). However, the primer layer of helmet coatings was shown to differ from the automotive primer. If the paint trace contains this layer, the risk of misclassification (i.e., helmet versus vehicle) is reduced. Nevertheless, a paint examiner should pay close attention to these similarities when analyzing paint traces, especially regarding smears or paint chips presenting an incomplete layer system. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Modification of fluorescence and optical properties of Rhodamine B dye doped PVA/Chitosan polymer blend films

NASA Astrophysics Data System (ADS)

Padmakumari, R.; Ravindrachary, V.; Mahantesha, B. K.; Sagar, Rohan N.; Sahanakumari, R.; Bhajantri, R. F.

2018-05-01

Pure and Rhodamine B doped Poly (vinyl alcohol)/Chitosan composite films are prepared using solution casting method. Fourier transforms infrared spectra (FTIR), Ultraviolet-Visible (UV-Vis), fluorescence studies were used to characterize the prepared polymer films. The FT-IR results show that the appearance of new peaks along with shift in peak positions indicates the interaction of Rhodamine B with PVA-CS blend. Optical absorption edge, band gap and activation energy were determined from UV-Visible studies. The optical absorption edge increases, band gap decreases and activation energy increases with dopant concentration respectively. The corresponding emission spectra were studied using fluorescence spectroscopy. From the fluorescence study the quenching phenomena are observed in emission wavelength range of 607nm-613nm upon excitation with absorption maxima 443nm.

Polyethyleneglycol/silver functionalized reduced graphene oxide aerogel for environmental application

NASA Astrophysics Data System (ADS)

Kumari, G. Vanitha; Asha, S.; Ananth, A. Nimrodh; Rajan, M. A. Jothi; Mathavan, T.

2018-04-01

Polyethylene glycol (PEG)/Silver (Ag) functionalized reduced graphene oxide aerogel (RGOA) was synthesized. PEG/Ag decorated reduced graphene oxide aerogel was characterized using XRD, Raman spectroscopy, Fourier transform infrared spectroscopy (FT-IR). The surface morphology of PEG/Ag/RGOA was analyzed using scanning electron microscope. The non-covalent interaction between reduced graphene oxide layers and the interaction between PEG and Ag on RGOA were studied by FT-IR spectra. It was observed that the interaction between Ag and PEG could enhance the properties of RGOA. Methyl Orange (MO) dye degradation was observed from UV-Vis Spectra. The process was studied by monitoring the simultaneous decrease in the height of UV-Vis absorption peak of dye solution. The results show that PEG/RGOA and PEG/Ag/RGOA are an efficient catalyst for dye degradation.

Kinetics of lisinopril intramolecular cyclization in solid phase monitored by Fourier transform infrared microscopy.

PubMed

Widjaja, Effendi; Tan, Wei Jian

2008-08-01

The solid-state intramolecular cyclization of lisinopril to diketopiperazine was investigated by in situ Fourier transform infrared (FT-IR) microscopy. Using a controllable heating cell, the isothermal transformation was monitored in situ at 147.5, 150, 152.5, 155, and 157.5 degrees C. The collected time-dependent FT-IR spectra at each isothermal temperature were preprocessed and analyzed using a multivariate chemometric approach. The pure component spectra of the observable component (lisinopril and diketopiperazine) were resolved and their time-dependent relative contributions were also determined. Model-free and various model fitting methods were implemented in the kinetic analysis to estimate the activation energy of the intramolecular cyclization reaction. Arrhenius plots indicate that the activation energy is circa 327 kJ/mol.

Influence of milling time on fineness of Centella Asiatica particle size produced using planetary ball mill

NASA Astrophysics Data System (ADS)

Borhan, M. Z.; Ahmad, R.; Rusop, M.; Abdullah, S.

2012-11-01

Centella Asiatica (C. Asiatica)contains asiaticoside as bioactive constituent which can be potentially used in skin healing process. Unfortunately, the normal powders are difficult to be absorbed by the body effectively. In order to improve the value of use, nano C. Asiatica powder was prepared. The influence of milling time was carried out at 0.5, 2, 4, 6, 8 hours and 10 hours. The effect of ball milling at different times was characterized using particles size analysis and FTIR Spectroscopy. The fineness of ground product was evaluated by recording the z-Average (nm), undersize distribution and polydispersity index (PdI). The results show that the smallest size particles by mean is 233 nm while FTIR spectra shows that there is no changing in the major component in the C. Asiatica powders with milling time.

Identifying Plant Part Composition of Forest Logging Residue Using Infrared Spectral Data and Linear Discriminant Analysis

PubMed Central

Acquah, Gifty E.; Via, Brian K.; Billor, Nedret; Fasina, Oladiran O.; Eckhardt, Lori G.

2016-01-01

As new markets, technologies and economies evolve in the low carbon bioeconomy, forest logging residue, a largely untapped renewable resource will play a vital role. The feedstock can however be variable depending on plant species and plant part component. This heterogeneity can influence the physical, chemical and thermochemical properties of the material, and thus the final yield and quality of products. Although it is challenging to control compositional variability of a batch of feedstock, it is feasible to monitor this heterogeneity and make the necessary changes in process parameters. Such a system will be a first step towards optimization, quality assurance and cost-effectiveness of processes in the emerging biofuel/chemical industry. The objective of this study was therefore to qualitatively classify forest logging residue made up of different plant parts using both near infrared spectroscopy (NIRS) and Fourier transform infrared spectroscopy (FTIRS) together with linear discriminant analysis (LDA). Forest logging residue harvested from several Pinus taeda (loblolly pine) plantations in Alabama, USA, were classified into three plant part components: clean wood, wood and bark and slash (i.e., limbs and foliage). Five-fold cross-validated linear discriminant functions had classification accuracies of over 96% for both NIRS and FTIRS based models. An extra factor/principal component (PC) was however needed to achieve this in FTIRS modeling. Analysis of factor loadings of both NIR and FTIR spectra showed that, the statistically different amount of cellulose in the three plant part components of logging residue contributed to their initial separation. This study demonstrated that NIR or FTIR spectroscopy coupled with PCA and LDA has the potential to be used as a high throughput tool in classifying the plant part makeup of a batch of forest logging residue feedstock. Thus, NIR/FTIR could be employed as a tool to rapidly probe/monitor the variability of forest biomass so that the appropriate online adjustments to parameters can be made in time to ensure process optimization and product quality. PMID:27618901

Discriminating trpzip2 and trpzip4 peptides’ folding landscape using the two-dimensional infrared spectroscopy: A simulation study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Tianmin; Zhang, Ruiting; Li, Huanhuan

2014-02-07

We analyzed, based on the theoretical spectroscopic modeling, how the differences in the folding landscapes of two β-hairpin peptides trpzip2 and trpzip4 are reflected in their thermal unfolding infrared measurements. The isotope-edited equilibrium FTIR and two dimensional infrared spectra of the two peptides were calculated, using the nonlinear exciton propagation method, at a series of temperatures. The spectra calculations were based on the configuration distributions generated using the GB{sup OBC} implicit solvent MD simulation and the integrated tempering sampling technique. Conformational analysis revealed the different local thermal stabilities for these two peptides, which suggested the different folding landscapes. Our studymore » further suggested that the ellipticities of the isotope peaks in the coherent IR signals are more sensitive to these local stability differences compared with other spectral features such as the peak intensities. Our technique can thus be combined with the relevant experimental measurements to achieve a better understanding of the peptide folding behaviors.« less

Poly-3-hydroxy butyric acid interaction with the transgenic flax fibers: FT-IR and Raman spectra of the composite extracted from a GM flax

NASA Astrophysics Data System (ADS)

Wróbel-Kwiatkowska, Magdalena; Żuk, Magdalena; Szopa, Jan; Dymińska, Lucyna; Mączka, Mirosław; Hanuza, Jerzy

2009-07-01

The FT-IR and FT-Raman studies have been performed on commercial 3-hydroxy-butyric acid, commercial poly-3-hydroxy butyric acid as well as poly-3-hydroxy butyric acid (PHB) produced by bacteria. The data were compared to those obtained for poly-3-hydroxy butyric acid extracted from natural and genetically modified flax. Genetically modified flax was generated by expression of three bacterial genes coding for synthesis of poly-3-hydroxy butyric acid. Thus transgenic flaxes were enhanced with different amount of the PHB. The discussion of polymer structure and vibrational properties has been done in order to get insight into differences among these materials. The interaction between the cellulose of flax fibers and embedded poly-3-hydroxybutyric acid has been also discussed. The spectroscopic data provide evidences for structural changes in cellulose and in PHB when synthesized in fibers. Based on this data it is suggesting that cellulose and PHB interact by hydrogen and ester bonds.

[Identification of Dendrobium varieties by infrared spectroscopy].

PubMed

Liu, Fei; Wang, Yuan-Zhong; Yang, Chun-Yan; Jin, Hang

2014-11-01

The difference of Dendrobium varieties were analyzed by Fourier transform infrared (FTIR) spectroscopy. The infrared spectra of 206 stems from 30 Dendrobium varieties were obtained, and showed that polysaccharides, especially fiber, were the main components in Dendrobium plants. FTIR combined with Wilks' Lambda stepwise discriminative analysis was used to identify Dendrobium varieties. The effects of spectral range and number of training samples on the discrimination results were also analysed. Two hundred eighty seven variables in the spectral range of 1 800-1 250 cm(-1) were studied, and showed that the return discrimination is 100% correct when the training samples number of each species was 2, 3, 4, 5, and 6, respectively, whereas for the remaining samples the correct rates of identification were equal to 79.4%, 91.3%, 93.0%, 98.2%, and 100%, respectively. The same discriminative analyses on five different training samples in the spectral range of 1 800-1 500, 1 500-1 250, 1 250-600, 1 250-950 and 950-650 cm(-1) were compared, which showed that the variables in the range of 1 800-1 250, 1 800-1 500 and 950-600 cm(-1) were more suitable for variety identification, and one can obtain the satisfactory result for discriminative analysis when the training sample is more than 3. Our results indicate that FTIR combined with stepwise discriminative analysis is an effective way to distinguish different Dendrobium varieties.

A new Schiff base compound N,N'-(2,2-dimetylpropane)-bis(dihydroxylacetophenone): synthesis, experimental and theoretical studies on its crystal structure, FTIR, UV-visible, 1H NMR and 13C NMR spectra.

PubMed

Saheb, Vahid; Sheikhshoaie, Iran

2011-10-15

The Schiff base compound, N,N'-(2,2-dimetylpropane)-bis(dihydroxylacetophenone) (NDHA) is synthesized through the condensation of 2-hydroxylacetophenone and 2,2-dimethyl 1,3-amino propane in methanol at ambient temperature. The yellow crystalline precipitate is used for X-ray single-crystal determination and measuring Fourier transform infrared (FTIR), UV-visible, (1)H NMR and (13)C NMR spectra. Electronic structure calculations at the B3LYP, PBEPBE and PW91PW91 levels of theory are performed to optimize the molecular geometry and to calculate the FTIR, (1)H NMR and (13)C NMR spectra of the compound. Time-dependent density functional theory (TDDFT) method is used to calculate the UV-visible spectrum of NDHA. Vibrational frequencies are determined experimentally and compared with those obtained theoretically. Vibrational assignments and analysis of the fundamental modes of the compound are also performed. All theoretical methods can well reproduce the structure of the compound. The (1)H NMR and (13)C NMR chemical shifts calculated by all DFT methods are consistent with the experimental data. However, the NMR shielding tensors computed at the B3LYP/6-31+G(d,p) level of theory are in better agreement with experimental (1)H NMR and (13)C NMR spectra. The electronic absorption spectrum calculated at the B3LYP/6-31+G(d,p) level by using TD-DFT method is in accordance with the observed UV-visible spectrum of NDHA. In addition, some quantum descriptors of the molecule are calculated and conformational analysis is performed and the results were compared with the crystallographic data. Copyright © 2011 Elsevier B.V. All rights reserved.

Fourier transform infrared spectroscopy for the prediction of fatty acid profiles in Mucor fungi grown in media with different carbon sources.

PubMed

Shapaval, Volha; Afseth, Nils Kristian; Vogt, Gjermund; Kohler, Achim

2014-09-11

Fungal production of polyunsaturated fatty acids (PUFAs) is a highly potential approach in biotechnology. Currently the main focus is directed towards screening of hundreds strains in order to select of few potential ones. Thus, a reliable method for screening a high number of strains within a short period of time is needed. Here, we present a novel method for screening of PUFA-producing fungi by high-throughput microcultivation and FTIR spectroscopy. In the study selected Mucor fungi were grown in media with different carbon sources and fatty acid profiles were predicted on the basis of the obtained spectral data. FTIR spectra were calibrated against fatty acid analysis by GC-FD. The calibration models were cross-validated and correlation coefficients (R2) from 0.71 to 0.78 with RMSECV (root mean squared error) from 2.86% to 6.96% (percentage of total fat) were obtained. The FTIR results show a strong correlation to the results obtained by GC analysis, where high total contents of unsaturated fatty acids (both PUFA and MUFA) were achieved for Mucor plumbeus VI02019 cultivated in canola, olive and sunflower oil and Mucor hiemalis VI01993 cultivated in canola and olive oil.

Numerous applications of fiber optic evanescent wave Fourier transform infrared (FEW-FTIR) spectroscopy for subsurface structural analysis

NASA Astrophysics Data System (ADS)

Afanasyeva, Natalia I.; Welser, Leslie; Bruch, Reinhard F.; Kano, Angelique; Makhine, Volodymyr

1999-10-01

A new infrared (IR) interferometric method has been developed in conjunction with low-loss, flexible optical fibers, sensors, and probes. This combination of fiber optical sensors and Fourier Transform (FT) spectrometers can be applied to many fields, including (1) noninvasive medical diagnostics of cancer and other different diseases in vivo, (2) minimally invasive bulk diagnostics of tissue, (3) remote monitoring of tissue, chemical processes, and environment, (4) surface analysis of polymers and other materials, (5) characterization of the quality of food, pharmacological products, cosmetics, paper, and other wood-related products, as well as (6) agricultural, forensic, geological, mining, and archeological field measurements. In particular, our nondestructive, fast, compact, portable, remote and highly sensitive diagnostics tools are very promising for subsurface analysis at the molecular level without sample preparation. For example, this technique is ideal for different types of soft porous foams, rough polymers, and rock surfaces. Such surfaces, as well as living tissue, are very difficult to investigate by traditional FTIR methods. We present here FEW-FTIR spectra of polymers, banana and grapefruit peels, and living tissues detected directly at surfaces. In addition, results on the vibrational spectral analysis of normal and pathological skin tissue in the region of 850 - 4000 cm-1 are discussed.

Spectroelectrochemical properties of the single walled carbon nanotubes functionalized with polydiphenylamine doped with heteropolyanions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smaranda, I.; Baibarac, M., E-mail: barac@infim.ro; Baltog, I.

A combined chemical-electrochemical method was used for covalent functionalization of single-walled carbon nanotube (SWNT) with polydiphenylamine (PDPA) doped with heteropolyanions of H{sub 3}PMo{sub 12}O{sub 40}{center_dot}xH{sub 2}O. The functionalization process induces in Raman spectra of SWNTs the following changes: (i) an increase in relative intensity of the D band, accompanied a gradual up-shift of the G band in the case of the semiconducting tubes and a decrease in the relative intensity of band peaked at 1540 cm{sup -1} is remarked in the case of the metallic tubes; (ii) in the anti-Stokes Raman spectrum an increase in the relative intensity of Ramanmore » line of metallic tubes peaked at -1560 cm{sup -1} is remarked when the cycles number increases. The additional down-shift of the FTIR bands belonging to H{sub 3}PMo{sub 12}O{sub 40} heteropolyanions (at 881, 943 and 1055 cm{sup -1}) and PDPA (at 688, 736 and 1016 cm{sup -1}) originates in hindrance steric effects induced the covalent functionalization of SWNTs with polymer molecules. Using Raman scattering and FTIR spectroscopy we demonstrate that chemical polymerization of diphenylamine in the presence of H{sub 3}PMo{sub 12}O{sub 40}{center_dot}xH{sub 2}O and SWNTs results in a composite of the type blend based on PDPA in un-doped state and SWNTs doped with H{sub 3}PMo{sub 12}O{sub 40} heteropolyanions. - Graphical abstract: Stokes and anti-Stokes Raman spectra of the SWNTs before (a) and after electrochemical functionalization with PDPA doped with heteropolyanions by 5 (b) and 25 (c) voltammeter cycles. Highlights: Black-Right-Pointing-Pointer A chemical-electrochemical method is used to functionalization of SWNTs. Black-Right-Pointing-Pointer Functionalization of wall-side of tube is evidenced by anti-Stokes Raman studies. Black-Right-Pointing-Pointer FTIR spectra proves insertion of heteropolyanions in polydiphenylamine matrix. Black-Right-Pointing-Pointer FTIR spectra of polymer functionalized SWNTs reveal hindrance steric effects.« less

Synthesis and characterization of β-napthalene sulphonic acid doped poly(o-anisidine)

NASA Astrophysics Data System (ADS)

Sangamithirai, D.; Narayanan, V.; Stephen, A.

2014-04-01

Poly(o-anisidine) doped with β-napthalene sulphonic acid (β-NSA) was synthesized using ammonium persulphate as an oxidizing agent. The polymer was characterized by using FTIR, XRD and conductivity measurements. The FTIR spectra reveal the presence of functional groups that account for the formation of polymer. The structure was characterized by XRD. The conductivity of the poly(o-anisidine) salt was found to be 2.25 × 10-6 S/m.

FTIR and Raman spectroscopic studies of selenium nanoparticles synthesised by the bacterium Azospirillum thiophilum

NASA Astrophysics Data System (ADS)

Tugarova, Anna V.; Mamchenkova, Polina V.; Dyatlova, Yulia A.; Kamnev, Alexander A.

2018-03-01

Vibrational (Fourier transform infrared (FTIR) and Raman) spectroscopic techniques can provide unique molecular-level information on the structural and compositional characteristics of complicated biological objects. Thus, their applications in microbiology and related fields are steadily increasing. In this communication, biogenic selenium nanoparticles (Se NPs) were obtained via selenite (SeO32-) reduction by the bacterium Azospirillum thiophilum (strain VKM B-2513) for the first time, using an original methodology for obtaining extracellular NPs. Dynamic light scattering (DLS) and transmission electron microscopy (TEM) showed the Se NPs to have average diameters within 160-250 nm; their zeta potential was measured to be minus 18.5 mV. Transmission FTIR spectra of the Se NPs separated from bacterial cells showed typical proteinacious, polysaccharide and lipid-related bands, in line with TEM data showing a thin layer covering the Se NPs surface. Raman spectra of dried Se NPs layer in the low-frequency region (under 500 cm-1 down to 150 cm-1) showed a single very strong band with a maximum at 250 cm-1 which, in line with its increased width (ca. 30 cm-1 at half intensity), can be attributed to amorphous elementary Se. Thus, a combination of FTIR and Raman spectroscopic approaches is highly informative in non-destructive analysis of structural and compositional properties of biogenic Se NPs.

Differentiation and identification of grape-associated black aspergilli using Fourier transform infrared (FT-IR) spectroscopic analysis of mycelia.

PubMed

Kogkaki, Efstathia A; Sofoulis, Manos; Natskoulis, Pantelis; Tarantilis, Petros A; Pappas, Christos S; Panagou, Efstathios Z

2017-10-16

The purpose of this study was to evaluate the potential of FT-IR spectroscopy as a high-throughput method for rapid differentiation among the ochratoxigenic species of Aspergillus carbonarius and the non-ochratoxigenic or low toxigenic species of Aspergillus niger aggregate, namely A. tubingensis and A. niger isolated previously from grapes of Greek vineyards. A total of 182 isolates of A. carbonarius, A. tubingensis, and A. niger were analyzed using FT-IR spectroscopy. The first derivative of specific spectral regions (3002-2801cm -1 , 1773-1550cm -1 , and 1286-952cm -1 ) were chosen and evaluated with respect to absorbance values. The average spectra of 130 fungal isolates were used for model calibration based on Discriminant analysis and the remaining 52 spectra were used for external model validation. This methodology was able to differentiate correctly 98.8% in total accuracy in both model calibration and validation. The per class accuracy for A. carbonarius was 95.3% and 100% for model calibration and validation, respectively, whereas for A. niger aggregate the per class accuracy amounted to 100% in both cases. The obtained results indicated that FT-IR could become a promising, fast, reliable and low-cost tool for the discrimination and differentiation of closely related fungal species. Copyright © 2017 Elsevier B.V. All rights reserved.

Spectroscopic properties for identifying sapphire samples from Ban Bo Kaew, Phrae Province, Thailand

NASA Astrophysics Data System (ADS)

Mogmued, J.; Monarumit, N.; Won-in, K.; Satitkune, S.

2017-09-01

Gemstone commercial is a high revenue for Thailand especially ruby and sapphire. Moreover, Phrae is a potential gem field located in the northern part of Thailand. The studies of spectroscopic properties are mainly to identify gemstone using advanced techniques (e.g. UV-Vis-NIR spectrophotometry, FTIR spectrometry and Raman spectroscopy). Typically, UV-Vis-NIR spectrophotometry is a technique to study the cause of color in gemstones. FTIR spectrometry is a technique to study the functional groups in gem-materials. Raman pattern can be applied to identify the mineral inclusions in gemstones. In this study, the natural sapphires from Ban Bo Kaew were divided into two groups based on colors including blue and green. The samples were analyzed by UV-Vis-NIR spectrophotometer, FTIR spectrometer and Raman spectroscope for studying spectroscopic properties. According to UV-Vis-NIR spectra, the blue sapphires show higher Fe3+/Ti4+ and Fe2+/Fe3+ absorption peaks than those of green sapphires. Otherwise, green sapphires display higher Fe3+/Fe3+ absorption peaks than blue sapphires. The FTIR spectra of both blue and green sapphire samples show the absorption peaks of -OH,-CH and CO2. The mineral inclusions such as ferrocolumbite and rutile in sapphires from this area were observed by Raman spectroscope. The spectroscopic properties of sapphire samples from Ban Bo Kaew, Phrae Province, Thailand are applied to be the specific evidence for gemstone identification.

The spectroscopic (FTIR, FT-Raman and UV-Vis spectra), DFT and normal coordinate computations of m-nitromethylbenzoate

NASA Astrophysics Data System (ADS)

Gnanasambandan, T.; Gunasekaran, S.; Seshadri, S.

2013-08-01

A combined experimental and theoretical study on molecular structure, vibrational spectra, NBO and UV-spectral analysis of m-nitromethylbenzoate (MNMB) has been reported in the present work. The FT-IR solid phase (4000-400 cm-1) and FT-Raman spectra (3500-100 cm-1) of MNMB was recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of MNMB in the ground-state have been calculated by using the density functional method B3LYP with 6-31G (d,p) and 6-31+G(d,p) basis sets. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the Scaled Quantum Mechanical Force Field Methodology (SQMFF). Stability of the molecule arising from hyperconjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The results show that charge in electron density (ED) in the σ∗ antibonding orbitals and E(2) energies confirms the occurrence of ICT (Intra-molecular Charge Transfer) within the molecule. The UV spectrum was measured in ethyl acetate solution. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) result complements the experimental findings. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. Finally the calculation results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra.

Monitoring Prepregs As They Cure

NASA Technical Reports Server (NTRS)

Young, P. R.; Gleason, J. R.; Chang, A. C.

1986-01-01

Quality IR spectra obtained in dynamic heating environment. New technique obtains quality infrared spectra on graphite-fiber-reinforced, polymeric-matrix-resin prepregs as they cure. Technique resulted from modification of diffuse reflectance/Fourier transform infrared (DR/FTIR) technique previously used to analyze environmentally exposed cured graphite composites. Technique contribute to better understanding of prepreg chemistry/temperature relationships and development of more efficient processing cycles for advanced materials.

3-Hexyl-5-Methylindolizidine isomers from thief ants Solenopsis (Diplorhoptrum) species

Treesearch

J.S.T. Gorman; T.H. Jones; T.F. Spande; R.R. Snelling; J.A. Torres; H.M. Garraffo

1998-01-01

The venom alkaloids from the workers of nine collections of Solenopsis (Diplorhoptrum) from California contain either (5E,9E)-3-hexyl-5- methylindolizidine (Ic) or (SZ,9E)-3-hexyl-5-methylindolizidine (Id) along with cis-2-methyl-6-nonylpiperidine. The structures of these compounds were determined from their mass spectra and by comparison of their GC-FTIR spectra with...

Monomeric and dimeric structures analysis and spectroscopic characterization of 3,5-difluorophenylboronic acid with experimental (FT-IR, FT-Raman, 1H and 13C NMR, UV) techniques and quantum chemical calculations

NASA Astrophysics Data System (ADS)

Karabacak, Mehmet; Kose, Etem; Atac, Ahmet; Asiri, Abdullah M.; Kurt, Mustafa

2014-01-01

The spectroscopic properties of 3,5-difluorophenylboronic acid (3,5-DFPBA, C6H3F2B(OH)2) were investigated by FT-IR, FT-Raman UV-Vis, 1H and 13C NMR spectroscopic techniques. FT-IR (4000-400 cm-1) and FT-Raman spectra (3500-10 cm-1) in the solid phase and 1H and 13C NMR spectra in DMSO solution were recorded. The UV spectra that dissolved in ethanol and water were recorded in the range of 200-400 nm for each solution. The structural and spectroscopic data of the molecule have been obtained for possible three conformers from DFT (B3LYP) with 6-311++G(d,p) basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. Hydrogen-bonded dimer of title molecule, optimized by counterpoise correction, was also studied B3LYP at the 6-311++G(d,p) level and the effects of molecular association through O-H⋯O hydrogen bonding have been discussed. 1H and 13C NMR chemical shifts were calculated by using the gauge-invariant atomic orbital (GIAO) method. The electronic properties, such as excitation energies, oscillator strength, wavelengths, HOMO and LUMO energies, were performed by time-dependent density functional theory (TD-DFT) results complements with the experimental findings. Total and partial density of state (TDOS and PDOS) and also overlap population density of state (OPDOS) diagrams analysis were presented. The effects due to the substitutions of boric acid group and halogen were investigated. The results of the calculations were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. Besides, frontier molecular orbitals (FMO), molecular electrostatic potential (MEP), nonlinear optical properties (NLO) and thermodynamic features were performed.

Melamine detection in infant formula powder using near- and mid-infrared spectroscopy.

PubMed

Mauer, Lisa J; Chernyshova, Alona A; Hiatt, Ashley; Deering, Amanda; Davis, Reeta

2009-05-27

Near- and mid-infrared spectroscopy methods (NIR, FTIR-ATR, FTIR-DRIFT) were evaluated for the detection and quantification of melamine in infant formula powder. Partial least-squares (PLS) models were established for correlating spectral data to melamine concentration: R(2) > 0.99, RMSECV ≤ 0.9, and RPD ≥ 12. Factorization analysis of spectra was able to differentiate unadulterated infant formula powder from samples containing 1 ppm melamine with no misclassifications, a confidence level of 99.99%, and selectivity > 2. These nondestructive methods require little or no sample preparation. The NIR method has an assay time of 1 min, and a 2 min total time to detection. The FTIR methods require up to 5 min for melamine detection. Therefore, NIR and FTIR methods enable rapid detection of 1 ppm melamine in infant formula powder.

Step-Scan T-Cell Fourier Transform Infrared Photoacoustic Spectroscopy (FTIR-PAS) for Monitoring Environmental Air Pollutants

NASA Astrophysics Data System (ADS)

Liu, Lixian; Mandelis, Andreas; Melnikov, Alexander; Michaelian, Kirk; Huan, Huiting; Haisch, Christoph

2016-07-01

Air pollutants have adverse effects on the Earth's climate system. There is an urgent need for cost-effective devices capable of recognizing and detecting various ambient pollutants. An FTIR photoacoustic spectroscopy (FTIR-PAS) method based on a commercial FTIR spectrometer developed for air contamination monitoring will be presented. A resonant T-cell was determined to be the most appropriate resonator in view of the low-frequency requirement and space limitations in the sample compartment. Step-scan FTIR-PAS theory for regular cylinder resonator has been described as a reference for prediction of T-cell vibration principles. Both simulated amplitude and phase responses of the T-cell show good agreement with measurement data Carbon dioxide IR absorption spectra were used to demonstrate the capacity of the FTIR-PAS method to detect ambient pollutants. The theoretical detection limit for carbon dioxide was found to be 4 ppmv. A linear response to carbon dioxide concentration was found in the range from 2500 ppmv to 5000 ppmv. The results indicate that it is possible to use step-scan FTIR-PAS with a T-cell as a quantitative method for analysis of ambient contaminants.

Application of micro-attenuated total reflectance Fourier transform infrared spectroscopy to ink examination in signatures written with ballpoint pen on questioned documents.

PubMed

Nam, Yun Sik; Park, Jin Sook; Lee, Yeonhee; Lee, Kang-Bong

2014-05-01

Questioned documents examined in a forensic laboratory sometimes contain signatures written with ballpoint pen inks; these signatures were examined to assess the feasibility of micro-attenuated total reflectance (ATR) Fourier transform infrared (FTIR) spectroscopy as a forensic tool. Micro-ATR FTIR spectra for signatures written with 63 ballpoint pens available commercially in Korea were obtained and used to construct an FTIR spectral database. A library-searching program was utilized to identify the manufacturer, blend, and model of each black ballpoint pen ink based upon their FTIR peak intensities, positions, and patterns in the spectral database. This FTIR technique was also successfully used in determining the sequence of homogeneous line intersections from the crossing lines of two ballpoint pen signatures. We have demonstrated with a set of sample documents that micro-ATR FTIR is a viable nondestructive analytical method that can be used to identify the origin of the ballpoint pen ink used to mark signatures. © 2014 American Academy of Forensic Sciences.

Information operator approach applied to the retrieval of vertical distributions of atmospheric constituents from ground-based FTIR measurements

NASA Astrophysics Data System (ADS)

Senten, Cindy; de Mazière, Martine; Vanhaelewyn, Gauthier; Vigouroux, Corinne; Delmas, Robert

2010-05-01

The retrieval of information about the vertical distribution of an atmospheric absorber from high spectral resolution ground-based Fourier Transform infrared (FTIR) solar absorption spectra is an important issue in remote sensing. A frequently used technique at present is the optimal estimation method. This work introduces the application of an alternative method, namely the information operator approach (Doicu et al., 2007; Hoogen et al., 1999), for extracting the available information from such FTIR measurements. This approach has been implemented within the well-known retrieval code SFIT2, by adapting the optimal estimation method such as to take into account only the significant contributions to the solution. In particular, we demonstrate the feasibility of the method when applied to ground-based FTIR spectra taken at the southern (sub)tropical site Ile de La Réunion (21° S, 55° E) in 2007. A thorough comparison has been made between the retrieval results obtained with the original optimal estimation method and the ones obtained with the information operator approach, regarding profile and column stability, information content and corresponding full error budget evaluation. This has been done for the target species ozone (O3), methane (CH4), nitrous oxide (N2O), and carbon monoxide (CO). It is shown that the information operator approach performs well and is capable of achieving the same accuracy as optimal estimation, with a gain of stability and with the additional advantage of being less sensitive to the choice of a priori information as well as to the actual signal-to-noise ratio. Keywords: ground-based FTIR, solar absorption spectra, greenhouse gases, information operator approach References Doicu, A., Hilgers, S., von Bargen, A., Rozanov, A., Eichmann, K.-U., von Savigny, C., and Burrows, J.P.: Information operator approach and iterative regularization methods for atmospheric remote sensing, J. Quant. Spectrosc. Radiat. Transfer, 103, 340-350, 2007. Hoogen, R., Rozanov, V.V., and Burrows, J.P.: Ozone profiles from GOME satellite data: description and first validation, J. Geophys. Res., 104(D7), 8263-8280, 1999.

Tautomerization, molecular structure, transition state structure, and vibrational spectra of 2-aminopyridines: a combined computational and experimental study.

PubMed

Al-Otaibi, Jamelah S

2015-01-01

2-amino pyridine derivatives have attracted considerable interest because they are useful precursors for the synthesis of a variety of heterocyclic compounds possessing a medicinal value. In this work we aim to study both structural and electronic as well as high quality vibrational spectra for 2-amino-3-methylpyridine (2A3MP) and 2-amino-4-methylpyridine (2A4MP). Møller-Plesset perturbation theory (MP2/6-31G(d) and MP2/6-31++G(d,p) methods were used to investigate the structure and vibrational analysis of (2A3MP) and (2A4MP). Tautomerization of 2A4MP was investigated by Density Functional Theory (DFT/B3LYP) method in the gas phase. For the first time, all tautomers including NH → NH conversions as well as those usually omitted, NH → CH and CH → CH, were considered. The canonical structure (2A4MP1) is the most stable tautomer. It is 13.60 kcal/mole more stable than the next (2A4MP2). Transition state structures of pyramidal N inversion and proton transfer were computed at B3LYP/6-311++G(d,p). Barrier to transition state of hydrogen proton transfer is calculated as 44.81 kcal/mol. Transition state activation energy of pyramidal inversion at amino N is found to be 0.41 kcal/mol using the above method. Bond order and natural atomic charges were also calculated at the same level. The raman and FT-IR spectra of (2A3MP) and (2A4MP) were measured (4000-400 cm(-1)). The optimized molecular geometries, frequencies and vibrational bands intensity were calculated at ab initio (MP2) and DFT(B3LYP) levels of theory with 6-31G(d), 6-31++G(d,p) and 6-311++G(d,p) basis sets. The vibrational frequencies were compared with experimentally measured FT-IR and FT-Raman spectra. Reconsidering the vibrational analysis of (2A3MP) and (2A4MP) with more accurate FT-IR machine and highly accurate animation programs result in new improved vibrational assignments. Sophisticated quantum mechanics methods enable studying the transition state structure for different chemical systems.

Qualitative Study of Functional Groups and Antioxidant Properties of Soy-Based Beverages Compared to Cow Milk

PubMed Central

Durazzo, Alessandra; Gabrielli, Paolo; Manzi, Pamela

2015-01-01

Soy-based beverages are a source of high quality proteins and balanced nutrients; they thus represent an alternative to milk in case of allergy to cow milk proteins or intolerance to lactose. In this research, antioxidant properties of soy-based beverages and UHT cow milk were studied. In addition, color parameters, by a quick and non-destructive methodology, were studied in order to verify a possible correlation with antioxidant properties and a qualitative analysis of the major functional groups undertaken by Fourier Transformed Infrared Spectroscopy (FTIR) on Attenuated Total Reflectance (ATR) was carried out. Extractable and hydrolysable polyphenols were studied in soy-based beverages. However, only the extractable fraction was studied in UHT milk, which was characterized by a small amount of polyphenols. All color parameters showed highly significant differences among soy-based beverages and between soy-based beverages and cow milk. FTIR-ATR spectra of soy-based beverages and cow milk showed several differences in the various regions depending on both the specific contribution of molecular groups and different food items. PMID:26783841

Application of infrared spectroscopy for assessing quality (chemical composition) of peatland plants, litter and soil

NASA Astrophysics Data System (ADS)

Straková, Petra; Laiho, Raija

2016-04-01

In this presentation, we assess the merits of using Fourier transform infrared (FTIR) spectra to estimate the organic matter composition in different plant biomass and peat soil samples. Infrared spectroscopy has a great potential in large-scale peatland studies that require low cost and high throughput techniques, as it gives a unique "chemical overview" of a sample, with all the chemical compounds present contributing to the spectrum produced. Our extensive sample sets include soil samples ranging from boreal to tropical peatlands, including sites under different environmental and/or land-use changes; above- and below-ground biomass of different peatland plant species; plant root mixtures. We mainly use FTIR to estimate (1) chemical composition of the samples (e.g., total C and N, C:N ratio, holocellulose, lignin and ash content), (2) proportion of each plant species in root mixtures, and (3) respiration of surface peat. The satisfactory results of our predictive models suggest that this experimental approach can, for example, be used as a screening tool in the evaluation of organic matter composition in peatlands during monitoring of their degradation and/or restoration success.

Spectroscopic characterization of natural calcite minerals.

PubMed

Gunasekaran, S; Anbalagan, G

2007-11-01

The FT-IR, FT-Raman, NMR spectral data of ten different limestone samples have been compared. FT-IR and FT-Raman spectral data show that calcium carbonate in limestone, principally in the form of calcite, as identified by its main absorption bands at 1426, 1092, 876 and 712 cm(-1). The sharp diffractions at the d-spacings, 3.0348, 1.9166 and 1.8796 confirm the presence of calcite structure and the calculated lattice parameters are: a=4.9781 A, c=17.1188 A. The range of 13C chemical shifts for different limestone samples is very small, varying from 198.38 to 198.42 ppm. The observed chemical shifts are consistent with the identical C-O bonding in different limestone samples. 27Al MAS NMR spectra of the samples exhibit a central line at 1 ppm and another line at 60 ppm corresponding to octahedral and tetrahedral Al ions, respectively. The five component resonances were observed in 29Si MAS NMR spectrum of limestone and these resonances were assigned to Si (4 Al), Si (3 Al), Si (2 Al), Si (1 Al) and Si (0 Al) from low field to high field.

Structural features and functional properties of water in model DMPC membranes: thermally stimulated depolarization currents (TSDCs) and Fourier transform infrared (FTIR) studies

NASA Astrophysics Data System (ADS)

Bridelli, M. G.; Capelletti, R.; Mora, C.

2013-12-01

Thermally stimulated depolarization currents (TSDCs) and Fourier transform infrared (FTIR) spectroscopies were employed to investigate the state of water incorporated in a model DMPC (dimyristoyl-phosphatidylcholine) membrane. The lipid multilayers, highly inhomogeneous from the dielectric point of view, originate complex TSDC spectra critically dependent on the sample water content and thermal history. Different temperature ranges were chosen to polarize the sample, i.e. 100-300 K (type I) and 100-285 K (type II). The purpose of the latter choice was to avoid any sample heating above the DMPC phase transition temperature (295 K) along the sample polarization. According to the results, water in a fully hydrated system (aw = 0.92) (1) is ordered around the hydrophilic head molecular groups, (2) is layered in the interbilayer space and (3) penetrates among the hydrocarbon chains. It can assume different local structural configurations depending on the lipid packing. Irreversible conformational transitions in the lipid array system were monitored as a consequence of different dehydration treatments. FTIR absorption measurements were performed to study the water sorption kinetics into a DMPC thin film. The water related OH band was decomposed into three components, describing three water states, with different propensity to the H-bond formation. The changes of the lipid characteristic groups (CH2/CH3, PO_{2}^{-} and C=O) absorption bands as a function of increasing hydration level were monitored and discussed.

The Application of Microencapsulated Phycocyanin as a Blue Natural Colorant to the Quality of Jelly Candy

NASA Astrophysics Data System (ADS)

Dewi, E. N.; Kurniasih, R. A.; Purnamayati, L.

2018-02-01

Phycocyanin is a blue color pigment which can be extracted from Spirulina sp. makes it potential to use as an alternative natural dye in the food product. The aim of this research was to determine the application of microencapsulated phycocyanin processed using spray dried method to the jelly candy. As a natural blue colorant, phycocyanin was expected to be safe for the consumer. The jelly candy was evaluated on the characteristics of its moisture, ash, Aw, pH, color appearance, and phycocyanin spectra with FTIR. The phycocyanin was microencapsulated using maltodextrin and Na-alginate as the coating materials (maltodextrin and Na-alginate in ratio 9:1.0 w/w). The spray drying process was operated with an inlet temperature of 80°C. The various concentrations of microencapsulated phycocyanin were added to the jelly candy such as 0%, 1%, 3%, 5% and jelly candy with brilliant blue used as comparison, each called PC, PS, PT, PL, and PB. The results showed that the various concentrations of phycocyanin added on the jelly product had significantly different on moisture content, Aw, and blue color. The FTIR spectra indicated that phycocyanin still persisted on the jelly candy. PL was the best jelly candy with the bluest color under PB.

Nanoscale investigation of the interaction of colistin with model phospholipid membranes by Langmuir technique, and combined infrared and force spectroscopies.

PubMed

Freudenthal, Oona; Quilès, Fabienne; Francius, Grégory; Wojszko, Kamila; Gorczyca, Marcelina; Korchowiec, Beata; Rogalska, Ewa

2016-11-01

Colistin (Polymyxin E), an antimicrobial peptide, is increasingly put forward as salvage for severe multidrug-resistant infections. Unfortunately, colistin is potentially toxic to mammalian cells. A better understanding of the interaction with specific components of the cell membranes may be helpful in controlling the factors that may enhance toxicity. Here, we report a physico-chemical study of model phospholipid (PL) mono- and bilayers exposed to colistin at different concentrations by Langmuir technique, atomic force microscopy (AFM) and attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR). The effect of colistin on chosen PL monolayers was examined. Insights into the topographical and elastic changes in the PL bilayers within time after peptide injection are presented via AFM imaging and force spectra. Finally, changes in the PL bilayers' ATR-FTIR spectra as a function of time within three bilayer compositions, and the influence of colistin on their spectral fingerprint are examined together with the time-evolution of the Amide II and νCO band integrated intensity ratios. Our study reveals a great importance in the role of the PL composition as well as the peptide concentration on the action of colistin on PL model membranes. Copyright © 2016 Elsevier B.V. All rights reserved.

Compatibility studies of acyclovir and lactose in physical mixtures and commercial tablets.

PubMed

Monajjemzadeh, Farnaz; Hassanzadeh, Davoud; Valizadeh, Hadi; Siahi-Shadbad, Mohammad R; Mojarrad, Javid Shahbazi; Robertson, Thomas A; Roberts, Michael S

2009-11-01

This study documents drug-excipient incompatibility studies of acyclovir in physical mixtures with lactose and in different tablet brands. Differential scanning calorimetry (DSC) was initially used to assess compatibility of mixtures. The Fourier-transform infrared (FTIR) spectrum was also compared with the spectra of pure drug and excipient. Although DSC results indicated incompatibility with lactose, FTIR spectra were mostly unmodified due to overlapping peaks. Samples of isothermally stressed physical mixture were stored at 95 degrees C for 24 h. The residual drug was monitored using a validated high-performance liquid chromatography (HPLC) assay and data fitting to solid-state kinetic models was performed. The drug loss kinetics followed a diffusion model. The aqueous mixture of drug and excipient was heated in order to prepare an adduct mixture. HPLC analysis revealed one extra peak that was fractionated and subsequently injected into the liquid chromatography-mass spectrometry/mass spectrometry (LC-MS/MS) system. The MRM (Multiple Reaction Monitoring) chromatograms characterized the peak with molecular mass corresponding to an acyclovir-lactose Maillard reaction product. The presence of lactose in commercial tablets was checked using a new TLC method. Overall, the incompatibility of acyclovir with lactose was successfully evaluated using a combination of thermal methods and LC-MS/MS.

Producing Lignin-Based Polyols through Microwave-Assisted Liquefaction for Rigid Polyurethane Foam Production

PubMed Central

Xue, Bai-Liang; Wen, Jia-Long; Sun, Run-Cang

2015-01-01

Lignin-based polyols were synthesized through microwave-assisted liquefaction under different microwave heating times (5–30 min). The liquefaction reactions were carried out using polyethylene glycol (PEG-400)/glycerol as liquefying solvents and 97 wt% sulfur acid as a catalyst at 140 °C. The polyols obtained were analyzed for their yield, composition and structural characteristics using gel permeation chromatography (GPC), Fourier transform infrared (FT-IR) and nuclear magnetic resonance (NMR) spectra. FT-IR and NMR spectra showed that the liquefying solvents reacted with the phenol hydroxyl groups of the lignin in the liquefied product. With increasing microwave heating time, the viscosity of polyols was slightly increased and their corresponding molecular weight (MW) was gradually reduced. The optimal condition at the microwave heating time (5 min) ensured a high liquefaction yield (97.47%) and polyol with a suitable hydroxyl number (8.628 mmol/g). Polyurethane (PU) foams were prepared by polyols and methylene diphenylene diisocyanate (MDI) using the one-shot method. With the isocyanate/hydroxyl group ([NCO]/[OH]) ratio increasing from 0.6 to 1.0, their mechanical properties were gradually increased. This study provided some insight into the microwave-assisted liquefied lignin polyols for the production of rigid PU foam. PMID:28787959

Surface treatment with Fenton for separation of acrylonitrile-butadiene-styrene and polyvinylchloride waste plastics by flotation.

PubMed

Wang, Jian-Chao; Wang, Hui; Huang, Luo-Luo; Wang, Chong-Qing

2017-09-01

Surface treatment with Fenton was applied to flotation separation of acrylonitrile-butadienestyrene (ABS) and polyvinylchloride (PVC). After treatment, the floatability of ABS has a dramatic decrease, while the floatability of PVC is not affected. Fourier transform infrared spectroscopy (FT-IR) spectra and X-ray photoelectron spectroscopy (XPS) spectra were recorded to ascertain the mechanism of Fenton treatment. FT-IR and XPS analysis confirms that the introduction of oxygen-containing group occurs on the surface of ABS. The optimum conditions are molar ration (H 2 O 2 :Fe 2+ ) 10000, H 2 O 2 concentration 0.4M/L, pH 5.8, treatment time 2min and temperature 25°C, frother concentration 15mg/L and flotation time 3min. Particle sizes and mixing ratios were also investigated. Plastic mixtures of ABS and PVC with different particle sizes and mixing ratios can be effectively separated. The purity of ABS and PVC are up to 100% and 99.78%, respectively; the recovery of ABS and PVC are up to 99.89% and 100%, respectively. A practical, environmentally friendly and effective reagent, namely Fenton, was originally applied to surface treatment of ABS and PVC waste plastics for flotation separation of their mixtures. Copyright © 2017 Elsevier Ltd. All rights reserved.

Application of attenuated total reflectance Fourier Transform Infrared spectroscopy (ATR-FTIR) in MIR range coupled with chemometrics for detection of pig body fat in pure ghee (heat clarified milk fat)

NASA Astrophysics Data System (ADS)

Upadhyay, Neelam; Jaiswal, Pranita; Jha, Shyam Narayan

2018-02-01

Pure ghee is superior to other fats and oils due to the presence of bioactive lipids and its rich flavor. Adulteration of ghee with cheaper fats and oils is a prevalent fraudulent practice. ATR-FTIR spectroscopy was coupled with chemometrics for the purpose of detection of presence of pig body fat in pure ghee. Pure mixed ghee was spiked with pig body fat @ 3, 4, 5, 10, 15% level. The spectra of pure (ghee and pig body fat) along with the spiked samples was taken in MIR from 4000 to 500 cm-1. Some wavenumber ranges were selected on the basis of differences in the spectra obtained. Separate clusters of the samples were obtained by employing principal component analysis at 5% level of significance on the selected wavenumber range. Probable class membership was predicted by applying SIMCA approach. Approximately, 90% of the samples classified into their respective class and pure ghee and pig body fat never misclassified themselves. The value of R2 was >0.99 for both calibration and validation sets using partial least square method. The study concluded that spiking of pig body fat in pure ghee can be detected even at a level of 3%.

Rapid investigation of α-glucosidase inhibitory activity of Phaleria macrocarpa extracts using FTIR-ATR based fingerprinting.

PubMed

Easmin, Sabina; Sarker, Md Zaidul Islam; Ghafoor, Kashif; Ferdosh, Sahena; Jaffri, Juliana; Ali, Md Eaqub; Mirhosseini, Hamed; Al-Juhaimi, Fahad Y; Perumal, Vikneswari; Khatib, Alfi

2017-04-01

Phaleria macrocarpa, known as "Mahkota Dewa", is a widely used medicinal plant in Malaysia. This study focused on the characterization of α-glucosidase inhibitory activity of P. macrocarpa extracts using Fourier transform infrared spectroscopy (FTIR)-based metabolomics. P. macrocarpa and its extracts contain thousands of compounds having synergistic effect. Generally, their variability exists, and there are many active components in meager amounts. Thus, the conventional measurement methods of a single component for the quality control are time consuming, laborious, expensive, and unreliable. It is of great interest to develop a rapid prediction method for herbal quality control to investigate the α-glucosidase inhibitory activity of P. macrocarpa by multicomponent analyses. In this study, a rapid and simple analytical method was developed using FTIR spectroscopy-based fingerprinting. A total of 36 extracts of different ethanol concentrations were prepared and tested on inhibitory potential and fingerprinted using FTIR spectroscopy, coupled with chemometrics of orthogonal partial least square (OPLS) at the 4000-400 cm -1 frequency region and resolution of 4 cm -1 . The OPLS model generated the highest regression coefficient with R 2 Y = 0.98 and Q 2 Y = 0.70, lowest root mean square error estimation = 17.17, and root mean square error of cross validation = 57.29. A five-component (1+4+0) predictive model was build up to correlate FTIR spectra with activity, and the responsible functional groups, such as -CH, -NH, -COOH, and -OH, were identified for the bioactivity. A successful multivariate model was constructed using FTIR-attenuated total reflection as a simple and rapid technique to predict the inhibitory activity. Copyright © 2016. Published by Elsevier B.V.

Histology Verification Demonstrates That Biospectroscopy Analysis of Cervical Cytology Identifies Underlying Disease More Accurately than Conventional Screening: Removing the Confounder of Discordance

PubMed Central

Gajjar, Ketan; Ahmadzai, Abdullah A.; Valasoulis, George; Trevisan, Júlio; Founta, Christina; Nasioutziki, Maria; Loufopoulos, Aristotelis; Kyrgiou, Maria; Stasinou, Sofia Melina; Karakitsos, Petros; Paraskevaidis, Evangelos; Da Gama-Rose, Bianca; Martin-Hirsch, Pierre L.; Martin, Francis L.

2014-01-01

Background Subjective visual assessment of cervical cytology is flawed, and this can manifest itself by inter- and intra-observer variability resulting ultimately in the degree of discordance in the grading categorisation of samples in screening vs. representative histology. Biospectroscopy methods have been suggested as sensor-based tools that can deliver objective assessments of cytology. However, studies to date have been apparently flawed by a corresponding lack of diagnostic efficiency when samples have previously been classed using cytology screening. This raises the question as to whether categorisation of cervical cytology based on imperfect conventional screening reduces the diagnostic accuracy of biospectroscopy approaches; are these latter methods more accurate and diagnose underlying disease? The purpose of this study was to compare the objective accuracy of infrared (IR) spectroscopy of cervical cytology samples using conventional cytology vs. histology-based categorisation. Methods Within a typical clinical setting, a total of n = 322 liquid-based cytology samples were collected immediately before biopsy. Of these, it was possible to acquire subsequent histology for n = 154. Cytology samples were categorised according to conventional screening methods and subsequently interrogated employing attenuated total reflection Fourier-transform IR (ATR-FTIR) spectroscopy. IR spectra were pre-processed and analysed using linear discriminant analysis. Dunn’s test was applied to identify the differences in spectra. Within the diagnostic categories, histology allowed us to determine the comparative efficiency of conventional screening vs. biospectroscopy to correctly identify either true atypia or underlying disease. Results Conventional cytology-based screening results in poor sensitivity and specificity. IR spectra derived from cervical cytology do not appear to discriminate in a diagnostic fashion when categories were based on conventional screening. Scores plots of IR spectra exhibit marked crossover of spectral points between different cytological categories. Although, significant differences between spectral bands in different categories are noted, crossover samples point to the potential for poor specificity and hampers the development of biospectroscopy as a diagnostic tool. However, when histology-based categories are used to conduct analyses, the scores plot of IR spectra exhibit markedly better segregation. Conclusions Histology demonstrates that ATR-FTIR spectroscopy of liquid-based cytology identifies the presence of underlying atypia or disease missed in conventional cytology screening. This study points to an urgent need for a future biospectroscopy study where categories are based on such histology. It will allow for the validation of this approach as a screening tool. PMID:24404130

Detection of Maillard reaction products by a coupled HPLC-Fraction collector technique and FTIR characterization of Cu(II)-complexation with the isolated species

NASA Astrophysics Data System (ADS)

Ioannou, Aristos; Daskalakis, Vangelis; Varotsis, Constantinos

2017-08-01

The isolation of reaction products of asparagine with reducing sugars at alkaline pH and high temperature has been probed by a combination of high performance liquid chromatography (HPLC) coupled with a Fraction Collector. The UV-vis and FTIR spectra of the isolated Maillard reaction products showed structure-sensitive changes as depicted by deamination events and formation of asparagine-saccharide conjugates. The initial reaction species of the Asn-Gluc reaction were also characterized by Density Functional Theory (DFT) methods. Evidence for Cu (II) metal ion complexation with the Maillard reaction products is supported by UV-vis and FTIR spectroscopy.

FT-IR imaging for quantitative determination of liver fat content in non-alcoholic fatty liver.

PubMed

Kochan, K; Maslak, E; Chlopicki, S; Baranska, M

2015-08-07

In this work we apply FT-IR imaging of large areas of liver tissue cross-section samples (∼5 cm × 5 cm) for quantitative assessment of steatosis in murine model of Non-Alcoholic Fatty Liver (NAFLD). We quantified the area of liver tissue occupied by lipid droplets (LDs) by FT-IR imaging and Oil Red O (ORO) staining for comparison. Two alternative FT-IR based approaches are presented. The first, straightforward method, was based on average spectra from tissues and provided values of the fat content by using a PLS regression model and the reference method. The second one – the chemometric-based method – enabled us to determine the values of the fat content, independently of the reference method by means of k-means cluster (KMC) analysis. In summary, FT-IR images of large size liver sections may prove to be useful for quantifying liver steatosis without the need of tissue staining.

A rapid Fourier-transform infrared (FTIR) spectroscopic method for direct quantification of paracetamol content in solid pharmaceutical formulations

NASA Astrophysics Data System (ADS)

Mallah, Muhammad Ali; Sherazi, Syed Tufail Hussain; Bhanger, Muhammad Iqbal; Mahesar, Sarfaraz Ahmed; Bajeer, Muhammad Ashraf

2015-04-01

A transmission FTIR spectroscopic method was developed for direct, inexpensive and fast quantification of paracetamol content in solid pharmaceutical formulations. In this method paracetamol content is directly analyzed without solvent extraction. KBr pellets were formulated for the acquisition of FTIR spectra in transmission mode. Two chemometric models: simple Beer's law and partial least squares employed over the spectral region of 1800-1000 cm-1 for quantification of paracetamol content had a regression coefficient of (R2) of 0.999. The limits of detection and quantification using FTIR spectroscopy were 0.005 mg g-1 and 0.018 mg g-1, respectively. Study for interference was also done to check effect of the excipients. There was no significant interference from the sample matrix. The results obviously showed the sensitivity of transmission FTIR spectroscopic method for pharmaceutical analysis. This method is green in the sense that it does not require large volumes of hazardous solvents or long run times and avoids prior sample preparation.

Preparation and characterization of Tb3+ ions doped zincborophosphate glasses for green emission

NASA Astrophysics Data System (ADS)

Bindu, S. Hima; Raju, D. Siva; Krishna, V. Vinay; Raju, Ch. Linga

2017-06-01

The present study reports the preparation of various concentrations of Tb3+ ions doped zincborophosphate glasses and analysis by XRD, FTIR, optical, emission and decay curve spectras. The effect of borate groups on the phosphate was evidenced by FTIR spectroscopy. The JO intensity parameters was calculated using Judd-Offlet theory. The fluroscence spectra of Tb3+ doped zincborophosphate glasses revealed the efficient blue and green emissions due to 5D3 and 5D4 excited levels to 7Fj ground state respectively. The decay curves exhibits single exponential curves for all the Tb3+ ion concentrations. Various radiative and fluorescence parameters are calculated using JO intensity parameters. Based on the results obtained in the present study, the Tb3+ ions doped zincborophosphate glasses behaves as a efficient laser active materials for highintensity emissions in the green region.

DFT simulation, quantum chemical electronic structure, spectroscopic and structure-activity investigations of 4-acetylpyridine

NASA Astrophysics Data System (ADS)

Atilgan, A.; Yurdakul, Ş.; Erdogdu, Y.; Güllüoğlu, M. T.

2018-06-01

The spectroscopic (UV-Vis and infrared), structural and some electronic property observations of the 4-acetylpyridine (4-AP) were reported, which are investigated by using some spectral methods and DFT calculations. FT-IR spectra were obtained for 4-AP at room temperature in the region 4000 cm-1- 400 cm-1. In the DFT calculations, the B3LYP functional with 6-311G++G(d,p) basis set was applied to carry out the quantum mechanical calculations. The Fourier Transform Infrared (FT-IR) and FT-Raman spectra were interpreted by using of normal coordinate analysis based on scaled quantum mechanical force field. The present work expands our understanding of the both the vibrational and structural properties as well as some electronic properties of the 4-AP by means of the theoretical and experimental methods.

Biogenic and biomass burning organic aerosol in a boreal forest at Hyytiälä, Finland, during HUMPPA-COPEC 2010

NASA Astrophysics Data System (ADS)

Corrigan, A. L.; Russell, L. M.; Takahama, S.; Äijälä, M.; Ehn, M.; Junninen, H.; Rinne, J.; Petäjä, T.; Kulmala, M.; Vogel, A. L.; Hoffmann, T.; Ebben, C. J.; Geiger, F. M.; Chhabra, P.; Seinfeld, J. H.; Worsnop, D. R.; Song, W.; Auld, J.; Williams, J.

2013-06-01

Submicron aerosol particles were collected during July and August 2010 in Hyytiälä, Finland, to determine the composition and sources of aerosol at that Boreal forest site. Submicron particles were collected on Teflon filters and analyzed by Fourier transform infrared (FTIR) spectroscopy for organic functional groups (OFG). Positive matrix factorization (PMF) was applied to aerosol mass spectrometry (AMS) measurements and FTIR spectra to identify summertime sources of submicron aerosol mass at the sampling site. The two largest sources of organic mass (OM) in particles identified at Hyytiälä were (1) biogenic aerosol from surrounding local forest and (2) biomass burning aerosol, transported 4-5 days from large wildfires burning near Moscow, Russia, and northern Ukraine. The robustness of this apportionment is supported by the agreement of two independent analytical methods for organic measurements with three statistical techniques. FTIR factor analysis was more sensitive to the chemical differences between biogenic and biomass burning organic components, while AMS factor analysis had a higher time resolution that more clearly linked the temporal behavior of separate OM factors to that of different source tracers even though their fragment mass spectrum were similar. The greater chemical sensitivity of the FTIR is attributed to the nondestructive preparation and the functional group specificity of spectroscopy. The FTIR spectra show strong similarities among biogenic and biomass burning factors from different regions as well as with reference OM (namely olive tree burning BBOA and α-pinene chamber secondary organic aerosol (SOA)). The biogenic factor correlated strongly with temperature and oxidation products of biogenic volatile organic compounds (BVOCs), included more than half oxygenated OFGs (carbonyl groups at 29% and carboxylic acid groups at 22%), and represented 35% of the submicron OM. Compared to previous studies at Hyytiälä, the summertime biogenic OM is 1.5 to 3 times larger than springtime biogenic OM (0.64 μg m-3 and 0.4 μg m-3, measured in 2005 and 2007, respectively), even though it contributed only 35% of OM. The biomass burning factor contributed 25% OM on average and up to 62% OM during three periods of transported biomass burning emissions: 26-28 July, 29-30 July, and 8-9 August, with OFG consisting mostly of carbonyl (41%) and alcohol (25%) groups. The high summertime terrestrial biogenic OM (1.7 μg m-3) and the high biomass burning contributions (1.2 μg m-3) were likely due to the abnormally high temperatures that resulted in both stressed boreal forest conditions with high regional BVOC emissions and numerous wildfires in upwind regions.

Biogenic and biomass burning organic aerosol in a boreal forest at Hyytiälä, Finland, during HUMPPA-COPEC 2010

NASA Astrophysics Data System (ADS)

Corrigan, A. L.; Russell, L. M.; Takahama, S.; Äijälä, M.; Ehn, M.; Junninen, H.; Rinne, J.; Petäjä, T.; Kulmala, M.; Vogel, A. L.; Hoffmann, T.; Ebben, C. J.; Geiger, F. M.; Chhabra, P.; Seinfeld, J. H.; Worsnop, D. R.; Song, W.; Auld, J.; Williams, J.

2013-12-01

Submicron aerosol particles were collected during July and August 2010 in Hyytiälä, Finland, to determine the composition and sources of aerosol at that boreal forest site. Submicron particles were collected on Teflon filters and analyzed by Fourier transform infrared (FTIR) spectroscopy for organic functional groups (OFGs). Positive matrix factorization (PMF) was applied to aerosol mass spectrometry (AMS) measurements and FTIR spectra to identify summertime sources of submicron aerosol mass at the sampling site. The two largest sources of organic mass (OM) in particles identified at Hyytiälä were (1) biogenic aerosol from surrounding local forest and (2) biomass burning aerosol, transported 4-5 days from large wildfires burning near Moscow, Russia, and northern Ukraine. The robustness of this apportionment is supported by the agreement of two independent analytical methods for organic measurements with three statistical techniques. FTIR factor analysis was more sensitive to the chemical differences between biogenic and biomass burning organic components, while AMS factor analysis had a higher time resolution that more clearly linked the temporal behavior of separate OM factors to that of different source tracers even though their fragment mass spectrum were similar. The greater chemical sensitivity of the FTIR is attributed to the nondestructive preparation and the functional group specificity of spectroscopy. The FTIR spectra show strong similarities among biogenic and biomass burning factors from different regions as well as with reference OM (namely olive tree burning organic aerosol and α-pinene chamber secondary organic aerosol (SOA)). The biogenic factor correlated strongly with temperature and oxidation products of biogenic volatile organic compounds (BVOCs), included more than half of the oxygenated OFGs (carbonyl groups at 29% and carboxylic acid groups at 22%), and represented 35% of the submicron OM. Compared to previous studies at Hyytiälä, the summertime biogenic OM is 1.5 to 3 times larger than springtime biogenic OM (0.64 μg m-3 and 0.4 μg m-3, measured in 2005 and 2007, respectively), even though it contributed only 35% of OM. The biomass burning factor contributed 25% of OM on average and up to 62% of OM during three periods of transported biomass burning emissions: 26-28 July, 29-30 July, and 8-9 August, with OFG consisting mostly of carbonyl (41%) and alcohol (25%) groups. The high summertime terrestrial biogenic OM (1.7 μg m-3) and the high biomass burning contributions (1.2 μg m-3) were likely due to the abnormally high temperatures that resulted in both stressed boreal forest conditions with high regional BVOC emissions and numerous wildfires in upwind regions.

Spectral Mining for Discriminating Blood Origins in the Presence of Substrate Interference via Attenuated Total Reflection Fourier Transform Infrared Spectroscopy: Postmortem or Antemortem Blood?

PubMed

Takamura, Ayari; Watanabe, Ken; Akutsu, Tomoko; Ikegaya, Hiroshi; Ozawa, Takeaki

2017-09-19

Often in criminal investigations, discrimination of types of body fluid evidence is crucially important to ascertain how a crime was committed. Compared to current methods using biochemical techniques, vibrational spectroscopic approaches can provide versatile applicability to identify various body fluid types without sample invasion. However, their applicability is limited to pure body fluid samples because important signals from body fluids incorporated in a substrate are affected strongly by interference from substrate signals. Herein, we describe a novel approach to recover body fluid signals that are embedded in strong substrate interferences using attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy and an innovative multivariate spectral processing. This technique supported detection of covert features of body fluid signals, and then identified origins of body fluid stains on substrates. We discriminated between ATR FT-IR spectra of postmortem blood (PB) and those of antemortem blood (AB) by creating a multivariate statistics model. From ATR FT-IR spectra of PB and AB stains on interfering substrates (polyester, cotton, and denim), blood-originated signals were extracted by a weighted linear regression approach we developed originally using principal components of both blood and substrate spectra. The blood-originated signals were finally classified by the discriminant model, demonstrating high discriminant accuracy. The present method can identify body fluid evidence independently of the substrate type, which is expected to promote the application of vibrational spectroscopic techniques in forensic body fluid analysis.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Friedmann, T.A.; Tallant, D.R.; Barbour, J.C.

Carbon Nitride (CN{sub x}) films have been grown by ion-assisted pulsed-laser deposition (IAPLD). Graphite targets were laser ablated while bombarding the substrate with ions from a broad-beam Kaufman-type ion source. Ion voltage, current density, substrate temperature, and feed gas composition (N{sub 2} in Ar) were varied. Resultant films were characterized by Raman. Fourier transform infrared (FTIR), and Rutherford back scattering (RBS) spectroscopy. Samples with {approximately} 30% N/C ratio have been fabricated. The corresponding Raman and FTIR spectra indicate that nitrogen is incorporated into the samples by insertion into sp{sup 2}-bonded structures. A low level of C{identical_to}N triple bonds is alsomore » found. As the ion current and voltage are increased with a pure Ar ion beam, Raman peaks associated with nanocrystalline graphite appear in the spectra. Adding low levels of nitrogen to the ion beam first reduces the Raman intensity in the vicinity of the graphite disorder peak without adding detectable amounts of nitrogen to the films (as measured by RBS). At higher nitrogen levels in the ion beam, significant amounts of nitrogen are incorporated into the samples, and the magnitude of the ``disorder`` peak increases. By increasing the temperature of the substrate during deposition, the broad peak due mainly to sp{sup 2}-bonded C-N in the FTIR spectra is shifted to lower wavenumber. This could be interpreted as evidence of single-bonded C-N; however, it is more likely that the character of the sp{sup 2} bonding is changing.« less

The OH-Initiated Oxidation of CS2 in the Presence of NO: FTIR Matrix-Isolation and Theoretical Studies.

PubMed

Bil, A; Grzechnik, K; Sałdyka, M; Mielke, Z

2016-09-01

We studied the photochemistry of the carbon disulfide-nitrous acid system with the help of Fourier transform infrared (FTIR) matrix isolation spectroscopy and theoretical methods. The irradiation of the CS2···HONO complexes, isolated in solid argon, with the filtered output of the mercury lamp (λ > 345 nm) was found to produce OCS, SO2, and HNCS; HSCN was also tentatively identified. The (13)C, (15)N, and (2)H isotopic shifts as well as literature data were used for product identifications. The evolution of the measured FTIR spectra with irradiation time and the changes in the spectra after matrix annealing indicated that the identified molecules are the products of different reaction channels: OCS being a product of another reaction path than SO2 and HNCS or HSCN. The possible reaction channels between SC(OH)S/SCS(OH) radicals and NO were studied using DFT/B3LYP/aug-cc-pVTZ method. The SC(OH)S and/or SCS(OH) intermediates are formed when HONO attached to CS2 photodissociates into OH and NO. The calculations indicated that SC(OH)S radical can form with NO two stable adducts. The more stable SC(OH)S···NO structure is a reactant for a simple one-step process leading to OCS and HONS molecules. An alternative, less-stable complex formed between SC(OH)S and NO leads to formation of OCS and HSNO. The calculations predict only one stable complex between SCS(OH) radical and NO, which can dissociate along two channels leading to HNCS and SO2 or HSCN and SO2 as the end products. The identified photoproducts indicate that both SC(OH)S and SCS(OH) adducts are intermediates in the CS2 + OH + NO reaction leading to different reaction products.

Cutaneous approach towards clinical and pathophysiological aspects of hyperglycemia by ATR FTIR spectroscopy

NASA Astrophysics Data System (ADS)

Eikje, Natalja Skrebova; Sota, Takayuki; Aizawa, Katsuo

2007-07-01

Attempts were made to non-invasively detect glucose-specific spectral signals in the skin by ATR-FTIR spectroscopy. In vivo spectra were collected from the inner wrists of healthy, prediabetes and diabetes subjects in the 750-4000 cm -1 region, with a closer assessment of the glucose-related region between 1000 and 1180 cm -1. Spectra in vivo showed glucose-specific peaks at 1030, 1080, 1118 and 1151 cm -1, as a variety of glucose solutions are found in vitro. Based on the differences of intensities at 1030 and 1118 cm -1 two spectral patterns were seen: I 1118 > I 1030 for a diabetes and I 1030> I 1118 for non-diabetes subjects. The peak at 1030 cm -1 was used to assess glucose concentrations in the skin due to its good correlation with glucose concentrations in vitro. Calculated mean values of the peak at 1030 cm -1 showed evidence of correlation with blood glucose levels when grouped as <= 140, 140-200 and >= 200 mg/dL, though there was no constant correlation between them when compared before/after OGTT or at the fasting/postprandial states. Absorbances at 1030 cm -1 were not only increased in a dose-dependent manner in a diabetes patient, but were also generally higher than in non-diabetes subjects at 30 min OGTT assessment. Also we could monitor absorbances at 1030 cm -1 and determine their changes in the skin tissue at different times of OGTT. We assume that our approach to in vivo measurement and monitoring of glucose concentrations at 1030 cm -1 may be one of the indicators to assess glucose activity level and its changes in the skin tissue, and has further implications in the study of clinical and pathophysiological aspects of hyperglycemia in diabetes and non-diabetes subjects by ATR-FTIR spectroscopy.

Assessing dysplasia of a bronchial biopsy with FTIR spectroscopic imaging

NASA Astrophysics Data System (ADS)

Foreman, Liberty; Kimber, James A.; Oliver, Katherine V.; Brown, James M.; Janes, Samuel M.; Fearn, Tom; Kazarian, Sergei G.; Rich, Peter

2015-03-01

An FTIR image of an 8 µm section of de-paraffinised bronchial biopsy that shows a histological transition from normal to severe dysplasia/squamous cell carcinoma (SCC) in situ was obtained in transmission by stitching together images of 256 x 256 µm recorded using a 96 x 96 element FPA detector. Each pixel spectrum was calculated from 128 co-added interferograms at 4 cm-1 resolution. In order to improve the signal to noise ratio, blocks of 4x4 adjacent pixels were subsequently averaged. Analyses of this spectral image, after conversion of the spectra to their second derivatives, show that the epithelium and the lamina propria tissue types can be distinguished using the area of troughs at either 1591, 1334, 1275 or 1215 cm-1 or, more effectively, by separation into two groups by hierarchical clustering (HCA) of the 1614-1465 region. Due to an insufficient signal to noise ratio, disease stages within the image could not be distinguished with this extent of pixel averaging. However, after separation of the cell types, disease stages within either the epithelium or the lamina propria could be distinguished if spectra were averaged from larger, manually selected areas of the tissue. Both cell types reveal spectral differences that follow a transition from normal to cancerous histology. For example, spectral changes that occurred in the epithelium over the transition from normal to carcinoma in situ could be seen in the 1200-1000 cm-1 region, particularly as a decrease in the second derivative troughs at 1074 and 1036 cm-1 , consistent with changes in some form of carbohydrate. Spectral differences that indicate a disease transition from normal to carcinoma in the lamina propria could be seen in the 1350-1175 cm-1 and 1125-1030 cm-1 regions. Thus demonstrating that a progression from healthy to severe dysplasia/squamous cell carcinoma (SCC) in situ can be seen using FTIR spectroscopic imaging and multivariate analysis.

Application of mid-infrared spectroscopy in analyzing different segmented production of Angelica by AB-8 macroporous resin

NASA Astrophysics Data System (ADS)

Guo, Yizhen; Wang, Jingjuan; Lu, Lina; Sun, Suqin; Liu, Yang; Xiao, Yao; Qin, Youwen; Xiao, Lijuan; Wen, Haoran; Qu, Lei

2016-01-01

As complicated mixture systems, chemical components of Angelica are very difficult to identify and discriminate, so as not to control its quality effectively. In recent years, Mid-infrared spectroscopy has been innovatively employed to identify and assess the quality of Traditional Chinese medicine (TCM) products. In this paper, the macroscopic IR fingerprint method including Fourier transform infrared spectroscopy (FT-IR), the second derivative infrared spectroscopy (SD-IR) and two-dimensional correlation infrared spectroscopy (2D-IR), are applied to study and identify Angelica raw material, the decoction and different segmented production of AB-8 macroporous resin. FT-IR spectrum indicates that Angelica raw material is rich in sucrose and the correlation coefficient is 0.8465. The decoction of Angelica contains varieties of polysaccharides components and the content is gradually decreased with increasing concentration of ethanol. In addition, the decoction of Angelica contains a certain amount of protein components and 50% ethanol eluate has more protein than other eluates. Their second derivative spectra amplify the differences and reveal the potentially characteristic IR absorption bands, then we conclude that the decoction of Angelica contains a certain amount of ferulic acid and ligustilide. And 30% ethanol eluate, 50% ethanol eluate and 70% ethanol eluate are similar to ligustilide. Further, 2D-IR spectra enhance the spectral resolution and obtain much new information for discriminating the similar complicated samples. It is demonstrated that the above three-step infrared spectroscopy could be applicable for effective, visual and accurate analysis and identification of very complicated and similar mixture systems of traditional Chinese medicines.

Effect of L-Cysteine doping on growth and some characteristics of potassium dihydrogen phosphate single crystals

NASA Astrophysics Data System (ADS)

Mahadik, Ashwini; Soni, P. H.; Desai, C. F.

2017-12-01

Among quite a number of technologically important NLO materials, Potassium Dihydrogen Phosphate (KDP) is one of the most favourable ones for second harmonic generation applications, such as in electro-optic modulators, parametric oscillators and harmonic generators. The authors report here their studies on KDP crystals doped with L-Cysteine (1 mol% and 2 mol%). The dopant inclusion in the crystals was confirmed using Fourier transform infrared (FT-IR) spectroscopy and Powder X-Ray Diffraction (XRD). The XRD results also confirm the tetragonal structure with lattice parameters a = b = 7.45 Å and c = 6.98 Å. The presence of functional groups of crystals was analyzed using the FTIR spectra. For band gap evaluation, UV-Vis spectra were used and it was found to be 3.41 eV, 4.40eVand 4.50 eV, respectively in the cases of pure KDP, 1 mol% and 2 mol% L-Cysteine dopings. The spectra quality indicates good transparency of the doped crystals in the visible region, a feature quite desirable for applications in optoelectronics.

Rapid discrimination of pork in Halal and non-Halal Chinese ham sausages by Fourier transform infrared (FTIR) spectroscopy and chemometrics.

PubMed

Xu, L; Cai, C B; Cui, H F; Ye, Z H; Yu, X P

2012-12-01

Rapid discrimination of pork in Halal and non-Halal Chinese ham sausages was developed by Fourier transform infrared (FTIR) spectrometry combined with chemometrics. Transmittance spectra ranging from 400 to 4000 cm⁻¹ of 73 Halal and 78 non-Halal Chinese ham sausages were measured. Sample preparation involved finely grinding of samples and formation of KBr disks (under 10 MPa for 5 min). The influence of data preprocessing methods including smoothing, taking derivatives and standard normal variate (SNV) on partial least squares discriminant analysis (PLSDA) and least squares support vector machine (LS-SVM) was investigated. The results indicate removal of spectral background and baseline plays an important role in discrimination. Taking derivatives, SNV can improve classification accuracy and reduce the complexity of PLSDA. Possibly due to the loss of detailed high-frequency spectral information, smoothing degrades the model performance. For the best models, the sensitivity and specificity was 0.913 and 0.929 for PLSDA with SNV spectra, 0.957 and 0.929 for LS-SVM with second derivative spectra, respectively. Copyright © 2012 Elsevier Ltd. All rights reserved.

Synthesis and characterization of Y2O3 nano-material: An experimental and theoretical study

NASA Astrophysics Data System (ADS)

Ahmad, Sheeraz; Faizan, Mohd; Ahmad, Shabbir; Ikram, Mohd

2018-04-01

We made an attempt to synthesize pure Y2O3 nanomaterial by using the sol-gel method followed by annealing at 600°C and 900°C. The synthesized Y2O3 nanoparticle was characterized by using XRD, FTIR, and UV-Vis spectroscopy. The structural refinement was performed using FULLPROF software by the Rietveld method. The refinement parameters such as lattice constant, atomic position, occupancy, R-factor and goodness of fit (χ2) were calculated. The nanoparticle has a single phase cubic structure with Ia -3 space group. The main absorption band in FTIR spectra centered at 560 cm-1 is attributed to Y-O vibration while the broadband at 3450 cm-1 arises due to O-H vibration. The band gap was obtained from the reflectance spectra using the K-M function F(R∞). The optimized structural parameters and UV-Vis spectrum were calculated using DFT and TD-DFT/B3LYP methods in bulk phase of Y2O3 and compared with experimental UV-Vis spectra in nanophase.

FT-Raman, FT-IR and UV-visible spectral investigations and ab initio computations of anti-epileptic drug: Vigabatrin

NASA Astrophysics Data System (ADS)

Edwin, Bismi; Joe, I. Hubert

2013-10-01

Vibrational analysis of anti-epileptic drug vigabatrin, a structural GABA analog was carried out using NIR FT-Raman and FTIR spectroscopic techniques. The equilibrium geometry, various bonding features and harmonic vibrational wavenumbers were studied using density functional theory method. The detailed interpretation of the vibrational spectra has been carried out with the aid of VEDA.4 program. Vibrational spectra, natural bond orbital analysis and optimized molecular structure show clear evidence for the effect of electron charge transfer on the activity of the molecule. Predicted electronic absorption spectrum from TD-DFT calculation has been compared with the UV-vis spectrum. The Mulliken population analysis on atomic charges and the HOMO-LUMO energy were also calculated. Good consistency is found between the calculated results and experimental data for the electronic absorption as well as IR and Raman spectra. The blue-shifting of the Csbnd C stretching wavenumber reveals that the vinyl group is actively involved in the conjugation path. The NBO analysis confirms the occurrence of intramolecular hyperconjugative interactions resulting in ICT causing stabilization of the system.

Optical, Magnetic and Photocatalytic Activity Studies of Li, Mg and Sr Doped and Undoped Zinc Oxide Nanoparticles.

PubMed

Shanthi, S I; Poovaragan, S; Arularasu, M V; Nithya, S; Sundaram, R; Magdalane, C Maria; Kaviyarasu, K; Maaza, M

2018-08-01

Nanoparticles of Li, Mg and Sr doped and undoped zinc oxide was prepared by simple precipitation method. The structural, optical, and magnetic properties of the samples were investigated by the Powder X-ray Diffraction (XRD), Scanning Electron Microscope (SEM), Transmission Electron Microscope (TEM), Fourier Transform Infrared (FTIR) spectroscopy, Ultra-violet Visible spectroscopy (UV-vis) spectra, Photoluminescence (PL) and Vibrational Sample Magnetometer (VSM). The Powder X-ray diffraction data confirm the formation of hexagonal wurtzite structure of all doped and undoped ZnO. The SEM photograph reveals that the pores availability and particles size in the range of 10 nm-50 nm. FTIR and UV-Visible spectra results confirm the incorporation of the dopant into the ZnO lattice nanostructure. The UV-Visible spectra indicate that the shift of blue region (lower wavelength) due to bandgap widening. Photoluminescence intensity varies with doping due to the increase of oxygen vacancies in prepared ZnO. The pure ZnO exist paramagnetic while doped (Li, Mg and Sr) ZnO exist ferromagnetic property. The photocatalytic activity of the prepared sample also carried out in detail.

FT-Raman, FT-IR spectra and total energy distribution of 3-pentyl-2,6-diphenylpiperidin-4-one: DFT method.

PubMed

Subashchandrabose, S; Saleem, H; Erdogdu, Y; Rajarajan, G; Thanikachalam, V

2011-11-01

FT-Raman and FT-IR spectra were recorded for 3-pentyl-2,6-diphenylpiperidin-4-one (PDPO) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, infrared and the Raman scattering intensities were computed using DFT/6-31G(d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the infrared and Raman spectra, based on the total energy distribution (TED) of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated and compared with X-ray diffraction data. This comparison was good agreement. The intra-molecular charge transfer was calculated by means of natural bond orbital analysis (NBO). Hyperconjugative interaction energy was more during the π-π* transition. Energy gap of the molecule was found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable. Atomic charges of the carbon, nitrogen and oxygen were calculated using same level of calculation. Copyright © 2011 Elsevier B.V. All rights reserved.

Experimental (FT-IR, FT-Raman, 1H, 13C NMR) and theoretical study of alkali metal 2-aminobenzoates

NASA Astrophysics Data System (ADS)

Samsonowicz, M.; Świsłocka, R.; Regulska, E.; Lewandowski, W.

2008-09-01

The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 2-aminobenzoic acid was studied by the methods of molecular spectroscopy. The vibrational (FT-IR, FT-Raman) and NMR ( 1H and 13C) spectra for 2-aminobenzoic acid and its alkali metal salts were recorded. The assignment of vibrational spectra was done on the basis of literature data, theoretical calculations and our previous experience. Characteristic shifts of bands and changes in intensities of bands along the metal series were observed. The changes of chemical shifts of protons ( 1H NMR) and carbons ( 13C NMR) in the series of studied alkali metal 2-aminobenzoates were observed too. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G ∗∗ basis set. Geometric aromaticity indices, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR and Raman spectra were obtained. The calculated parameters were compared to experimental characteristic of studied compounds.

Optical properties of thin films of zinc oxide quantum dots and polydimethylsiloxane: UV-blocking and the effect of cross-linking.

PubMed

Eita, Mohamed; El Sayed, Ramy; Muhammed, Mamoun

2012-12-01

Thin films of polydimethylsiloxane (PDMS) and ZnO quantum dots (QDs) were built up as multilayers by spin-coating. The films are characterized by a UV-blocking ability that increases with increasing number of bilayers. Photoluminescence (PL) emission spectra of the thin films occur at 522 nm, which is the PL wavelength of the ZnO QDs dispersion, but with a lower intensity and a quantum yield (QY) less than 1% that of the dispersion. Cross-linking has introduced new features to the absorption spectra in that the absorption peak was absent. These changes were attributed to the morphological and structural changes revealed by transmission electron microscopy (TEM) and Fourier transform infrared spectroscopy (FTIR), respectively. TEM showed that the ZnO particle size in the film increased from 7 (±2.7) nm to 16 (±7.8) upon cross-linking. The FTIR spectra suggest that ZnO QDs are involved in the cross-linking of PDMS and that the surface of the ZnO QDs has been chemically modified. Copyright © 2012 Elsevier Inc. All rights reserved.

Synthesis and Characterization of Mesoporous Silica Functionalized with Calix[4]arene Derivatives

PubMed Central

Alahmadi, Sana M.; Mohamad, Sharifah; Maah, Mohd Jamil

2012-01-01

This work reports a new method to covalently attach calix[4]arene derivatives onto MCM-41, using a diisocyanate as a linker. The modified mesoporous silicates were characterized by fourier transform infrared spectroscopy (FTIR), thermal analysis (TGA) and elemental analysis. The FTIR spectra and TGA analysis verified that the calix[4]arene derivates are covalently attached to the mesoporous silica. The preservation of the MCM-41 channel system was checked by X-ray diffraction and nitrogen adsorption analysis. PMID:23202977

Abiotic degradation of glyphosate into aminomethylphosphonic acid in the presence of metals.

PubMed

Ascolani Yael, J; Fuhr, J D; Bocan, G A; Daza Millone, A; Tognalli, N; Dos Santos Afonso, M; Martiarena, M L

2014-10-08

Glyphosate [N-phosphono-methylglycine (PMG)] is the most used herbicide worldwide, particularly since the development of transgenic glyphosate-resistant (GR) crops. Aminomethylphosphonic acid (AMPA) is the main glyphosate metabolite, and it may be responsible for GR crop damage upon PMG application. PMG degradation into AMPA has hitherto been reckoned mainly as a biological process, produced by soil microorganisms (bacteria and fungi) and plants. In this work, we use density functional calculations to identify the vibrational bands of PMG and AMPA in surface-enhanced Raman spectroscopy (SERS) and attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectra experiments. SERS shows the presence of AMPA after glyphosate is deposited from aqueous solution on different metallic surfaces. AMPA is also detected in ATR-FTIR experiments when PMG interacts with metallic ions in aqueous solution. These results reveal an abiotic degradation process of glyphosate into AMPA, where metals play a crucial role.

Structural, Optical, and Vibrational Properties of ZnO Microrods Deposited on Silicon Substrate

NASA Astrophysics Data System (ADS)

Lahlouh, Bashar I.; Ikhmayies, Shadia J.; Juwhari, Hassan K.

2018-03-01

Zinc oxide (ZnO) microrod films deposited by spray pyrolysis on silicon substrate at 350 ± 5°C have been studied and evaluated, and compared with thin films deposited by electron beam to confirm the identity of the studied samples. The films were characterized using different techniques. The microrod structure was studied and confirmed by scanning electron microscopy. Fourier-transform infrared (FTIR) spectroscopy and x-ray diffraction analysis confirmed successful deposition of ZnO thin films with the expected wurtzite structure. Reflectance data showed a substantial drop across the whole studied wavelength range. The photoluminescence (PL) spectra of the studied samples showed a peak at ˜ 360 nm, representing a signature of ZnO. The shift in the PL peak position is due to defects and other species present in the films, as confirmed by FTIR and energy-dispersive x-ray spectroscopy results.

[Analysis of the 4th generation outer space bred Angelica dahurica by FTIR spectroscopy].

PubMed

Zhu, Yan-ying; Wu, Peng-le; Liu, Mei-yi; Wang, Zhi-zhou; Guo, Xi-hua; Guan, Ying

2012-03-01

The major components of the 4th generation outer space bred angelica and the ground group were determined and analyzed by Fourier transform infrared spectroscopy (FTIR) and second derivative spectrum, considering the large mutation of the plants with space mutagenesis. The results show that the content of the coumarin (1741 cm(-1)), which is the main active components of the space angelica dahurica increased, and the content of the protein (1 459, 1 419 cm(-1)) and the fat (930 cm(-1)) increased slightly, whereas the content of the starch and the dietary fiber reduced drastically. There are obvious differences between the peak values of the second derivative spectra of the plants, revealing that the outer space angelica dahurica contained amine component at 1 279 cm(-1). Space mutation breeding is favor of breeding angelica with better idiosyncrasy.

Extracellular biosynthesis of gold and silver nanoparticles using Krishna tulsi ( Ocimum sanctum) leaf

NASA Astrophysics Data System (ADS)

Philip, Daizy; Unni, C.

2011-05-01

Aqueous extract of Ocimum sanctum leaf is used as reducing agent for the environmentally friendly synthesis of gold and silver nanoparticles. The nanoparticles were characterized using UV-vis, transmission electron microscopy (TEM), X-ray diffraction (XRD) and FTIR analysis. These methods allow the synthesis of hexagonal gold nanoparticles having size ∼30 nm showing two surface plasmon resonance (SPR) bands by changing the relative concentration of HAuCl 4 and the extract. Broadening of SPR is observed at larger quantities of the extract possibly due to biosorption of gold ions. Silver nanoparticles with size in the range 10-20 nm having symmetric SPR band centered around 409 nm are obtained for the colloid synthesized at room temperature at a pH of 8. Crystallinity of the nanoparticles is confirmed from the XRD pattern. Biomolecules responsible for capping are different in gold and silver nanoparticles as evidenced by the FTIR spectra.

Characterization of semiconductor materials using synchrotron radiation-based near-field infrared microscopy and nano-FTIR spectroscopy.

PubMed

Hermann, Peter; Hoehl, Arne; Ulrich, Georg; Fleischmann, Claudia; Hermelink, Antje; Kästner, Bernd; Patoka, Piotr; Hornemann, Andrea; Beckhoff, Burkhard; Rühl, Eckart; Ulm, Gerhard

2014-07-28

We describe the application of scattering-type near-field optical microscopy to characterize various semiconducting materials using the electron storage ring Metrology Light Source (MLS) as a broadband synchrotron radiation source. For verifying high-resolution imaging and nano-FTIR spectroscopy we performed scans across nanoscale Si-based surface structures. The obtained results demonstrate that a spatial resolution below 40 nm can be achieved, despite the use of a radiation source with an extremely broad emission spectrum. This approach allows not only for the collection of optical information but also enables the acquisition of near-field spectral data in the mid-infrared range. The high sensitivity for spectroscopic material discrimination using synchrotron radiation is presented by recording near-field spectra from thin films composed of different materials used in semiconductor technology, such as SiO2, SiC, SixNy, and TiO2.

Theoretical (in B3LYP/6-3111++G** level), spectroscopic (FT-IR, FT-Raman) and thermogravimetric studies of gentisic acid and sodium, copper(II) and cadmium(II) gentisates.

PubMed

Regulska, E; Kalinowska, M; Wojtulewski, S; Korczak, A; Sienkiewicz-Gromiuk, J; Rzączyńska, Z; Swisłocka, R; Lewandowski, W

2014-11-11

The DFT calculations (B3LYP method with 6-311++G(d,p) mixed with LanL2DZ for transition metals basis sets) for different conformers of 2,5-dihydroxybenzoic acid (gentisic acid), sodium 2,5-dihydroxybenzoate (gentisate) and copper(II) and cadmium(II) gentisates were done. The proposed hydrated structures of transition metal complexes were based on the results of experimental findings. The theoretical geometrical parameters and atomic charge distribution were discussed. Moreover Na, Cu(II) and Cd(II) gentisates were synthesized and the composition of obtained compounds was revealed by means of elemental and thermogravimetric analyses. The FT-IR and FT-Raman spectra of gentisic acid and gentisates were registered and the effect of metals on the electronic charge distribution of ligand was discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

FTIR characterization of Bi2Sr2Can-1(Cu1-xFex)3O10+δ with (n=3, x = 0.01) ceramic superconductor

NASA Astrophysics Data System (ADS)

Kumar, Rohitash; Singh, H. S.; Singh, Yadunath

2018-05-01

We synthesized a ceramic superconductor Bi2Sr2Can-1(Cu1-xFex)3O10+δ with (n = 3, x = 0.01) by usual method of oxides superconductor. In this paper, we report the characterization of the said sample by Fourier Transform Infrared Spectroscopic (FTIR) method. This method provides information about structural and compound bonding formation for the studied sample in powder form. The sharper peaks in the recorded spectra are reflecting with a functional group in the high-frequency stretching and low frequency bending modes. In this study, the interaction between Cu-O and Fe-O bond occupies octahedral and tetrahedral positions due to occupancy of cations and anions. The increasing amount of (Fe) is showing the transmittance (T%) behavior with different bonding vibration modes.

Modification of wheat starch with succinic acid/acetanhydride and azelaic acid/acetanhydride mixtures. II. Chemical and physical properties.

PubMed

Ačkar, Durđica; Subarić, Drago; Babić, Jurislav; Miličević, Borislav; Jozinović, Antun

2014-08-01

The aim of this research was to investigate the influence of modification with succinic acid/acetanhydride and azelaic acid/acetanhydride mixtures on chemical and physical properties of wheat starch. Starch was isolated from two wheat varieties and modified with mixtures of succinic acid and acetanhydride and azelaic acid and acetanhydride in 4, 6 and 8% (w/w). Total starch content, resistant starch content, degree of modification, changes in FT-IR spectra, colour, gel texture and freeze-thaw stability were determined. Results showed that resistant starch content increased by both investigated modifications, and degree of modification increased proportionally to amount of reagents used. FT-IR analysis of modified starches showed peak around 1,740 cm(-1), characteristic for carbonyl group of ester. Total colour difference caused by modifications was detectable by trained people. Adhesiveness significantly increased, while freeze-thaw stability decreased by both investigated modifications.

Buccal microbiology analyzed by infrared spectroscopy

NASA Astrophysics Data System (ADS)

de Abreu, Geraldo Magno Alves; da Silva, Gislene Rodrigues; Khouri, Sônia; Favero, Priscila Pereira; Raniero, Leandro; Martin, Airton Abrahão

2012-01-01

Rapid microbiological identification and characterization are very important in dentistry and medicine. In addition to dental diseases, pathogens are directly linked to cases of endocarditis, premature delivery, low birth weight, and loss of organ transplants. Fourier Transform Infrared Spectroscopy (FTIR) was used to analyze oral pathogens Aggregatibacter actinomycetemcomitans ATCC 29523, Aggregatibacter actinomycetemcomitans-JP2, and Aggregatibacter actinomycetemcomitans which was clinically isolated from the human blood-CI. Significant spectra differences were found among each organism allowing the identification and characterization of each bacterial species. Vibrational modes in the regions of 3500-2800 cm-1, the 1484-1420 cm-1, and 1000-750 cm-1 were used in this differentiation. The identification and classification of each strain were performed by cluster analysis achieving 100% separation of strains. This study demonstrated that FTIR can be used to decrease the identification time, compared to the traditional methods, of fastidious buccal microorganisms associated with the etiology of the manifestation of periodontitis.

Characterization of pure and composite resorcinol formaldehyde aerogels doped with silver

NASA Astrophysics Data System (ADS)

Attia, S. M.; Abdelfatah, M. S.; Mossad, M. M.

2017-07-01

A series of Resorcinol Formaldehyde (RF) aerogels composites with nanoparticles of sliver were prepared by the sol-gel method at different concentrations doped silver. FTIR spectra of pure and composite RF aerogels show six absorption bands attributed to -OH groups bonded to the benzene ring, stretching of -CH2- bonds and aromatic ring stretching. FTIR results ensured that sliver particles do not interact with aerogel network. UV-visible spectrum of pure silver show an absorbance peak at 420 nm attributed to the surface plasmon excitation of sliver Nano spheres. UV-visible spectral of pure and composite RF aerogels shows a steep decrease of absorption with wavelength after 500 nm, making sample’s color reddish brown. TEM and SEM images of pure and composite RF aerogels revealed that the textural arrangement of RF aerogels can be described as densely packed small nodules.

Effect of substituent of terpyridines on the in vitro antioxidant, antitubercular, biocidal and fluorescence studies of copper(II) complexes with clioquinol

NASA Astrophysics Data System (ADS)

Kharadi, G. J.

2014-01-01

An octahedral complexes of copper with clioquinol(CQ) and substituted terpyridine have been synthesized. The Cu(II) complexes have been characterized by elemental analyses, thermogravimetric analyses, magnetic moment measurements, FT-IR, electronic, 1H NMR and FAB mass spectra. Antimycobacterial screening of ligand and its copper compound against Mycobacterium tuberculosis shows clear enhancement in the antitubercular activity upon copper complexation. Ferric-reducing anti-oxidant power of all complexes were measured. The fluorescence spectra of complexes show red shift, which may be due to the chelation by the ligands to the metal ion. It enhances ligand ability to accept electrons and decreases the electron transition energy. The antimicrobial efficiency of the complexes were tested on five different microorganisms and showed good biological activity.

Molecular orbital studies (hardness, chemical potential, electronegativity and electrophilicity), vibrational spectroscopic investigation and normal coordinate analysis of 5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol

NASA Astrophysics Data System (ADS)

Muthu, S.; Renuga, S.

2014-01-01

FT-IR and FT-Raman spectra of 5-{1-hydroxy-2-[(propan-2-yl) amino] ethyl} benzene-1,3-diol (abbrevi- 54 ated as HPAEBD) were recorded in the region 4000-450 cm-1 and 4000-100 cm-1 respectively. The structure of the molecule was optimized and the structural characteristics were determined by density functional theory (B3LYP) and HF method with 6-31 G(d,p) as basis set. The theoretical wave numbers were scaled and compared with experimental FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated Potential energy distribution (PED). Stability of the molecule arising from hyperconjugation and charge delocalization is confirmed by the natural bond orbital analysis (NBO). The results show that electron density (ED) in the σ antibonding orbitals and E (2) energies confirm the occurrence of intra molecular charge transfer (ICT) within the molecule. The molecule orbital contributions were studied by using the total (TDOS), sum of α and β electron (αβDOS) density of States. Mulliken population analysis of atomic charges is also calculated. The calculated HOMO and LUMO energy gap shows that charge transfer occurs within the molecule. The electron density-based local reactivity descriptors such as Fukui functions were calculated to explain the chemical selectivity or reactivity site in this compound. On the basis of vibrational analyses, the thermodynamic properties of title compound at different temperatures have been calculated.

The MUSICA MetOp/IASI H2O and δD products: characterisation and long-term comparison to NDACC/FTIR data

NASA Astrophysics Data System (ADS)

Wiegele, A.; Schneider, M.; Hase, F.; Barthlott, S.; García, O. E.; Sepúlveda, E.; González, Y.; Blumenstock, T.; Raffalski, U.; Gisi, M.; Kohlhepp, R.

2014-04-01

Within the project MUSICA (MUlti-platform remote Sensing of Isotopologues for investigating the Cycle of Atmospheric water) ground- and space-based remote sensing as well as in-situ datasets of tropospheric water vapour isotopologues are provided. The space-based remote-sensing dataset is produced from spectra measured by the IASI (Infrared Atmospheric Sounding Interferometer) sensor and is potentially available on a global scale. Here, we present the MUSICA IASI data for three different geophysical locations (subtropics, mid-latitudes, and arctic) and we provide a comprehensive characterisation of the complex nature of such space-based isotopologue remote sensing products. The quality assessment study is complemented by a comparison to MUSICA's ground-based FTIR (Fourier-Transform InfraRed) remote sensing data retrieved from the spectra recorded at three different locations within the framework of NDACC (Network for the Detection of Atmospheric Composition Change). We confirm that IASI is able to measure tropospheric H2O profiles with a vertical resolution of about 4 km and a random error of about 10%. In addition IASI can observe middle tropospheric δD that adds complementary value to IASI's middle tropospheric H2O observations. Our study is both, a theoretical and an empirical proof that IASI has the capability for a global observation of middle tropospheric water vapour isotopologues on a daily timescale and at a quality that is sufficiently high for water cycle research purposes.

The MUSICA MetOp/IASI H2O and δD products: characterisation and long-term comparison to NDACC/FTIR data

NASA Astrophysics Data System (ADS)

Wiegele, A.; Schneider, M.; Hase, F.; Barthlott, S.; García, O. E.; Sepúlveda, E.; González, Y.; Blumenstock, T.; Raffalski, U.; Gisi, M.; Kohlhepp, R.

2014-08-01

Within the project MUSICA (MUlti-platform remote Sensing of Isotopologues for investigating the Cycle of Atmospheric water) ground- and space-based remote sensing as well as in situ data sets of tropospheric water vapour isotopologues are provided. The space-based remote-sensing data set is produced from spectra measured by the IASI (Infrared Atmospheric Sounding Interferometer) sensor and is potentially available on a global scale. Here, we present the MUSICA IASI data for three different geophysical locations (subtropics, midlatitudes, and Arctic), and we provide a comprehensive characterisation of the complex nature of such space-based isotopologue remote-sensing products. The quality assessment study is complemented by a comparison to MUSICA's ground-based FTIR (Fourier Transform InfraRed) remote-sensing data retrieved from the spectra recorded at three different locations within the framework of NDACC (Network for the Detection of Atmospheric Composition Change). We confirm that IASI is able to measure tropospheric H2O profiles with a vertical resolution of about 4 km and a random error of about 10%. In addition IASI can observe middle tropospheric δD that adds complementary value to IASI's middle tropospheric H2O observations. Our study presents theoretical and empirical proof that IASI has the capability for a global observation of middle tropospheric water vapour isotopologues on a daily timescale and at a quality that is sufficiently high for water cycle research purposes.

Dual fluorescence of syringaldazine

NASA Astrophysics Data System (ADS)

Rajendiran, N.; Balasubramanian, T.

2007-11-01

The absorption and fluorescence spectra of syringaldazine (SYAZ) has been recorded in solvents of different polarity, pH and β-cyclodextrin (β-CD) and compared with syringaldehyde (SYAL). The inclusion complex of SYAZ with β-CD is investigated by UV-vis, fluorimetry, AM 1, FT-IR, 1H NMR and scanning electron microscope (SEM). Δ G value suggests the inclusion process is an exothermic and spontaneous. In all solvents a dual fluorescence is observed for SYAZ, whereas, SYAL shows a dual luminescence only in polar solvents. The excitation spectra for the 410 nm is different from 340 nm indicate two different species present in this molecule. In pH solutions: (i) a large red shifted maxima is observed in the dianion and is due to large interactions between the aromatic ring and (ii) the large blue shift at pH ˜4.5, is due to dissociation of azine group and formation of aldehyde. β-CD studies reveal that, SYAZ forms a 1:2 complex from 1:1 complex with β-CD.

Microspectroscopy of spectral biomarkers associated with human corneal stem cells

PubMed Central

Nakamura, Takahiro; Kelly, Jemma G.; Trevisan, Júlio; Cooper, Leanne J.; Bentley, Adam J.; Carmichael, Paul L.; Scott, Andrew D.; Cotte, Marine; Susini, Jean; Martin-Hirsch, Pierre L.; Kinoshita, Shigeru; Martin, Francis L.

2010-01-01

Purpose Synchrotron-based radiation (SRS) Fourier-transform infrared (FTIR) microspectroscopy potentially provides novel biomarkers of the cell differentiation process. Because such imaging gives a “biochemical-cell fingerprint” through a cell-sized aperture, we set out to determine whether distinguishing chemical entities associated with putative stem cells (SCs), transit-amplifying (TA) cells, or terminally-differentiated (TD) cells could be identified in human corneal epithelium. Methods Desiccated cryosections (10 μm thick) of cornea on barium fluoride infrared transparent windows were interrogated using SRS FTIR microspectroscopy. Infrared analysis was performed through the acquisition of point spectra or image maps. Results Point spectra were subjected to principal component analysis (PCA) to identify distinguishing chemical entities. Spectral image maps to highlight SCs, TA cells, and TD cells of the cornea were then generated. Point spectrum analysis using PCA highlighted remarkable segregation between the three cell classes. Discriminating chemical entities were associated with several spectral differences over the DNA/RNA (1,425–900 cm−1) and protein/lipid (1,800–1480 cm−1) regions. Prominent biomarkers of SCs compared to TA cells and/or TD cells were 1,040 cm−1, 1,080 cm−1, 1,107 cm−1, 1,225 cm−1, 1,400 cm−1, 1,525 cm−1, 1,558 cm−1, and 1,728 cm−1. Chemical entities associated with DNA/RNA conformation (1,080 cm−1 and 1,225 cm−1) were associated with SCs, whereas protein/lipid biochemicals (1,558 cm−1 and 1,728 cm−1) most distinguished TA cells and TD cells. Conclusions SRS FTIR microspectroscopy can be employed to identify differential spectral biomarkers of SCs, TA cells, and/or TD cells in human cornea. This nondestructive imaging technology is a novel approach to characterizing SCs in situ. PMID:20520745

In situ observation on the dynamic process of evaporation and crystallization of sodium nitrate droplets on a ZnSe substrate by FTIR-ATR.

PubMed

Zhang, Qing-Nuan; Zhang, Yun; Cai, Chen; Guo, Yu-Cong; Reid, Jonathan P; Zhang, Yun-Hong

2014-04-17

Sodium nitrate is a main component of aging sea salt aerosol, and its phase behavior has been studied repeatedly with wide ranges observed in the efflorescence relative humidity (RH) in particular. Studies of the efflorescence dynamics of NaNO3 droplets deposited on a ZnSe substrate are reported, using an in situ Fourier transform infrared attenuated total reflection (FTIR-ATR) technique. The time-dependence of the infrared spectra of NaNO3 aerosols accompanying step changes in RH have been measured with high signal-to-noise ratio. From the IR difference spectra recorded, changes of the time-dependent absorption peak area of the O-H stretching band (ν-OH, ∼3400 cm(-1)) and the nitrate out-of-plane bending band (ν2-NO3(-), ∼836 cm(-1)) are obtained. From these measurements, changes in the IR signatures can be attributed to crystalline and solution phase nitrate ions, allowing the volume fraction of the solution droplets that have crystallized to be determined. Then, using these clear signatures of the volume fraction of droplets that have yet to crystallize, the homogeneous and heterogeneous nucleation kinetics can be studied from conventional measurements using a steady decline in RH. The nucleation rate measurements confirm that the rate of crystallization in sodium nitrate droplets is considerably less than in ammonium sulfate droplets at any particular degree of solute supersaturation, explaining the wide range of efflorescence RHs observed for sodium nitrate in previous studies. We demonstrate that studying nucleation kinetics using the FTIR-ATR approach has many advantages over brightfield imaging studies on smaller numbers of larger droplets or measurements made on single levitated particles.