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Sample records for reflectance-fourier transform infrared

  1. Preliminary Method for Direct Quantification of Colistin Methanesulfonate by Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy

    PubMed Central

    Niece, Krista L.

    2015-01-01

    Colistin use has increased in response to the advent of infections caused by multidrug-resistant organisms. It is administered parenterally as an inactive prodrug, colistin methanesulfonate (CMS). Various formulations of CMS and labeling conventions can lead to confusion about colistin dosing, and questions remain about the pharmacokinetics of CMS. Since CMS does not have strong UV absorbance, current methods employ a laborious process of chemical conversion to colistin followed by precolumn derivatization to detect formed colistin by high-performance liquid chromatography. Here, we report a method for direct quantification of colistin methanesulfonate by attenuated total reflectance Fourier transform infrared spectroscopy (ATR FTIR). PMID:26124160

  2. Attenuated total reflectance Fourier transform infrared spectroscopy analysis of red seal inks on questioned document.

    PubMed

    Nam, Yun Sik; Park, Jin Sook; Kim, Nak-Kyoon; Lee, Yeonhee; Lee, Kang-Bong

    2014-07-01

    Seals are traditionally used in the Far East Asia to stamp an impression on a document in place of a signature. In this study, an accuser claimed that a personal contract regarding mining development rights acquired by a defendant was devolved to the accuser because the defendant stamped the devolvement contract in the presence of the accuser and a witness. The accuser further stated that the seal ink stamped on the devolvement contract was the same as that stamped on the development rights application document. To verify this, the seals used in two documents were analyzed using micro-attenuated total reflectance Fourier transform infrared spectroscopy and infrared spectra. The findings revealed that the seals originated from different manufacturers. Thus, the accuser's claim on the existence of a devolvement contract was proved to be false.

  3. Applications of diffuse reflectance Fourier transform infrared spectroscopy to fiber-reinforced composites

    SciTech Connect

    Cole, K.C.; Noel, D.; Hechler, J.J.

    1988-12-01

    Diffuse reflectance Fourier transform infrared (FTIR) spectroscopy can be used to obtain infrared spectra directly from the surface of composite materials, with little or no sample preparation. It is thus of interest as a nondestructive method for industrial inspection. In many cases, the IR spectra provide detailed information concerning the chemical composition and molecular structure of the material. The technique works particularly well for carbon-fiber composites. This paper describes the principles involved, some factors which influence the quality of the spectra, and a number of examples of applications. These include the characterization of epoxy matrices (composition, curing, degradation), the detection of surface contamination, and the determination of the degree of crystallinity in poly(phenylene sulfide)-based composites. 24 references.

  4. Minimally invasive screening for colitis using attenuated total internal reflectance fourier transform infrared spectroscopy.

    PubMed

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

    2017-03-01

    This article describes a rapid, simple and cost-effective technique that could lead to a screening method for colitis without the need for biopsies or in vivo measurements. This screening technique includes the testing of serum using Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) spectroscopy for the colitis-induced increased presence of mannose. Chronic (Interleukin 10 knockout) and acute (Dextran Sodium Sulphate-induced) models for colitis are tested using the ATR-FTIR technique. Arthritis (Collagen Antibody Induced Arthritis) and metabolic syndrome (Toll like receptor 5 knockout) models are also tested as controls. The marker identified as mannose uniquely screens and distinguishes the colitic from the non-colitic samples and the controls. The reference or the baseline spectrum could be the pooled and averaged spectra of non-colitic samples or the subject's previous sample spectrum. This shows the potential of having individualized route maps of disease status, leading to personalized diagnosis and drug management.

  5. Brain tumour differentiation: rapid stratified serum diagnostics via attenuated total reflection Fourier-transform infrared spectroscopy.

    PubMed

    Hands, James R; Clemens, Graeme; Stables, Ryan; Ashton, Katherine; Brodbelt, Andrew; Davis, Charles; Dawson, Timothy P; Jenkinson, Michael D; Lea, Robert W; Walker, Carol; Baker, Matthew J

    2016-05-01

    The ability to diagnose cancer rapidly with high sensitivity and specificity is essential to exploit advances in new treatments to lead significant reductions in mortality and morbidity. Current cancer diagnostic tests observing tissue architecture and specific protein expression for specific cancers suffer from inter-observer variability, poor detection rates and occur when the patient is symptomatic. A new method for the detection of cancer using 1 μl of human serum, attenuated total reflection-Fourier transform infrared spectroscopy and pattern recognition algorithms is reported using a 433 patient dataset (3897 spectra). To the best of our knowledge, we present the largest study on serum mid-infrared spectroscopy for cancer research. We achieve optimum sensitivities and specificities using a Radial Basis Function Support Vector Machine of between 80.0 and 100 % for all strata and identify the major spectral features, hence biochemical components, responsible for the discrimination within each stratum. We assess feature fed-SVM analysis for our cancer versus non-cancer model and achieve 91.5 and 83.0 % sensitivity and specificity respectively. We demonstrate the use of infrared light to provide a spectral signature from human serum to detect, for the first time, cancer versus non-cancer, metastatic cancer versus organ confined, brain cancer severity and the organ of origin of metastatic disease from the same sample enabling stratified diagnostics depending upon the clinical question asked.

  6. Attenuated total reflectance Fourier-transform infrared spectroscopy of carboxylic acids adsorbed onto mineral surfaces

    NASA Astrophysics Data System (ADS)

    Kubicki, J. D.; Schroeter, L. M.; Itoh, M. J.; Nguyen, B. N.; Apitz, S. E.

    1999-09-01

    A suite of naturally-occurring carboxylic acids (acetic, oxalic, citric, benzoic, salicylic and phthalic) and their corresponding sodium salts were adsorbed onto a set of common mineral substrates (quartz, albite, illite, kaolinite and montmorillonite) in batch slurry experiments. Solution pH's of approximately 3 and 6 were used to examine the effects of pH on sorption mechanisms. Attenuated total reflectance Fourier-transform infrared (ATR FTIR) spectroscopy was employed to obtain vibrational frequencies of the organic ligands on the mineral surfaces and in solution. UV/visible spectroscopy on supernatant solutions was also employed to confirm that adsorption from solution had taken place for benzoic, salicylic and phthalic acids. Molecular orbital calculations were used to model possible surface complexes and interpret the experimental spectra. In general, the tectosilicates, quartz and albite feldspar, did not chemisorb (i.e., strong, inner-sphere adsorption) the carboxylate anions in sufficient amounts to produce infrared spectra of the organics after rinsing in distilled water. The clays (illite, kaolinite and montmorillonite) each exhibited similar ATR FTIR spectra. However, the illite sample used in this study reacted to form strong surface and aqueous complexes with salicylic acid before being treated to remove free Fe-hydroxides. Chemisorption of carboxylic acids onto clays is shown to be limited without the presence of Fe-hydroxides within the clay matrix.

  7. Secondary cell wall development in cotton fibers as examined with attenuated total reflection Fourier transform infrared spectroscopy

    USDA-ARS?s Scientific Manuscript database

    Cotton fibers harvested at 18, 20, 24, 28, 32, 36 and 40 days after flowering were examined using attenuated total reflection Fourier transform-infrared (ATR FT-IR) spectroscopy. The selected harvesting points coincide with secondary cell wall (SCW) development in the fibers. Progressive but moderat...

  8. Diffuse-Reflectance Fourier-Transform Mid-Infrared Spectroscopy as a Method of Characterizing Changes in Soil Organic Matter

    USDA-ARS?s Scientific Manuscript database

    Diffuse-Reflectance Fourier-Transform Mid-Infrared Spectroscopy (FTIR) can be used quickly and non destructively to identify and quantify the presence of important organic functional groups in environmental samples. However, soils contain myriad organic and inorganic components that absorb in the M...

  9. Diffuse-reflectance fourier-transform mid-infrared spectroscopy as a method of characterizing changes in soil organic matter

    USDA-ARS?s Scientific Manuscript database

    Diffuse-Reflectance Fourier-Transform Mid-Infrared Spectroscopy (MidIR) can identify the presence of important organic functional groups in soil organic matter (SOM). Soils contain myriad organic and inorganic components that absorb in the MidIR so spectral interpretation needs to be validated in or...

  10. Characterization of ultrathin silicon oxide films with mirror-enhanced polarized reflectance Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Cui, Zhenjiang; Takoudis, Christos G.

    2001-05-01

    Ultrathin silicon oxide films thermally grown on Si (100) are characterized with mirror-enhanced polarized reflectance Fourier transform infrared spectroscopy (MEPR-FTIR). MEPR-FTIR is proposed to effectively probe properties of ultrathin films. Using a mirror and a polarizer, MEPR-FTIR overcomes the difficulty of weak IR intensities normally encountered in ultrathin gate dielectrics such as SiO2; the intensity of the silicon oxide longitudinal optical (LO) mode is found to increase by a factor of about 20. Therefore, FTIR spectrometers with sensitivity down to 0.01% may allow even submonolayer probing of silicon oxide on Si substrates. The relationship between film thickness and IR intensity of the LO mode at 1252 cm-1 is presented for silicon oxide films as thin as a few Å thick. Independent measurements with ellipsometry, cross-sectional transmission electron microscopy, and x-ray photoelectron spectroscopy as well as theoretical predictions using the general Fresnel function are utilized. Although nonlinear overall, the theoretically predicted relationship between the MEPR-FTIR intensity and film thickness is almost linear within the range 0-50 Å. Experimental data are shown to agree very well with the theoretical calculations for two different kinds of oxides: thermal oxides grown at 1050 °C and native oxides. Such results suggest that the MEPR-FTIR can be useful as an ex situ or in situ technique for thickness measurements and, in fact, for other properties of ultrathin gate dielectrics.

  11. Early detection of cell activation events by means of attenuated total reflection Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Titus, Jitto; Filfili, Chadi; Hilliard, Julia K.; Ward, John A.; Unil Perera, A. G.

    2014-06-01

    Activation of Jurkat T-cells in culture following treatment with anti-CD3 (Cluster of Differentiation 3) antibody is detectable by interrogating the treated T-cells using the Attenuated Total Reflection-Fourier Transform Infrared (ATR-FTIR) Spectroscopy technique. Cell activation was detected within 75 min after the cells encountered specific immunoglobulin molecules. Spectral markers noted following ligation of the CD3 receptor with anti CD3 antibody provides proof-of-concept that ATR-FTIR spectroscopy is a sensitive measure of molecular events subsequent to cells interacting with anti-CD3 Immunoglobulin G. The resultant ligation of the CD3 receptor results in the initiation of well defined, specific signaling pathways that parallel the measurable molecular events detected using ATR-FTIR. Paired t-test with post-hoc Bonferroni corrections for multiple comparisons has resulted in the identification of statistically significant spectral markers (p < 0.02) at 1367 and 1358 cm-1. Together, these data demonstrate that early treatment-specific cellular events can be measured by ATR-FTIR and that this technique can be used to identify specific agents via the responses of the cell biosensor at different time points postexposure.

  12. Effects of oxidative irrigants on root dentin structure: Attenuated Total Reflection Fourier Transform Infrared Spectroscopy study.

    PubMed

    Atabek, Didem; Bodur, Haluk; Yalçin, Gözde; Kalayci, Şükrü

    2014-09-01

    The aim of this study was to compare the effect of oxidative irrigants on the organic and inorganic structure of root canal dentin. Fifty human 2nd premolar roots were used in the study. The dentin specimens prepared from those teeth were immersed in liquid nitrogen for 15 min. The frozen composition was titrated in a mixer and the obtained dentin powder was kept frozen at -70°C until use. Ten groups of 50mg dentin powder were immersed in agents (A: Ozone for 100 or 200 sec, B: 5.25% NaOCl, C: 2.25% NaOCl, D: 2% Chlorhexidine, E: 0.9% NaCl (control)) for 5 or 10 min. An Attenuated Total Reflection Fourier Transform Infrared Spectrophotometer (ATR FT-IR) was used to analyze dentin powder. The data were statistically analyzed by using Kruskall-Wallis analysis of variance. In all groups, collagen degradation was significantly increased compared to the control and 2% CHX groups (p<0.05). The use of ozone increased collagen degradation significantly compared to the use of 2.25% NaOCl and 2% Chlorhexidine for 5 min (p < 0.05). No significant differences were observed between ozone and 5.25% NaOCl-treated groups (p > 0.05). The structural composition of human dentin was significantly affected by the use of oxidative irrigants at higher concentrations.

  13. Monitoring the sorption of propanoic acid by montmorillonite using Diffuse Reflectance Fourier Transform Infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Parker, R. W.; Frost, R. L.

    1998-06-01

    This paper describes how Diffuse Reflectance Fourier Transform Infrared (DRIFT) spectroscopy was used to monitor the sorption behavior of a short chain fatty acid, propanoic acid, on the clay mineral, montmorillonite. Organic acids bind to montmorillonite in two ways, either by dipole interaction with the oxygens in the interlayer space, or by bonding of the carboxylate anions to exposed aluminum ions. The DRIFT spectra of propanoic acid-montmorillonite complexes have bands at 1728 and 1554 cm-1, which are attributed to the symmetric, and antisymmetric stretching vibrations, respectively, of the C=O, ν(C=O)s, and O-C-O, ν(O-C-O)a, bonds of the carboxylic acid group. Each band represents one of the two different binding modes. These bands can be used to monitor the physical and chemical adsorption of the acid by the montmorillonite. When the peak area of each vibration is plotted against increasing acid concentration, both increase to a maximum. However the peak area for the ν(O-C-O)a vibration reaches a maximum at a much lower acid concentration than the ν(O=O)s vibration. The former maximum corresponds to saturation of the available binding sites on the edge surface aluminum ions. This concentration can be used to calculate the number of binding sites on the clay crystal. Where propanoic acid is allowed to diffuse from the clay, the bound fraction remains on the montmorillonite reducing the available acid that can be desorbed or leached from the clay.

  14. Attenuated total reflectance fourier transform infrared analysis of fly ash geopolymer gel aging.

    PubMed

    Rees, Catherine A; Provis, John L; Lukey, Grant C; van Deventer, Jannie S J

    2007-07-17

    Structural changes in fly ash geopolymers activated with different sodium hydroxide and silicate concentrations are investigated using attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy over a period of 200 days. A strong correlation is found between the concentration of silicate monomer in the activating solution and the position of the main Si-O-T stretching band in the FTIR spectrum, which gives an indication of the relative changes in the gel Si/Al ratio. The FTIR spectra of geopolymer samples with activating solution concentrations of up to 1.2 M SiO2 indicate that an Al-rich gel forms before the final gel composition is reached. The time required for the system to reach a steady gel composition depends on the silicate activating solution concentration and speciation. Geopolymers activated with solutions containing predominantly high-order silicate species rapidly reach a steady gel composition without first forming an Al-rich gel. A minimum silicate monomer concentration of approximately 0.6 M is required to shift the geopolymer synthesis mechanism from hydroxide activation to silicate activation. Silicate speciation in the activating solutions also affects zeolite formation and geopolymer microstructures, with a more homogeneous microstructure and less zeolite formation observed at a higher SiO2 content.

  15. [Characterization of oxidation on pyrite by in situ attenuated total reflection-Fourier transform infrared spectroscopy].

    PubMed

    Zhang, Ping; Chen, Yong-Heng; Liu, Juan; Wang, Chun-Lin

    2008-11-01

    Pyrite is one of common natural minerals in the environment, which is easily oxidated and is the main source of acidity mine drainage (AMD). The study on the oxidation of pyrite is helpful to comprehend the mechanism of its pollution. In the present paper, the oxidation of pyrite under the condition of air and water was respectively investigated by the attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR) through the designing experiment on the formation of carbon dioxide by the reaction of carbonate in pyrite with sulfuric acid formed by the oxidation of pyrite. The CO2 measurement by in situ ATR indicated that the oxidation rate of pyrite both in the air and in water both reduced by time and the latter reduced more obviously than the former, which indicates that the oxidation rate of pyrite in water is slower than that in the air. In the ATR measurement, the double absorption peaks at 2 350 cm(-1) that indicates CO2 have high selectivity, and permits the in situ analysis.

  16. Discerning some Tylenol brands using attenuated total reflection Fourier transform infrared data and multivariate analysis techniques.

    PubMed

    Msimanga, Huggins Z; Ollis, Robert J

    2010-06-01

    Principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) were used to classify acetaminophen-containing medicines using their attenuated total reflection Fourier transform infrared (ATR-FT-IR) spectra. Four formulations of Tylenol (Arthritis Pain Relief, Extra Strength Pain Relief, 8 Hour Pain Relief, and Extra Strength Pain Relief Rapid Release) along with 98% pure acetaminophen were selected for this study because of the similarity of their spectral features, with correlation coefficients ranging from 0.9857 to 0.9988. Before acquiring spectra for the predictor matrix, the effects on spectral precision with respect to sample particle size (determined by sieve size opening), force gauge of the ATR accessory, sample reloading, and between-tablet variation were examined. Spectra were baseline corrected and normalized to unity before multivariate analysis. Analysis of variance (ANOVA) was used to study spectral precision. The large particles (35 mesh) showed large variance between spectra, while fine particles (120 mesh) indicated good spectral precision based on the F-test. Force gauge setting did not significantly affect precision. Sample reloading using the fine particle size and a constant force gauge setting of 50 units also did not compromise precision. Based on these observations, data acquisition for the predictor matrix was carried out with the fine particles (sieve size opening of 120 mesh) at a constant force gauge setting of 50 units. After removing outliers, PCA successfully classified the five samples in the first and second components, accounting for 45.0% and 24.5% of the variances, respectively. The four-component PLS-DA model (R(2)=0.925 and Q(2)=0.906) gave good test spectra predictions with an overall average of 0.961 +/- 7.1% RSD versus the expected 1.0 prediction for the 20 test spectra used.

  17. Evaluation of various polyethylene as potential dosimeters by attenuated total reflectance-Fourier-transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Halperin, Fred; Collins, Greta; DiCicco, Michael; Logar, John

    2014-12-01

    Various types of polyethylene (PE) have been evaluated in the past for use as a potential dosimeter, chiefly via the formation of an unsaturated transvinylene (TV) double-bond resulting from exposure to ionizing radiation. The utilization of attenuated total reflectance Fourier-transform infrared (ATR-FTIR) spectroscopy in characterizing TV formation in irradiated PE for a potential dosimeter has yet to be fully developed. In this initial investigation, various PE films/sheets were exposed to ionizing radiation in a high-energy 5 megaelectron volt (MeV) electron beam accelerator in the 10-500 kilogray (kGy) dose range, followed by ATR-FTIR analysis of TV peak formation at the 965 cm-1 wavenumber. There was an upward trend in TV formation for low-density polyethylene (LDPE) films and high-density polyethylene (HDPE) sheets as a function of absorbed dose in the 10-50 kGy dose range, however, the TV response could not be equated to a specific absorbed dose. LDPE film displayed a downward trend from 50 kGy to 250 kGy and then scattering up to 500 kGy; HDPE sheets demonstrated an upward trend in TV formation up to 500 kGy. For ultra-high molecular weight polyethylene (UHMWPE) sheets irradiated up to 150 kGy, TV response was equivalent to non-irradiated UHMWPE, and a minimal upward trend was observed for 200 kGy to 500 kGy. The scatter of the data for the irradiated PE films/sheets is such that the TV response could not be equated to a specific absorbed dose. A better correlation of the post-irradiation TV response to absorbed dose may be attained through a better understanding of variables.

  18. [Attenuated total reflection-fourier transform infrared spectroscopic study of dried shark fin products].

    PubMed

    Han, Wan-qing; Luo, Hai-ying; Xian, Yan-ping; Luo, Dong-hui; Mu, Torng-na; Guo, Xin-dong

    2015-02-01

    Sixty-four pieces of shark fin dried products (including real, fake and artificial shark fin products) and real products coated with gelatin were rapidly and nondestructively analyzed by attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR). The characteristic of IR spectrograms among the above four kinds of samples were systematically studied and comparied, the results showed that the spectrograms of the same kind of samples were repeatable, and different kinds of shark fin products presented significant differences in the spectrograms, which mainly manifested as the specific absorption peaks of amido bonds in protein (1650, 1544 cm(-1)) and skeletal vibration in polysaccharide (1050 cm(-1)). The spectrograms of real shark fins were characterized by the strong absorption peaks of protein characteristic amide I and II absorbent (1650, 1544 cm(-1)) and relatively weak C--O--C vibration absorbent (1050 cm(-1)) owing to the high content of protein and relatively low level of polysaccharide. For fake shark fin products that were molded form by mixing together with the offcut of shark, collagen and other substances, the introduction of non-protein materials leaded to the weaker amido bonds absorbent than real products along with a 30 cm(-1) blue shift of amide I absorbent. Opposite to the real sample, the relatively strong absorption peak of polysaccharide (approximately 1047 cm(-1)) and barely existed amide absorbent were the key features of the spectrogram of artificial samples, which was synthersized by polysaccharide like sodium alginate. Real samples coated with gelatin, the peak strength of protein and polysaccharide were decreased simultaneously when the data collection was taken at the surface of sample, while the spectrogram presented no significant difference to real samples when the data was collected in the section. The results above indicated that by analyzing the characteristic of IR spectrograms and the value range of Apro

  19. Geographical differentiation of dried lentil seed (Lens culinaris) samples using diffuse reflectance Fourier transform infrared spectroscopy (DRIFTS) and discriminant analysis.

    PubMed

    Kouvoutsakis, G; Mitsi, C; Tarantilis, P A; Polissiou, M G; Pappas, C S

    2014-02-15

    Diffuse reflectance Fourier transform infrared spectroscopy (DRIFTS) and discriminant analysis were used for the geographical differentiation of dried lentil seed (Lens culinaris) samples. Specifically, 18 Greek samples and nine samples imported from other countries were distinguished using the 2250-1720 and 1275-955 cm⁻¹ spectral regions. The differentiation is complete. The combination of DRIFTS and discriminant analysis enables simple, rapid, cheap and accurate differentiation of commercial lentil seeds in terms of geographical origin.

  20. A preliminary evaluation of attenuated total reflection Fourier transform infrared spectroscopy for the hematological analysis of thalassemias.

    PubMed

    Wan, Jun-Hui; Tian, Pei-Ling; Yin, Hao; Han, Yun; Wei, Xiang-Cai; Pan, Tao

    2013-01-01

    The effectiveness of attenuated total reflection Fourier transform infrared spectroscopy for the hematological analysis of thalassemias was evaluated. The correlations of hemoglobin, mean corpuscular volume and mean corpuscular hemoglobin between routine method and attenuated total reflection Fourier transform infrared spectroscopy were analyzed using linear regression analysis. Appropriate cut-off values of predicted mean corpuscular volume and predicted mean corpuscular hemoglobin in screening of thalassemias were derived from the receiver operator characteristic curve conducted on 103 subjects. Obvious positive correlations of hemoglobin (beta=0.876, R(2)=0.791, P<0.001), mean corpuscular volume (beta=0.656, R(2)=0.516, P<0.001) and mean corpuscular hemoglobin (beta=0.674, R(2)=0.583, P<0.001) were observed between routine method and attenuated total reflection Fourier transform infrared spectroscopy. Based on the receiver operator characteristic curve analysis, the best cut off value of predicted mean corpuscular volume for the phenotype-positive subjects was found to be 79.9 fl with a sensitivity of 100.0% and a specificity of 97.8%, and the proposed cut off value of predicted mean corpuscular hemoglobin was 27.3 pg with a sensitivity of 100.0% and a specificity of 96.8%. The area under curve was 0.996 for predicted mean corpuscular volume and 0.992 for predicted mean corpuscular hemoglobin, respectively. The established method could be an additional potentially promising tool for the preliminary screening of thalassemias in population prevention and control program. The main advantage of this method is no unwanted chemical regents compared with conventional method. Strategy for the development of this method could be of use for the other important parameters of thalassemias. Copyright © 2012 The Canadian Society of Clinical Chemists. Published by Elsevier Inc. All rights reserved.

  1. Use of Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy To Identify Microbial Metabolic Products on Carbonate Mineral Surfaces▿ †

    PubMed Central

    Bullen, Heather A.; Oehrle, Stuart A.; Bennett, Ariel F.; Taylor, Nicholas M.; Barton, Hazel A.

    2008-01-01

    This paper demonstrates the use of attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy to detect microbial metabolic products on carbonate mineral surfaces. By creating an ATR-FTIR spectral database for specific organic acids using ATR-FTIR spectroscopy we were able to distinguish metabolic acids on calcite surfaces following Escherichia coli growth. The production of these acids by E. coli was verified using high-performance liquid chromatography with refractive index detection. The development of this technique has allowed us to identify microbial metabolic products on carbonate surfaces in nutrient-limited cave environments. PMID:18502924

  2. Diagnosis of colon cancer by attenuated total reflectance-Fourier transform infrared microspectroscopy and soft independent modeling of class analogy.

    PubMed

    Khanmohammadi, Mohammadreza; Garmarudi, Amir Bagheri; Ghasemi, Keyvan; Jaliseh, Hadigheh Kazemi; Kaviani, Ahmad

    2009-01-01

    This study tries to demonstrate that attenuated total reflectance-fourier transform infrared (ATR-FTIR) microspectroscopy in combination with chemometric methods can reliably distinguish malignant colon tissues from healthy ones. It is important to explore a noninvasive and rapid method for detection of colon cancer biopsies. Initially, principal component analysis was applied to examine the degree of separation between tissue samples. Soft independent modeling of class analogy (SIMCA) was also employed to evaluate the prediction accuracy of ATR-FTIR microspectroscopy for the diagnosis of colon cancer. There were significant differences in the fourier transform infrared spectra of normal and cancerous colon biopsies in the 1,800-900 cm(-1) spectral region. The SIMCA results demonstrated that the accuracy, specificity, and sensitivity of the proposed diagnostic method were 93.3, 100, and 88.2%, respectively, which could help satisfy clinical diagnostic requirements.

  3. 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.

  4. Application of attenuated total reflectance Fourier transform infrared spectrometry to the determination of sodium percarbonate in washing powder detergent.

    PubMed

    Khanmohammadi, M; Kargosha, K

    2005-02-15

    In this paper, a novel and precise analytical procedure has been developed for quantitative determination of sodium percarbonate (SPC) in washing powder. The method is based on the partial least squares (PLS) treatment of data obtained by attenuated total reflectance Fourier transform infrared (ATR FT-IR) spectrometry in wavenumber region of 1435-1342cm(-1). The statistical parameters such as R(2), RSD, SEC and SECV have been evaluated, and number of factors, number of scan and the resolution have been optimized. In this method R(2) and RSD for five independent analyses of a 0.552g per 100g solution of SPC, SEC for 10 standard samples and SECV for five validation samples were 0.998, 1.011, 0.002 and 0.039 respectively. Results obtained for six different commercial washing powders compared well with those obtained with a standard method.

  5. Differentiation of Body Fluid Stains on Fabrics Using External Reflection Fourier Transform Infrared Spectroscopy (FT-IR) and Chemometrics.

    PubMed

    Zapata, Félix; de la Ossa, Ma Ángeles Fernández; García-Ruiz, Carmen

    2016-04-01

    Body fluids are evidence of great forensic interest due to the DNA extracted from them, which allows genetic identification of people. This study focuses on the discrimination among semen, vaginal fluid, and urine stains (main fluids in sexual crimes) placed on different colored cotton fabrics by external reflection Fourier transform infrared spectroscopy (FT-IR) combined with chemometrics. Semen-vaginal fluid mixtures and potential false positive substances commonly found in daily life such as soaps, milk, juices, and lotions were also studied. Results demonstrated that the IR spectral signature obtained for each body fluid allowed its identification and the correct classification of unknown stains by means of principal component analysis (PCA) and soft independent modeling of class analogy (SIMCA). Interestingly, results proved that these IR spectra did not show any bands due to the color of the fabric and no substance of those present in daily life which were analyzed, provided a false positive. © The Author(s) 2016.

  6. Discrimination of Alicyclobacillus strains using nitrocellulose membrane filter and attenuated total reflectance fourier transform infrared spectroscopy.

    PubMed

    Wang, Jun; Yue, Tianli; Yuan, Yahong; Lu, Xiaonan; Shin, Joong-Han; Rasco, Barbara

    2011-03-01

    Alicyclobacillus spp. are thermoacidophilic, spore-forming bacteria, some of which cause spoilage in pasteurized and heat-treated apple juice products through the production of guaiacol. It would be helpful if a rapid method to detect and discriminate Alicyclobacillus strains was available. A simple and rapid sample preparation method using nitrocellulose membrane filter (NMF) and a single reflection horizontal attenuated total reflection (HATR) accessory with Fourier transform infrared (FT-IR) was developed here. Fourier transform infrared (FT-IR) spectroscopy was used and tested on 8 Alicyclobacillus strains (KF, WAC, NWN-13501, NWN-12697, NWN-12654, NWN-10682, 1016, 1101). A linear discriminant analysis (LDA) was established to discriminate Alicyclobacillus strains. The sample preparation method could successfully separated strains into different groups by principal component analysis (PCA). High identification accuracy (95%) was achieved with the LDA model. The method developed in the paper can be used to discriminate different Alicyclobacillus strains from each other making it possible to easily determine whether the strain of Alicyclobacillus present is associated with juice spoilage.

  7. Characterization of a variable angle reflection Fourier transform infrared accessory modified for surface plasmon resonance spectroscopy.

    PubMed

    Menegazzo, Nicola; Kegel, Laurel L; Kim, Yoon-Chang; Booksh, Karl S

    2010-10-01

    The Harrick AutoSeagull variable angle reflection accessory for Fourier transform infrared (FT-IR) spectrometers provides access to various spectroscopic techniques in a highly flexible platform. In particular, its ability to perform total internal reflection measurements is of interest because it also forms the basis for surface plasmon resonance (SPR) spectroscopy in prism-based configurations. The work presented here discusses the modification of the AutoSeagull to perform SPR spectroscopy, allowing for easy incorporation of the technique into most common FT-IR spectrometers. The wavelength dependency of the dielectric constant of the plasmon-supporting metal (in our case, gold) is largely responsible for the sensitivity attributed to changes in the sample's refractive index (RI) monitored by SPR spectroscopy. Furthermore, the optical properties of gold are such that when near-infrared (NIR) and/or mid-infrared (mid-IR) wavelengths are used to excite surface plasmons, higher sensitivities to RI changes are experienced compared to surface plasmons excited with visible wavelengths. The result is that in addition to instrumental simplicity, SPR analysis on FT-IR spectrometers, as permitted by the modified AutoSeagull, also benefits from the wavelength ranges accessible. Adaptation of the AutoSeagull to SPR spectroscopy involved the incorporation of slit apertures to minimize the angular spread reaching the detector, resulting in sharper SPR "dips" but at the cost of noisier spectra. In addition, discussion of the system's analytical performance includes comparison of dip quality as a function of slit size, tailoring of the dip minima location with respect to incident angle, and sensitivity to bulk RI changes.

  8. Correcting attenuated total reflection-Fourier transform infrared spectra for water vapor and carbon dioxide.

    PubMed

    Bruun, Susanne W; Kohler, Achim; Adt, Isabelle; Sockalingum, Ganesh D; Manfait, Michel; Martens, Harald

    2006-09-01

    Fourier transform infrared (FT-IR) spectroscopy is a valuable technique for characterization of biological samples, providing a detailed fingerprint of the major chemical constituents. However, water vapor and CO(2) in the beam path often cause interferences in the spectra, which can hamper the data analysis and interpretation of results. In this paper we present a new method for removal of the spectral contributions due to atmospheric water and CO(2) from attenuated total reflection (ATR)-FT-IR spectra. In the IR spectrum, four separate wavenumber regions were defined, each containing an absorption band from either water vapor or CO(2). From two calibration data sets, gas model spectra were estimated in each of the four spectral regions, and these model spectra were applied for correction of gas absorptions in two independent test sets (spectra of aqueous solutions and a yeast biofilm (C. albicans) growing on an ATR crystal, respectively). The amounts of the atmospheric gases as expressed by the model spectra were estimated by regression, using second-derivative transformed spectra, and the estimated gas spectra could subsequently be subtracted from the sample spectra. For spectra of the growing yeast biofilm, the gas correction revealed otherwise hidden variations of relevance for modeling the growth dynamics. As the presented method improved the interpretation of the principle component analysis (PCA) models, it has proven to be a valuable tool for filtering atmospheric variation in ATR-FT-IR spectra.

  9. Characterization of historic silk by polarized attenuated total reflectance Fourier transform infrared spectroscopy for informed conservation.

    PubMed

    Garside, Paul; Lahlil, Sophia; Wyeth, Paul

    2005-10-01

    When assessing historic textiles and considering appropriate conservation, display, and storage strategies, characterizing the physical condition of the textiles is essential. Our work has concentrated on developing nondestructive or micro-destructive methodologies that will permit this. Previously, we have demonstrated a correlation between the physical deterioration of unweighted and "pink" tin (IV) chloride weighted silk and certain measurable spectroscopic and chromatographic signatures, derived from polarized Fourier transform infrared attenuated total reflectance (FTIR-ATR) spectroscopy (Pol-ATR) and high-performance liquid chromatography (HPLC) microsampling analyses. The application of the Pol-ATR technique to aged silk characterization has now been extended to include a more comprehensive range of weighting methods and aging regimes. This was intended to replicate the full spectrum of states of deterioration observed in silk textiles, from pristine to heavily degraded. Breaking strength was employed as a measure of the physical integrity of the fibers, and, as expected, decreased with aging. An orientational crystallinity parameter, reflecting the microstructural ordering of the fibroin polymer within the fibers, was derived from the Pol-ATR spectra. A good correlation was observed between the breaking strength of the variety of fibers and this parameter. This suggests that the physical state of historic silk fabrics might be adequately characterized for conservation purposes by such indirect micromethodology.

  10. Applications of microstructured silicon wafers as internal reflection elements in attenuated total reflection Fourier transform infrared spectroscopy.

    PubMed

    Schumacher, Henrik; Künzelmann, Ulrich; Vasilev, Boris; Eichhorn, Klaus-Jochen; Bartha, Johann W

    2010-09-01

    A novel internal reflection element (IRE) for attenuated total reflection Fourier transform infrared (ATR-FT-IR) spectral acquisition is introduced and applied for several surface-sensitive measurements. It is based on microstructured double-side-polished (100) silicon wafers with v-shaped grooves of {111} facets on their backside. These facets of the so-called "microstructured single-reflection elements" (mSRE) are formed by a crystal-oriented anisotropic wet etching process within a conventional wafer structuring process. They are used to couple infrared radiation into and out of the IRE. In contrast to the application of the commonly used silicon multiple-reflection elements (MRE), the new elements provide single-reflection ATR measurements at the opposite wafer side by using simple reflection accessories without any special collimation. Due to the short light path, the spectral range covers the entire mid-infrared region with a high optical throughput, including the range of silicon lattice vibrations from 300 to 1500 cm(-1). In addition to typical ATR applications, i.e., the measurement of bulk liquids and soft materials, the new reflection elements can be effectively used and customer-specifically designed for in situ and ex situ investigations of aqueous solutions, thin films, and monolayers on Si. Examples presented in this article are in situ etching of native as well as thermal SiO(2) and characterization of polydimethylsiloxane (PDMS) films on Si under various measuring conditions.

  11. Diffuse Reflectance Fourier Transform Mid-Infrared Spectral Properties of Forages with Varied Fatty Acid Content

    USDA-ARS?s Scientific Manuscript database

    Ruminant diet can affect the fatty acid (FA) content of meat and dairy products, which indicates that managing forage consumption is important in determining the quality of the animal products. Mid-infrared spectroscopy is sensitive to changes in forage FA and has been used successfully to quantify ...

  12. Determination of molecular order in supported lipid membranes by internal reflection Fourier transform infrared spectroscopy.

    PubMed Central

    Citra, M J; Axelsen, P H

    1996-01-01

    When polarized internal reflection infrared spectroscopy is used to determine molecular order in supported lipid membranes, the results are critically dependent on the accuracy of assumptions made about the evanescent electric field amplitudes in the membrane. In this work, we examine several expressions used for calculating evanescent electric field amplitudes in supported lipid monolayers and bilayers, and test their validity by measuring the infrared dichroism of poly-gamma-benzyl-L-glutamate and poly-beta-benzyl-L-aspartate under conditions in which their molecular order is known. Our results indicate that treating such systems as a simple single interface between two semi-infinite bulk phases is more accurate than the commonly employed thin-film approximation. This implies that earlier conclusions about molecular order in supported lipid membranes may require substantial revision. PMID:8889156

  13. [Classification of oils by attenuated total reflectance-Fourier transform infrared spectrometry combined with pattern recognition techniques].

    PubMed

    Liu, Qian; Sun, Pei-Yan; Gao, Zhen-Hui; Cai, Wen-Sheng; Shao, Xue-Guang

    2010-03-01

    In the present work, the combination of attenuated total reflectance-Fourier transform infrared spectrometry (ATR-FTIR) and pattern recognition, including principal components analysis (PCA) and hierarchical cluster analysis (HCA), is used as a fast and convenient analytical tool to classify oil samples. Twenty five samples including crude oils and fuel oils with different total contents of n-alkanes were analyzed. It was found that multiplicative scatter correction (MSC) and continuous wavelet transform (CWT) as a pretreatment method could improve the classification results of pattern recognition. The classification results were proved to be in agreement with the origin of the oil samples. The oils with high content of n-alkanes and those with low content were classified clearly by this developed method, but it still had some constraint to differentiating oils with little difference. The present work provides a feasible method for quick classification of oils, which can be used for the initial identification of spill oils and afford useful information for the further identification of the oils.

  14. Determination of nitrogen dioxide in ambient air employing diffuse reflectance Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Verma, Santosh Kumar; Deb, Manas Kanti; Verma, Devsharan

    2008-10-01

    This paper presents the development of a simple and precise analytical method for the determination of nitrogen dioxide in ambient air. In this method nitrogen dioxide is determined in the form of nitrite. The determination of nitrogen dioxide needs no reagents except for a solution of sodium hydroxide mixed with sodium arsenite (NaOH-Na 2As 2O 3) which is used as an absorbing reagent for trapping the nitrogen dioxide from the atmosphere in the form of nitrite, i.e., a prior analysis step. The determination of submicrogram levels of nitrogen dioxide is based on the selection of a strong and sharp quantitative analytical peak at 1380 cm - 1 using diffuse reflectance infrared spectroscopy (DRS-FTIR). The limit of detection (LOD) and the limit of quantification of the method are found to be 0.008 μg g - 1 NO 2- and 0.05 μg g - 1 NO 2-, respectively. The precision in terms of standard deviation and relative standard deviation value at a level of 2 μg NO 2- / 0.1 g KBr for n = 10 is found to be 0.036 μg NO 2- and 1.8%, respectively. The relative standard deviation ( n = 10) for the determination of nitrogen dioxide in ambient air was observed to be in the range 2.6-3.8%. The method proposed is time-saving and eliminates the slow and cumbersome steps of pH maintenance of the reaction mixture and color formation of the EPA recommended spectrophotometric and other methods for quantitative determination of nitrogen dioxide.

  15. An examination of the sequence of intersecting lines using attenuated total reflectance-Fourier transform infrared spectral imaging.

    PubMed

    Bojko, Katherine; Roux, Claude; Reedy, Brian J

    2008-11-01

    In this study, the potential of attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectral imaging as a technique to determine the sequence of line crossings was examined. The technique was successful in determining the sequence of heterogeneous line intersections produced using ballpoint pens and laser printers. By imaging at characteristic frequencies, it was possible to form spectral images showing the spatial distribution of the materials. By examining the spectral images from the inks, it was possible to determine whether the ink was above or below the toner. In blind testing, ATR-FTIR spectral imaging results were directly compared to those obtained by eight experienced forensic document examiners using methods regularly employed in casework. ATR-FTIR spectral imaging was shown to achieve a 100% success rate in the blind tests, whereas some incorrect sequence determinations were made by the forensic document examiners when using traditional techniques. The technique was unable to image ink-jet printing, gel pens, roller ball pens, and felt-tip pens, and was also unable to determine the sequence of intersecting ballpoint pen lines.

  16. Modeling Microalgal Biosediment Formation based on Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Monitoring.

    PubMed

    Ogburn, Zachary L; Vogt, Frank

    2017-01-01

    With increasing amounts of anthropogenic pollutants being released into ecosystems, it becomes ever more important to understand their fate and interactions with living organisms. Microalgae play an important ecological role as they are ubiquitous in marine environments and sequester inorganic pollutants which they transform into organic biomass. Of particular interest in this study is their role as a sink for atmospheric CO2, a greenhouse gas, and nitrate, one cause of harmful algal blooms. Novel chemometric hard-modeling methodologies have been developed for interpreting phytoplankton's chemical and physiological adaptations to changes in their growing environment. These methodologies will facilitate investigations of environmental impacts of anthropogenic pollutants on chemical and physiological properties of marine microalgae (here: Nannochloropsis oculata). It has been demonstrated that attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy can gain insights into both and this study only focuses on the latter. From time-series of spectra, the rate of microalgal biomass settling on top of a horizontal ATR element is derived which reflects several of phytoplankton's physiological parameters such as growth rate, cell concentrations, cell size, and buoyancy. In order to assess environmental impacts on such parameters, microalgae cultures were grown under 25 different chemical scenarios covering 200-600 ppm atmospheric CO2 and 0.35-0.75 mM dissolved NO3(-). After recording time-series of ATR FT-IR spectra, a multivariate curve resolution-alternating least squares (MCR-ALS) algorithm extracted spectroscopic and time profiles from each data set. From the time profiles, it was found that in the considered concentration ranges only NO3(-) has an impact on the cells' physiological properties. In particular, the cultures' growth rate has been influenced by the ambient chemical conditions. Thus, the presented spectroscopic

  17. Combined Light Microscopy and Attenuated Total Reflection Fourier Transform Infrared Spectroscopy for Integration of Biofilm Structure, Distribution, and Chemistry at Solid-Liquid Interfaces

    PubMed Central

    Suci, P. A.; Siedlecki, K. J.; Palmer, R. J.; White, D. C.; Geesey, G. G.

    1997-01-01

    Reflected differential interference contrast microscopy and attenuated total reflection Fourier transform infrared spectroscopy were used to obtain complementary data on the structural and chemical properties of a biofilm. This information was obtained nondestructively, quasisimultaneously, and in real time, thereby permitting the verification of time-dependent relationships between the biofilm's population structure, distribution, and interfacial chemistry. The approach offers opportunities to examine these relationships on a variety of substrata in the presence of a bulk aqueous phase under controlled hydrodynamic conditions. PMID:16535743

  18. In Situ Focused Beam Reflectance Measurement (FBRM), Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) and Raman Characterization of the Polymorphic Transformation of Carbamazepine.

    PubMed

    Zhao, Yingying; Bao, Ying; Wang, Jingkang; Rohani, Sohrab

    2012-02-09

    The objective of this work was to study the polymorphic transformation of carbamazepine from Form II to Form III in 1-propanol during seeded isothermal batch crystallization. First, the pure Form II and Form III were obtained and characterized. Then their solubilities and metastable zone limits were measured by in-situ attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy and focused beam reflectance measurement (FBRM). A transition temperature at about 34.2 °C was deduced suggesting the enantiotropic nature of this compound over the studied temperature range. To quantify the polymorph ratio during the transformation process, a new in-situ quantitative method was developed to measure the fraction of Form II by Raman spectroscopy. Successful tracking of the nucleation of the stable form and the transformation from Form II to Form III during isothermal crystallization was achieved by Raman spectroscopy and FBRM. The results from these three in-situ techniques, FBRM, FTIR and Raman were consistent with each other. The results showed a strong dependency on the amount of seeds added during isothermal crystallization.

  19. Attenuated Total Reflection Fourier Transform Infrared Spectroscopy (ATR FT-IR) Applied to Study the Distribution of Ink Components in Printed Newspapers.

    PubMed

    Gómez, Nuria; Molleda, Cristina; Quintana, Ester; Carbajo, José M; Rodríguez, Alejandro; Villar, Juan C

    2016-09-01

    A new method was developed to study how the oil and cyan pigments of cold-set ink are distributed in newspaper thickness. The methodology involved laboratory printing followed by delamination of the printed paper. The unprinted side, printed side, and resulting layers were analyzed using attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR). Three commercial newspapers and black and cyan cold-set inks were chosen for the study. Attenuated total reflection Fourier transform infrared spectroscopy enabled the proportion of oil and cyan pigment on the printed surface and throughout the sheet thickness to be measured. Oil percentage was evaluated as the area increment of the region from 2800 cm(-1) to 3000 cm(-1) The relative amount of cyan pigment was determined as the area of the absorption band at 730 cm(-1) The ink oil was found mainly below half the paper thickness, whereas the pigment was detected at the layers closer to the printed surface, at a depth penetration of less than 15 µm (20% of thickness). Distribution of these two components in paper thickness depended on the type of cold-set ink, the amount of ink transferred, and the newspaper properties. © The Author(s) 2016.

  20. Evaluation of the moisture prediction capability of near-infrared and attenuated total reflectance fourier transform infrared spectroscopy using superdisintegrants as model compounds.

    PubMed

    Uppaluri, Sai G; Bompelliwar, Sai K; Johnson, Paul R; Gupta, Mali R; Al-Achi, Antoine; Stagner, William C; Haware, Rahul V

    2014-12-01

    The superdisintegrants (SDs) moisture content measurement by near-infrared (NIR) spectroscopy and attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy has been evaluated against thermogravimetric analysis as a reference method. SDs with varying moisture content were used to build calibration and independent model verification data sets. Calibration models were developed based on the water-specific NIR and ATR-FTIR spectral regions using partial least-square regression methods. Because of the NIR water low molar absorptivity, NIR spectroscopy handled higher moisture content (∼81%, w/w) than ATR-FTIR (∼25%, w/w). A two-way ANOVA test was performed to compare R(2) values obtained from measured and predicted moisture content (5%-25%, w/w) of SDs. No statistically significant difference was observed between the predictability of NIR and ATR-FTIR methods (p = 0.3504). However, the interactions between the two independent variables, SDs, and analytical methods were statistically significant (p = 0.0002), indicating that the predictability of the analytical method is material dependent. Thus, it would be important to recognize this highly dependent material and analytical method interaction when using NIR moisture analysis in process analytical technology to analyze and control critical quality and performance attributes of raw materials during processing with the goal of ensuring final product quality attributes.

  1. An attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopic study of gas adsorption on colloidal stearate-capped ZnO catalyst substrate.

    PubMed

    Silverwood, Ian P; Keyworth, Colin W; Brown, Neil J; Shaffer, Milo S P; Williams, Charlotte K; Hellgardt, Klaus; Kelsall, Geoff H; Kazarian, Sergei G

    2014-01-01

    Attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy has been applied in situ to study gas adsorption on a colloidal stearate-capped zinc oxide (ZnO) surface. Infrared spectra of a colloidal stearate-capped ZnO catalyst substrate were assigned at room temperature using zinc stearate as a reference compound. Heating was shown to create a monodentate species that allowed conformational change to occur, leading to altered binding geometry of the stearate ligands upon cooling. CO2 and H2 adsorption measurements demonstrated that the ligand shell was permeable and did not cover the entire surface, allowing adsorption and reaction with at least some portion of the ZnO surface. It has been demonstrated that stearate ligands did not prevent the usual chemisorption processes involved in catalytic reactions on a model ZnO catalyst system, yet the ligand-support system is dynamic under representative reaction conditions.

  2. Historical perspective and modern applications of Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy (ATR-FTIR).

    PubMed

    Blum, Marc-Michael; John, Harald

    2012-01-01

    Vibrational spectroscopy has a long history as an important spectroscopic method in chemical and pharmaceutical analysis. Instrumentation for infrared (IR) spectroscopy was revolutionized by the introduction of Fourier Transform Infrared (FTIR) spectrometers. In addition, easier sampling combined with better sample-to-sample reproducibility and user-to-user spectral variation became available with attenuated total reflectance (ATR) probes and their application for in situ IR spectroscopy. These innovations allow many new applications in chemical and pharmaceutical analysis, such as the use of IR spectroscopy in Process Analytical Chemistry (PAC), the quantitation of drugs in complex matrix formulations, the analysis of protein binding and function and in combination with IR microscopy to the emergence of IR imaging technologies. The use of ATR-FTIR instruments in forensics and first response to 'white powder' incidents is also discussed. A short overview is given in this perspective article with the aim to renew and intensify interest in IR spectroscopy.

  3. Quantitative determination of Malathion in pesticide by modified attenuated total reflectance-Fourier transform infrared spectrometry applying genetic algorithm wavelength selection method.

    PubMed

    Khanmohammadi, M; Karimi, M A; Ghasemi, K; Jabbari, M; Garmarudi, A Bagheri

    2007-04-30

    A simple and environment friendly method was developed for determination of Malathion content of analytical and commercial insecticide samples with no special preparation. Attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectra were characterized and 1000-2000cm(-1) region was selected for quantitative analysis utilizing partial least square (PLS) and two wavelength selection methods: (a) principal component regression (PCR) and (b) genetic algorithm (GA). Relative error of prediction (REP) was calculated in PLS, PCR-PLS and GA-PLS methods and was 3.536, 1.656 and 0.188, respectively. Proposed method is successfully applicable for quantification of Malathion in commercial grade samples and reliable results in comparison with known methods, confirms this idea.

  4. Classification of pumpkin seed oils according to their species and genetic variety by attenuated total reflection Fourier-transform infrared spectroscopy.

    PubMed

    Saucedo-Hernández, Yanelis; Lerma-García, María Jesús; Herrero-Martínez, José Manuel; Ramis-Ramos, Guillermo; Jorge-Rodríguez, Elisa; Simí-Alfonso, Ernesto F

    2011-04-27

    Attenuated total reflection Fourier-transform infrared spectroscopy (ATR-FTIR), followed by multivariate treatment of the spectral data, was used to classify seed oils of the genus Cucurbita (pumpkins) according to their species as C. maxima, C. pepo, and C. moschata. Also, C. moschata seed oils were classified according to their genetic variety as RG, Inivit C-88, and Inivit C-2000. Up to 23 wavelength regions were selected on the spectra, each region corresponding to a peak or shoulder. The normalized absorbance peak areas within these regions were used as predictors. Using linear discriminant analysis (LDA), an excellent resolution among all categories concerning both Cucurbita species and C. moschata varieties was achieved. The proposed method was straightforward and quick and can be easily implemented. Quality control of pumpkin seed oils is important because Cucurbita species and genetic variety are both related to the pharmaceutical properties of the oils.

  5. Origin identification of dried distillers grains with solubles using attenuated total reflection Fourier transform mid-infrared spectroscopy after in situ oil extraction.

    PubMed

    Vermeulen, Ph; Fernández Pierna, J A; Abbas, O; Dardenne, P; Baeten, V

    2015-12-15

    The ban on using processed animal proteins in feedstuffs led the feed sector to look for other sources of protein. Dried distillers grains with solubles (DDGS) could be considered as an important source in this regard. They are imported into Europe mainly for livestock feed. Identifying their origin is essential when labelling is missing and for feed safety, particularly in a crisis situation resulting from contamination. This study investigated applying attenuated total reflection Fourier transform mid-infrared spectroscopy (ATR-FT-MIR) to the oil fraction extracted from samples in situ in order to identify the origin of DDGS. The use of spectroscopic and chemometric tools enabled the botanical and geographical origins of DDGS, as well as the industrial process used to produce them, to be identified. The models developed during the study provided a classification higher than 95% using an external validation set.

  6. Identification of trace additives in polymer materials by attenuated total reflection Fourier transform infrared mapping coupled with multivariate curve resolution

    NASA Astrophysics Data System (ADS)

    Li, Qian; Tang, Yongjiao; Yan, Zhiwei; Zhang, Pudun

    2017-06-01

    Although multivariate curve resolution (MCR) has been applied to the analysis of Fourier transform infrared (FTIR) imaging, it is still problematic to determine the number of components. The reported methods at present tend to cause the components of low concentration missed. In this paper a new idea was proposed to resolve this problem. First, MCR calculation was repeated by increasing the number of components sequentially, then each retrieved pure spectrum of as-resulted MCR component was directly compared with a real-world pixel spectrum of the local high concentration in the corresponding MCR map. One component was affirmed only if the characteristic bands of the MCR component had been included in its pixel spectrum. This idea was applied to attenuated total reflection (ATR)/FTIR mapping for identifying the trace additives in blind polymer materials and satisfactory results were acquired. The successful demonstration of this novel approach opens up new possibilities for analyzing additives in polymer materials.

  7. Identification of trace additives in polymer materials by attenuated total reflection Fourier transform infrared mapping coupled with multivariate curve resolution.

    PubMed

    Li, Qian; Tang, Yongjiao; Yan, Zhiwei; Zhang, Pudun

    2017-03-07

    Although multivariate curve resolution (MCR) has been applied to the analysis of Fourier transform infrared (FTIR) imaging, it is still problematic to determine the number of components. The reported methods at present tend to cause the components of low concentration missed. In this paper a new idea was proposed to resolve this problem. First, MCR calculation was repeated by increasing the number of components sequentially, then each retrieved pure spectrum of as-resulted MCR component was directly compared with a real-world pixel spectrum of the local high concentration in the corresponding MCR map. One component was affirmed only if the characteristic bands of the MCR component had been included in its pixel spectrum. This idea was applied to attenuated total reflection (ATR)/FTIR mapping for identifying the trace additives in blind polymer materials and satisfactory results were acquired. The successful demonstration of this novel approach opens up new possibilities for analyzing additives in polymer materials.

  8. Micro-Attenuated Total Reflection Fourier Transform Infrared (Micro ATR FT-IR) Spectroscopic Imaging with Variable Angles of Incidence.

    PubMed

    Wrobel, Tomasz P; Vichi, Alessandra; Baranska, Malgorzata; Kazarian, Sergei G

    2015-10-01

    The control of the angle of incidence in attenuated total reflection (ATR) Fourier transform infrared (FT-IR) spectroscopy allows for the probing of the sample at different depths of penetration of the evanescent wave. This approach has been recently coupled with macro-imaging capability using a diamond ATR accessory. In this paper, the design of optical apertures for the micro-germanium (Ge) ATR objective is presented for an FT-IR spectroscopic imaging microscope, allowing measurements with different angles of incidence. This approach provides the possibility of three-dimensional (3D) profiling in micro-ATR FT-IR imaging mode. The proof of principle results for measurements of polymer laminate samples at different angles of incidence confirm that controlling the depth of penetration is possible using a Ge ATR objective with added apertures.

  9. In situ permeation study of drug through the stratum corneum using attenuated total reflection Fourier transform infrared spectroscopic imaging

    NASA Astrophysics Data System (ADS)

    Andanson, Jean-Michel; Hadgraft, Jonathan; Kazarian, Sergei G.

    2009-05-01

    Infrared (IR) spectroscopy is one of the most chemically specific analytical methods that gives information about composition, structure, and interactions in a material. IR spectroscopy has been successfully applied to study the permeation of xenobiotics through the skin. Combining IR spectroscopy with an IR array detector led to the development of Fourier transform infrared (FTIR) spectroscopic imaging, which generates chemical information from different areas of a sample at the microscopic level. This is particularly important for heterogeneous samples, such as skin. Attenuated total reflection (ATR)-FTIR imaging has been applied to measure, in situ, the diffusion of benzyl nicotinate (BN) through the outer layer of human skin [stratum corneum (SC)]. In vitro experiments have demonstrated the heterogeneous distribution of SC surface lipids before the penetration of a saturated solution of BN. Image analysis demonstrated a strong correlation between the distribution of lipids and drugs, while ethanol appeared to be homogenously distributed in the SC. These results show the ability of ATR-FTIR imaging to measure simultaneously the affinities of drug and solvent to the lipid-rich and lipid-poor skin domains, respectively, during permeation. This information may be useful in better understanding drug-diffusion pathways through the SC.

  10. Rapid quantification of methamphetamine: using attenuated total reflectance fourier transform infrared spectroscopy (ATR-FTIR) and chemometrics.

    PubMed

    Hughes, Juanita; Ayoko, Godwin; Collett, Simon; Golding, Gary

    2013-01-01

    In Australia and increasingly worldwide, methamphetamine is one of the most commonly seized drugs analysed by forensic chemists. The current well-established GC/MS methods used to identify and quantify methamphetamine are lengthy, expensive processes, but often rapid analysis is requested by undercover police leading to an interest in developing this new analytical technique. Ninety six illicit drug seizures containing methamphetamine (0.1%-78.6%) were analysed using Fourier Transform Infrared Spectroscopy with an Attenuated Total Reflectance attachment and Chemometrics. Two Partial Least Squares models were developed, one using the principal Infrared Spectroscopy peaks of methamphetamine and the other a Hierarchical Partial Least Squares model. Both of these models were refined to choose the variables that were most closely associated with the methamphetamine % vector. Both of the models were excellent, with the principal peaks in the Partial Least Squares model having Root Mean Square Error of Prediction 3.8, R(2) 0.9779 and lower limit of quantification 7% methamphetamine. The Hierarchical Partial Least Squares model had lower limit of quantification 0.3% methamphetamine, Root Mean Square Error of Prediction 5.2 and R(2) 0.9637. Such models offer rapid and effective methods for screening illicit drug samples to determine the percentage of methamphetamine they contain.

  11. Detection and identification of explosive particles in fingerprints using attenuated total reflection-Fourier transform infrared spectromicroscopy.

    PubMed

    Mou, Yongyan; Rabalais, J Wayne

    2009-07-01

    The application of attenuated total reflection (ATR)-Fourier transform infrared (FTIR) spectromicroscopy for detection of explosive particles in fingerprints is described. The combined functions of ATR-FTIR spectromicroscopy are visual searching of particles in fingerprints and measuring the FTIR spectra of the particles. These functions make it possible to directly identify whether a suspect has handled explosives from the fingerprints alone. Particles in explosive contaminated fingerprints are either ingredients of the explosives, finger residues, or other foreign materials. These cannot normally be discriminated by their morphology alone. ATR-FTIR spectra can provide both particle morphology and composition. Fingerprints analyzed by ATR-FTIR can be used for further analysis and identification because of its non-destructive character. Fingerprints contaminated with three different types of explosives, or potential explosives, have been analyzed herein. An infrared spectral library was searched in order to identify the explosive residues. The acquired spectra are compared to those of finger residue alone, in order to differentiate such residue from explosive residue.

  12. Rapid Quantification of Methamphetamine: Using Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy (ATR-FTIR) and Chemometrics

    PubMed Central

    Hughes, Juanita; Ayoko, Godwin; Collett, Simon; Golding, Gary

    2013-01-01

    In Australia and increasingly worldwide, methamphetamine is one of the most commonly seized drugs analysed by forensic chemists. The current well-established GC/MS methods used to identify and quantify methamphetamine are lengthy, expensive processes, but often rapid analysis is requested by undercover police leading to an interest in developing this new analytical technique. Ninety six illicit drug seizures containing methamphetamine (0.1%–78.6%) were analysed using Fourier Transform Infrared Spectroscopy with an Attenuated Total Reflectance attachment and Chemometrics. Two Partial Least Squares models were developed, one using the principal Infrared Spectroscopy peaks of methamphetamine and the other a Hierarchical Partial Least Squares model. Both of these models were refined to choose the variables that were most closely associated with the methamphetamine % vector. Both of the models were excellent, with the principal peaks in the Partial Least Squares model having Root Mean Square Error of Prediction 3.8, R2 0.9779 and lower limit of quantification 7% methamphetamine. The Hierarchical Partial Least Squares model had lower limit of quantification 0.3% methamphetamine, Root Mean Square Error of Prediction 5.2 and R2 0.9637. Such models offer rapid and effective methods for screening illicit drug samples to determine the percentage of methamphetamine they contain. PMID:23936058

  13. Discrimination between immature and mature green coffees by attenuated total reflectance and diffuse reflectance Fourier transform infrared spectroscopy.

    PubMed

    Craig, Ana Paula; Franca, Adriana S; Oliveira, Leandro S

    2011-10-01

    The objective of this work was to evaluate the potential of Fourier transform infrared spectroscopy (FTIR) in the characterization and discrimination between immature and mature or ripe coffee beans. Arabica coffee beans were submitted to FTIR analysis by reflectance readings employing attenuated total reflectance (ATR) and diffuse reflectance (DR) accessories. The obtained spectra were similar, but in general higher absorbance values were observed for nondefective beans in comparison to immature ones. Multivariate statistical analysis (principal component analysis, PCA, and agglomerative hierarchical clustering, AHC) was performed in order to verify the possibility of discrimination between immature and mature coffee samples. A clear separation between immature and mature coffees was observed based on AHC and PCA analyses of the normalized spectra obtained by employing both ATR and DR accessories. Linear discriminant analysis was employed for developing classification models, with recognition and prediction abilities of 100%. Such results showed that FTIR analysis presents potential for the development of a simple routine methodology for separation of immature and mature coffee beans. Practical Application: The ultimate goal of this research is to be able to propose improvements in the way immature coffee beans are separated from graded mature beans in coffee facilities (cooperatives and other coffee producer's associations). The results obtained herein point toward FTIR as a potential tool for the aimed improvements.

  14. Detection and quantification of anionic detergent (lissapol) in milk using attenuated total reflectance-Fourier Transform Infrared spectroscopy.

    PubMed

    Jaiswal, Pranita; Jha, Shyam Narayan; Kaur, Jaspreet; Borah, Anjan

    2017-04-15

    Adulteration of milk to gain economic benefit is rampant. Addition of detergent in milk can cause food poisoning and other complications. Fourier Transform Infrared spectroscopy was evaluated as rapid method for detection and quantification of anionic detergent (lissapol) in milk. Spectra of pure and artificially adulterated milk (0.2-2.0% detergent) samples revealed clear differences in wavenumber range of 4000-500cm(-1). The apparent variations observed in region of 1600-995 and 3040-2851cm(-1) corresponds to absorption frequencies of common constituents of detergent (linear alkyl benzene sulphonate). Principal component analysis showed discrete clustering of samples based on level of detergent (p⩽0.05) in milk. The classification efficiency for test samples were recorded to be >93% using Soft Independent Modelling of Class Analogy approach. Maximum coefficient of determination for prediction of detergent was 0.94 for calibration and 0.93 for validation, using partial least square regression in wavenumber combination of 1086-1056, 1343-1333, 1507-1456, 3040-2851cm(-1). Copyright © 2016 Elsevier Ltd. All rights reserved.

  15. Determination of antioxidant capacity and phenolic content of chocolate by attenuated total reflectance-Fourier transformed-infrared spectroscopy.

    PubMed

    Hu, Yaxi; Pan, Zhi Jie; Liao, Wen; Li, Jiaqi; Gruget, Pierre; Kitts, David D; Lu, Xiaonan

    2016-07-01

    Antioxidant capacity and phenolic content of chocolate, containing different amounts of cacao (35-100%), were determined using attenuated total reflectance (ATR)-Fourier transformed-infrared (FT-IR) spectroscopy (4000-550cm(-1)). Antioxidant capacities were first characterized using DPPH (2,2-diphenyl-1-picrylhydrazyl) and ORAC (oxygen radical absorbance capacity) assays. Phenolic contents, including total phenol and procyanidins monomers, were quantified using the Folin-Ciocalteu assay and high performance liquid chromatography coupled with photodiode array detector (HPLC-DAD), respectively. Five partial least-squares regression (PLSR) models were constructed and cross-validated using FT-IR spectra from 18 types of chocolate and corresponding reference values determined using DPPH, ORAC, Folin-Ciocalteu, and HPLC assays. The models were validated using seven unknown samples of chocolate. PLSR models showed good prediction capability for DPPH [R(2)-P (prediction)=0.88, RMSEP (root mean squares error of prediction)=12.62μmol Trolox/g DFW], ORAC (R(2)-P=0.90, RMSEP=37.92), Folin-Ciocalteu (R(2)-P=0.88, RMSEP=5.08), and (+)-catechin (R(2)-P=0.86, RMSEP=0.10), but lacked accuracy in the prediction of (-)-epicatechin (R(2)-P=0.72, RMSEP=0.57). ATR-FT-IR spectroscopy can be used for rapid prediction of antioxidant capacity, total phenolic content, and (+)-catechin in chocolate.

  16. Application of multibounce attenuated total reflectance fourier transform infrared spectroscopy and chemometrics for determination of aspartame in soft drinks.

    PubMed

    Khurana, Harpreet Kaur; Cho, Il Kyu; Shim, Jae Yong; Li, Qing X; Jun, Soojin

    2008-02-13

    Aspartame is a low-calorie sweetener commonly used in soft drinks; however, the maximum usage dose is limited by the U.S. Food and Drug Administration. Fourier transform infrared (FTIR) spectroscopy with attenuated total reflectance sampling accessory and partial least-squares regression (PLS) was used for rapid determination of aspartame in soft drinks. On the basis of spectral characterization, the highest R2 value, and lowest PRESS value, the spectral region between 1600 and 1900 cm(-1) was selected for quantitative estimation of aspartame. The potential of FTIR spectroscopy for aspartame quantification was examined and validated by the conventional HPLC method. Using the FTIR method, aspartame contents in four selected carbonated diet soft drinks were found to average from 0.43 to 0.50 mg/mL with prediction errors ranging from 2.4 to 5.7% when compared with HPLC measurements. The developed method also showed a high degree of accuracy because real samples were used for calibration, thus minimizing potential interference errors. The FTIR method developed can be suitably used for routine quality control analysis of aspartame in the beverage-manufacturing sector.

  17. Single-pass attenuated total reflection Fourier transform infrared spectroscopy for the prediction of protein secondary structure.

    PubMed

    Smith, Brandye M; Oswald, Lisa; Franzen, Stefan

    2002-07-15

    Principal component regression (PCR) was applied to a spectral library of proteins in H2O solution acquired by single-pass attenuated total reflectance (ATR) Fourier transform infrared (FT-IR) spectroscopy. PCR was used to predict the secondary structure content, principally alpha-helical and the beta-sheet content, of proteins within a spectral library. Quantitation of protein secondary structure content was performed as a proof of principle that use of single-pass ATR-FT-IR is an appropriate method for protein secondary structure analysis. The ATR-FT-IR method permits acquisition of the entire spectral range from 700 to 3900 cm(-1) without significant interference from water bands. An "inside model space" bootstrap and a genetic algorithm (GA) were used to improve prediction results. Specifically, the bootstrap was utilized to increase the number of replicates for adequate training and validation of the PCR model. The GA was used to optimize PCR parameters, particularly wavenumber selection. The use of the bootstrap allowed for adequate representation of variability in the amide A, amide B, and C-H stretching regions due to differing levels of sample hydration. Implementation of the bootstrap improved the robustness of the PCR models significantly; however, the use of a GA only slightly improved prediction results. Two spectral libraries are presented where one was better suited for beta-sheet content prediction and the other for alpha-helix content prediction. The GA-optimized PCR method for alpha-helix content prediction utilized 120 wavenumbers within the amide I, II, A, B, and IV and the C-H stretching regions and 18 factors. For beta-sheet content predictions, 580 wavenumbers within the amide I, II, A, and B and the C-H stretching regions and 18 factors were used. The validation results using these two methods yielded an average absolute error of 1.7% for alpha-helix content prediction and an average absolute error of 2.3% for beta-sheet content prediction

  18. Rapid, nondestructive estimation of surface polymer layer thickness using attenuated total reflection fourier transform infrared (ATR FT-IR) spectroscopy and synthetic spectra derived from optical principles.

    PubMed

    Weinstock, B André; Guiney, Linda M; Loose, Christopher

    2012-11-01

    We have developed a rapid, nondestructive analytical method that estimates the thickness of a surface polymer layer with high precision but unknown accuracy using a single attenuated total reflection Fourier transform infrared (ATR FT-IR) measurement. Because the method is rapid, nondestructive, and requires no sample preparation, it is ideal as a process analytical technique. Prior to implementation, the ATR FT-IR spectrum of the substrate layer pure component and the ATR FT-IR and real refractive index spectra of the surface layer pure component must be known. From these three input spectra a synthetic mid-infrared spectral matrix of surface layers 0 nm to 10,000 nm thick on substrate is created de novo. A minimum statistical distance match between a process sample's ATR FT-IR spectrum and the synthetic spectral matrix provides the thickness of that sample. We show that this method can be used to successfully estimate the thickness of polysulfobetaine surface modification, a hydrated polymeric surface layer covalently bonded onto a polyetherurethane substrate. A database of 1850 sample spectra was examined. Spectrochemical matrix-effect unknowns, such as the nonuniform and molecularly novel polysulfobetaine-polyetherurethane interface, were found to be minimal. A partial least squares regression analysis of the database spectra versus their thicknesses as calculated by the method described yielded an estimate of precision of ±52 nm.

  19. Adsorption of bovine serum albumin (BSA) onto lecithin studied by attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy.

    PubMed

    Tantipolphan, R; Rades, T; McQuillan, A J; Medlicott, N J

    2007-06-07

    The adsorption of bovine serum albumin (BSA) to lecithin was investigated by ATR-FTIR spectroscopy. Lecithin films were prepared by casting aliquots of 3.2 microg lecithin in methanol onto ZnSe ATR prisms. Surface morphology and the thickness of the films were investigated by laser scanning confocal electron microscopy and scanning electron microscopy and the thickness of the films used for adsorption studies was estimated to be 40 A. The dependency of the CO peak area on the lecithin mass in the calibration curve confirms that the thickness of the film is below the penetration depth of the infrared evanescent wave. Size exclusion HPLC and fluorescence spectroscopy show that BSA conformation in up to 1M NaCl and CaCl(2) solutions is similar to that in water with no aggregation or changes in protein conformation seen over 4h. The kinetics of BSA adsorption on the lecithin film from water, NaCl and CaCl(2) solutions demonstrates that ions promote the protein adsorption. BSA bound more in the presence of NaCl compared to CaCl(2) at equivalent concentrations. The adsorption appeared greatest at a 0.1M concentration for both NaCl and CaCl(2). The results are explained in terms of absorptive reactivity of BSA and lecithin surfaces upon salt addition.

  20. 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.

  1. Characterization of Developmental Immature Fiber ( im) Mutant and Texas Marker-1 (TM-1) Cotton Fibers Using Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy.

    PubMed

    Liu, Yongliang; Kim, Hee-Jin

    2017-01-01

    The immature fiber ( im) mutant is one type of cotton fiber mutant with unique characteristics of non-fluffy cotton bolls. Compared to its near-isogenic wild type Texas Marker-1 (TM-1), im fiber has a thin secondary cell wall and is less mature. In this work, we applied the previously proposed principal component analysis (PCA) and simple algorithms to analyze the attenuated total reflection Fourier transform infrared (ATR FT-IR) spectra of developmental im and TM-1 fibers. The results from these approaches could not effectively and consistently indicate the inherent difference between TM-1 and im fibers at the same developmental stage. The difference between TM-1 and corresponding im fibers was detected when comparing the normalized intensity variations of the 730 cm(-1) bands. The 730 cm(-1) band intensities in developmental im fibers are temporally lower than those in developmental TM-1 fibers although they became similar when the TM-1 and im fibers are fully mature. The observation might imply the likelihood of temporal reduction of amorphous regions in developmental im fibers rather than in developmental TM-1 fibers.

  2. Detection Limits for Blood on Fabrics Using Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy and Derivative Processing.

    PubMed

    Lu, Zhenyu; DeJong, Stephanie A; Cassidy, Brianna M; Belliveau, Raymond G; Myrick, Michael L; Morgan, Stephen L

    2017-05-01

    Attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR) was used to detect blood stains based on signature protein absorption in the mid-IR region, where intensity changes in the spectrum can be related to blood concentration. Partial least squares regression (PLSR) was applied for multivariate calibrations of IR spectra of blood dilutions on four types of fabric (acrylic, nylon, polyester, and cotton). Gap derivatives (GDs) were applied as a preprocessing technique to optimize the performance of calibration models. We report a much improved IR detection limit (DL) for blood on cotton (2700× in dilution factor units) and the first IR DL reported for blood on nylon (250×). Due to sample heterogeneity caused by fabric hydrophobicity, acrylic fabric produced variable ATR FT-IR spectra that caused poor DLs in concentration units compared to previous work. Polyester showed a similar problem at low blood concentrations that lead to a relatively poor DL as well. However, the increased surface sensitivity and decreased penetration depth of ATR FT-IR make it an excellent choice for detection of small quantities of blood on the front surface of all fabrics tested (0.0010 µg for cotton, 0.0077 µg for nylon, 0.011 µg for acrylic, and 0.0066 µg for polyester).

  3. Cloud point extraction and diffuse reflectance-Fourier transform infrared spectroscopic determination of chromium(VI): A probe to adulteration in food stuffs.

    PubMed

    Tiwari, Swapnil; Deb, Manas Kanti; Sen, Bhupendra K

    2017-04-15

    A new cloud point extraction (CPE) method for the determination of hexavalent chromium i.e. Cr(VI) in food samples is established with subsequent diffuse reflectance-Fourier transform infrared (DRS-FTIR) analysis. The method demonstrates enrichment of Cr(VI) after its complexation with 1,5-diphenylcarbazide. The reddish-violet complex formed showed λmax at 540nm. Micellar phase separation at cloud point temperature of non-ionic surfactant, Triton X-100 occurred and complex was entrapped in surfactant and analyzed using DRS-FTIR. Under optimized conditions, the limit of detection (LOD) and quantification (LOQ) were 1.22 and 4.02μgmL(-1), respectively. Excellent linearity with correlation coefficient value of 0.94 was found for the concentration range of 1-100μgmL(-1). At 10μgmL(-1) the standard deviation for 7 replicate measurements was found to be 0.11μgmL(-1). The method was successfully applied to commercially marketed food stuffs, and good recoveries (81-112%) were obtained by spiking the real samples.

  4. 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

    2017-08-28

    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.

  5. Interactions involved in the realignment of membrane-associated helices. An investigation using oriented solid-state NMR and attenuated total reflection Fourier transform infrared spectroscopies.

    PubMed

    Aisenbrey, Christopher; Kinder, Rudolf; Goormaghtigh, Erik; Ruysschaert, Jean-Marie; Bechinger, Burkhard

    2006-03-24

    A series of histidine-containing peptides (LAH4X6) was designed to investigate the membrane interactions of selected side chains. To this purpose, their pH-dependent transitions from in-plane to transmembrane orientations were investigated by attenuated total reflection Fourier transform infrared and oriented solid-state NMR spectroscopies. Peptides of the same family have previously been shown to exhibit antibiotic and DNA transfection activities. Solution NMR spectroscopy indicates that these peptides form amphipathic helical structures in membrane environments, and the technique was also used to characterize the pK values of all histidines in the presence of detergent micelles. Whereas one face of the amphipathic helix is clearly hydrophobic, the opposite side is flanked by four histidines surrounding six leucine, alanine, glycine, tryptophan, or tyrosine residues, respectively. This diversity in peptide composition causes pronounced shifts in the midpoint pH of the in-plane to transmembrane helical transition, which is completely abolished for the peptides carrying the most hydrophilic amino acid residues. These properties open up a conceptually new approach to study in a quantitative manner the hydrophobic as well as specific interactions of amino acids in membranes. Notably, the resulting scale for whole residue transitions from the bilayer interface to the hydrophobic membrane interior is obtained from extended helical sequences in lipid bilayers.

  6. Application of the Polynomial-Based Least Squares and Total Least Squares Models for the Attenuated Total Reflection Fourier Transform Infrared Spectra of Binary Mixtures of Hydroxyl Compounds.

    PubMed

    Shan, Peng; Peng, Silong; Zhao, Yuhui; Tang, Liang

    2016-03-01

    An analysis of binary mixtures of hydroxyl compound by Attenuated Total Reflection Fourier transform infrared spectroscopy (ATR FT-IR) and classical least squares (CLS) yield large model error due to the presence of unmodeled components such as H-bonded components. To accommodate these spectral variations, polynomial-based least squares (LSP) and polynomial-based total least squares (TLSP) are proposed to capture the nonlinear absorbance-concentration relationship. LSP is based on assuming that only absorbance noise exists; while TLSP takes both absorbance noise and concentration noise into consideration. In addition, based on different solving strategy, two optimization algorithms (limited-memory Broyden-Fletcher-Goldfarb-Shanno (LBFGS) algorithm and Levenberg-Marquardt (LM) algorithm) are combined with TLSP and then two different TLSP versions (termed as TLSP-LBFGS and TLSP-LM) are formed. The optimum order of each nonlinear model is determined by cross-validation. Comparison and analyses of the four models are made from two aspects: absorbance prediction and concentration prediction. The results for water-ethanol solution and ethanol-ethyl lactate solution show that LSP, TLSP-LBFGS, and TLSP-LM can, for both absorbance prediction and concentration prediction, obtain smaller root mean square error of prediction than CLS. Additionally, they can also greatly enhance the accuracy of estimated pure component spectra. However, from the view of concentration prediction, the Wilcoxon signed rank test shows that there is no statistically significant difference between each nonlinear model and CLS.

  7. Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy on Intact Dried Leaves of Sage (Salvia officinalis L.): Accelerated Chemotaxonomic Discrimination and Analysis of Essential Oil Composition.

    PubMed

    Gudi, Gennadi; Krähmer, Andrea; Krüger, Hans; Schulz, Hartwig

    2015-10-07

    Sage (Salvia officinalis L.) is cultivated worldwide for its aromatic leaves, which are used as herbal spice, and for phytopharmaceutical applications. Fast analytical strategies for essential oil analysis, performed directly on plant material, would reduce the delay between sampling and analytical results. This would enhance product quality by improving technical control of cultivation. The attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR) method described here provides a reliable calibration model for quantification of essential oil components [EOCs; R(2) = 0.96; root-mean-square error of cross-validation (RMSECV) = 0.249 mL 100 g(-1) of dry matter (DM); and range = 1.115-5.280 mL 100 g(-1) of DM] and main constituents [e.g., α-thujone/β-thujone; R(2) = 0.97/0.86; RMSECV = 0.0581/0.0856 mL 100 g(-1) of DM; and range = 0.010-1.252/0.005-0.893 mL 100 g(-1) of DM] directly on dried intact leaves of sage. Except for drying, no further sample preparation is required for ATR-FTIR, and the measurement time of less than 5 min per sample contrasts with the most common alternative of hydrodistillation followed by gas chromatography analysis, which can take several hours per sample.

  8. In situ determination of transient pKa changes of internal amino acids of bacteriorhodopsin by using time-resolved attenuated total reflection Fourier-transform infrared spectroscopy.

    PubMed

    Zscherp, C; Schlesinger, R; Tittor, J; Oesterhelt, D; Heberle, J

    1999-05-11

    Active proton transfer through membrane proteins is accomplished by shifts in the acidity of internal amino acids, prosthetic groups, and water molecules. The recently introduced step-scan attenuated total reflection Fourier-transform infrared (ATR/FT-IR) spectroscopy was employed to determine transient pKa changes of single amino acid side chains of the proton pump bacteriorhodopsin. The high pKa of D96 (>12 in the ground state) drops to 7.1 +/- 0.2 (in 1 M KCl) during the lifetime of the N intermediate, quantitating the role of D96 as the internal proton donor of the retinal Schiff base. We conclude from experiments on the pH dependence of the proton release reaction and on point mutants where each of the glutamates on the extracellular surface has been exchanged that besides D85 no other carboxylic group changes its protonation state during proton release. However, E194 and E204 interact with D85, the primary proton acceptor of the Schiff base proton. The C==O stretching vibration of D85 undergoes a characteristic pH-dependent shift in frequency during the M state of wild-type bacteriorhodopsin with a pKa of 5.2 (+/-0.3) which is abolished in the single-site mutants E194Q and E204Q and the quadruple mutant E9Q/E74Q/E194Q/E204Q. The double mutation E9Q/E74Q does not affect the lifetime of the intermediates, ruling out any participation of these residues in the proton transfer chain of bacteriorhodopsin. This study demonstrates that transient changes in acidity of single amino acid residues can be quantified in situ with infrared spectroscopy.

  9. Determination of thermally induced trans-fatty acids in soybean oil by attenuated total reflectance fourier transform infrared spectroscopy and gas chromatography analysis.

    PubMed

    Li, An; Ha, Yiming; Wang, Feng; Li, Weiming; Li, Qingpeng

    2012-10-24

    The intake of edible oil containing trans-fatty acids has deleterious effects mainly on the cardiovascular system. Thermal processes such as refining and frying cause the formation of trans-fatty acids in edible oil. This study was conducted to investigate the possible formation of trans-fatty acids because of the heat treatment of soybean oil. The types of trans-fatty acids in heated soybean oil are determined by attenuated total reflectance Fourier transform infrared spectroscopy and gas chromatography-mass spectrometry methods. The effects of the heating temperature on the trans-fatty acids in soybean oil were evaluated using gas chromatography flame ionization detection analysis. Results show that heat treatment at 240 °C causes the formation of trans-fatty acids in soybean oil and the amount of trans-fatty acids increases with heating time. The only peak observed at 966 cm(-1) of the samples indicates the formation of nonconjugated trans isomers in the heated soybean oil. The major types of trans-fatty acids formed were trans-polyunsaturated fatty acids. Significant increases (P < 0.05) in the amounts of two trans-linoleic acids (C18:2-9c,12t and C18:2-9t,12c) and four trans-linolenic acids (C18:3-9c,12c,15t, C18:3-9t,12c,15c, and C18:3-9t,12t,15c/C18:3-9t,12c,15t) in soybean oil heated to temperatures exceeding 200 °C were compared with those of the control sample. The heating temperature and duration should be considered to reduce the formation of trans-fatty acids during thermal treatment.

  10. A simple, sensitive and non-destructive technique for characterizing bovine dental enamel erosion: attenuated total reflection Fourier transform infrared spectroscopy

    PubMed Central

    Kim, In-Hye; Son, Jun Sik; Min, Bong Ki; Kim, Young Kyoung; Kim, Kyo-Han; Kwon, Tae-Yub

    2016-01-01

    Although many techniques are available to assess enamel erosion in vitro, a simple, non-destructive method with sufficient sensitivity for quantifying dental erosion is required. This study characterized the bovine dental enamel erosion induced by various acidic beverages in vitro using attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy. Deionized water (control) and 10 acidic beverages were selected to study erosion, and the pH and neutralizable acidity were measured. Bovine anterior teeth (110) were polished with up to 1 200-grit silicon carbide paper to produce flat enamel surfaces, which were then immersed in 20 mL of the beverages for 30 min at 37 °C. The degree of erosion was evaluated using ATR-FTIR spectroscopy and Vickers' microhardness measurements. The spectra obtained were interpreted in two ways that focused on the ν1, ν3 phosphate contour: the ratio of the height amplitude of ν3 PO4 to that of ν1 PO4 (Method 1) and the shift of the ν3 PO4 peak to a higher wavenumber (Method 2). The percentage changes in microhardness after the erosion treatments were primarily affected by the pH of the immersion media. Regression analyses revealed highly significant correlations between the surface hardness change and the degree of erosion, as detected by ATR-FTIR spectroscopy (P<0.001). Method 1 was the most sensitive to these changes, followed by surface hardness change measurements and Method 2. This study suggests that ATR-FTIR spectroscopy is potentially advantageous over the microhardness test as a simple, non-destructive, sensitive technique for the quantification of enamel erosion. PMID:27025266

  11. Minimally invasive identification of degraded polyester-urethane magnetic tape using attenuated total reflection Fourier transform infrared spectroscopy and multivariate statistics.

    PubMed

    Cassidy, Brianna M; Lu, Zhenyu; Fuenffinger, Nathan C; Skelton, Samantha M; Bringley, Eric J; Nguyen, Linhchi; Myrick, Michael L; Breitung, Eric M; Morgan, Stephen L

    2015-09-15

    Audio recordings are a significant component of the world's modern cultural history and are retained for future generations in libraries, archives, and museums. The vast majority of tapes contain polyester-urethane as the magnetic particle binder, the degradation of which threatens the playability and integrity of these often unique recordings. Magnetic tapes with stored historical data are degrading and need to be identified prior to digitization and/or preservation. We demonstrate the successful differentiation of playable and nonplayable quarter-inch audio tapes, allowing the minimally invasive triage of tape collections. Without such a method, recordings are put at risk during playback, which is the current method for identifying degraded tapes. A total of 133 quarter-inch audio tapes were analyzed by attenuated total reflectance Fourier transform-infrared spectroscopy (ATR FT-IR). Classification of IR spectra in regards to tape playability was accomplished using principal component analysis (PCA) followed by quadratic discriminant analysis (QDA) and K-means cluster analysis. The first principal component suggests intensities at the following wavenumbers to be representative of nonplayable tapes: 1730 cm(-1), 1700 cm(-1), 1255 cm(-1), and 1140 cm(-1). QDA and cluster analysis both successfully identified 93.78% of nonplayable tapes in the calibration set and 92.31% of nonplayable tapes in the test set. This application of IR spectra assessed with multivariate statistical analysis offers a path to greatly improve efficiency of audio tape preservation. This rapid, minimally invasive technique shows potential to replace the manual playback test, a potentially destructive technique, ultimately allowing the safe preservation of culturally valuable content.

  12. A simple, sensitive and non-destructive technique for characterizing bovine dental enamel erosion: attenuated total reflection Fourier transform infrared spectroscopy.

    PubMed

    Kim, In-Hye; Son, Jun Sik; Min, Bong Ki; Kim, Young Kyoung; Kim, Kyo-Han; Kwon, Tae-Yub

    2016-03-30

    Although many techniques are available to assess enamel erosion in vitro, a simple, non-destructive method with sufficient sensitivity for quantifying dental erosion is required. This study characterized the bovine dental enamel erosion induced by various acidic beverages in vitro using attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy. Deionized water (control) and 10 acidic beverages were selected to study erosion, and the pH and neutralizable acidity were measured. Bovine anterior teeth (110) were polished with up to 1 200-grit silicon carbide paper to produce flat enamel surfaces, which were then immersed in 20 mL of the beverages for 30 min at 37 °C. The degree of erosion was evaluated using ATR-FTIR spectroscopy and Vickers' microhardness measurements. The spectra obtained were interpreted in two ways that focused on the ν1, ν3 phosphate contour: the ratio of the height amplitude of ν3 PO4 to that of ν1 PO4 (Method 1) and the shift of the ν3 PO4 peak to a higher wavenumber (Method 2). The percentage changes in microhardness after the erosion treatments were primarily affected by the pH of the immersion media. Regression analyses revealed highly significant correlations between the surface hardness change and the degree of erosion, as detected by ATR-FTIR spectroscopy (P<0.001). Method 1 was the most sensitive to these changes, followed by surface hardness change measurements and Method 2. This study suggests that ATR-FTIR spectroscopy is potentially advantageous over the microhardness test as a simple, non-destructive, sensitive technique for the quantification of enamel erosion.

  13. Chemical Functionalization of Germanium with Dextran Brushes for Immobilization of Proteins Revealed by Attenuated Total Reflection Fourier Transform Infrared Difference Spectroscopy.

    PubMed

    Schartner, Jonas; Hoeck, Nina; Güldenhaupt, Jörn; Mavarani, Laven; Nabers, Andreas; Gerwert, Klaus; Kötting, Carsten

    2015-07-21

    Protein immobilization studied by attenuated total reflection Fourier transform infrared (ATR-FT-IR) difference spectroscopy is an emerging field enabling the study of proteins at atomic detail. Gold or glass surfaces are frequently used for protein immobilization. Here, we present an alternative method for protein immobilization on germanium. Because of its high refractive index and broad spectral window germanium is the best material for ATR-FT-IR spectroscopy of thin layers. So far, this technique was mainly used for protein monolayers, which lead to a limited signal-to-noise ratio. Further, undesired protein-protein interactions can occur in a dense layer. Here, the germanium surface was functionalized with thiols and stepwise a dextran brush was generated. Each step was monitored by ATR-FT-IR spectroscopy. We compared a 70 kDa dextran with a 500 kDa dextran regarding the binding properties. All surfaces were characterized by atomic force microscopy, revealing thicknesses between 40 and 110 nm. To analyze the capability of our system we utilized N-Ras on mono-NTA (nitrilotriacetic acid) functionalized dextran, and the amount of immobilized Ras corresponded to several monolayers. The protein stability and loading capacity was further improved by means of tris-NTA for immobilization. Small-molecule-induced changes were revealed with an over 3 times higher signal-to-noise ratio compared to monolayers. This improvement may allow the observation of very small and so far hidden changes in proteins upon stimulus. Furthermore, we immobilized green fluorescent protein (GFP) and mCherry simultaneously enabling an analysis of the surface by fluorescence microscopy. The absence of a Förster resonance energy transfer (FRET) signal demonstrated a large protein-protein distance, indicating an even distribution of the protein within the dextran.

  14. Attenuated Total Reflectance Fourier transform infrared spectroscopy for determination of Long Chain Free Fatty Acid concentration in oily wastewater using the double wavenumber extrapolation technique.

    PubMed

    Hao, Zisu; Malyala, Divya; Dean, Lisa; Ducoste, Joel

    2017-04-01

    Long Chain Free Fatty Acids (LCFFAs) from the hydrolysis of fat, oil and grease (FOG) are major components in the formation of insoluble saponified solids known as FOG deposits that accumulate in sewer pipes and lead to sanitary sewer overflows (SSOs). A Double Wavenumber Extrapolative Technique (DWET) was developed to simultaneously measure LCFFAs and FOG concentrations in oily wastewater suspensions. This method is based on the analysis of the Attenuated Total Reflectance-Fourier transform infrared spectroscopy (ATR-FTIR) spectrum, in which the absorbance of carboxyl bond (1710cm(-1)) and triglyceride bond (1745cm(-1)) were selected as the characteristic wavenumbers for total LCFFAs and FOG, respectively. A series of experiments using pure organic samples (Oleic acid/Palmitic acid in Canola oil) were performed that showed a linear relationship between the absorption at these two wavenumbers and the total LCFFA. In addition, the DWET method was validated using GC analyses, which displayed a high degree of agreement between the two methods for simulated oily wastewater suspensions (1-35% Oleic acid in Canola oil/Peanut oil). The average determination error of the DWET approach was ~5% when the LCFFA fraction was above 10wt%, indicating that the DWET could be applied as an experimental method for the determination of both LCFFAs and FOG concentrations in oily wastewater suspensions. Potential applications of this DWET approach includes: (1) monitoring the LCFFAs and FOG concentrations in grease interceptor (GI) effluents for regulatory compliance; (2) evaluating alternative LCFFAs/FOG removal technologies; and (3) quantifying potential FOG deposit high accumulation zones in the sewer collection system.

  15. Measurement of conjugated linoleic acid (CLA) in CLA-rich soy oil by attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR).

    PubMed

    Kadamne, Jeta V; Jain, Vishal P; Saleh, Mohammed; Proctor, Andrew

    2009-11-25

    Conjugated linoleic acid (CLA) isomers in oils are currently measured as fatty acid methyl esters by a gas chromatography-flame ionization detector (GC-FID) technique, which requires approximately 2 h to complete the analysis. Hence, we aim to develop a method to rapidly determine CLA isomers in CLA-rich soy oil. Soy oil with 0.38-25.11% total CLA was obtained by photo-isomerization of 96 soy oil samples for 24 h. A sample was withdrawn at 30 min intervals with repeated processing using a second batch of oil. Six replicates of GC-FID fatty acid analysis were conducted for each oil sample. The oil samples were scanned using attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR), and the spectrum was collected. Calibration models were developed using partial least-squares (PLS-1) regression using Unscrambler software. Models were validated using a full cross-validation technique and tested using samples that were not included in the calibration sample set. Measured and predicted total CLA, trans,trans CLA isomers, total mono trans CLA isomers, trans-10,cis-12 CLA, trans-9,cis-11 CLA and cis-10,trans-12 CLA, and cis-9,trans-11 CLA had cross-validated coefficients of determinations (R2v) of 0.97, 0.98, 0.97, 0.98, 0.97, and 0.99 and corresponding root-mean-square error of validation (RMSEV) of 1.14, 0.69, 0.27, 0.07, 0.14, and 0.07% CLA, respectively. The ATR-FTIR technique is a rapid and less expensive method for determining CLA isomers in linoleic acid photo-isomerized soy oil than GC-FID.

  16. Soy Protein Isolate and Glycerol Hydrogen Bonding Using Two-Dimensional Correlation (2D-COS) Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy.

    PubMed

    Yan, Zhiwei; Li, Qian; Zhang, Pudun

    2017-01-01

    It is a trend to substitute bioplastics for petroleum-based plastics in food packaging. Glycerol-plasticized soy protein isolate (SPI) is promising as a replacement for traditional petroleum-based plastics. Hydrogen bonding (H-bonding) plays a key role in plasticization of SPI film. However, few publications are concerned with the interactions of SPI and glycerol at the molecular level. In this paper, attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy was applied to investigate the effect of H-bonding on the secondary structures of glycerol-plasticized SPI films and thus on the plasticization. An "S" profile of the H-bonding between SPI and glycerol with an abrupt jump in the glycerol range of 10-30% was achieved. For more in-depth investigation of the H-bonding, two-dimensional correlation spectroscopy (2D-COS) and perturbation-correlation moving-window two-dimensional (PCMW2D) analyses were applied to the amide I and II bands of SPI films spectra series. The conformation change sequences under the effect of H-bonding were revealed. When glycerol was involved, it entered into the β-sheet and the H-bonds of the SPI peptide backbone (C = O···H-N-) were replaced by the new H-bonds between SPI and glycerol (C = O···H-O-). The transformations of parallel β-sheet to β-turn in the range of 0-20% and anti-parallel β-sheet to β-turn in the range of 20-35% were obtained. In the 35-60% concentration range, the β-sheet was first changed to a transition state conformation, then together with the β-turn, to the random coil. The 2D-COS results clearly suggest that the conformations of SPI gradually change from the ordered to the less ordered and disordered, which significantly improve the plasticity of SPI film.

  17. Investigation of NO interaction on Rh/doped TiO2-based automotive catalyst using combined transient diffuse reflectance Fourier transform infrared and mass spectrometry

    NASA Astrophysics Data System (ADS)

    Chafik, T.; Ouassini, A.; Verykios, X. E.

    1998-07-01

    The interaction of NO with Rh supported on W+6 doped TiO2 has been investigated by coupling transient diffuse reflectance Fourier transform Infrared spectroscopy and mass spectrometry. The experiments were carried out in dynamic conditions (under reactant flow and at temperature reaction) at atmospheric pressure. By comparing the results obtained with undoped Rh/TiO2 and Rh/TiO2(W6+) catalysts, the analytical approach used permitted to emphasis the effect of carrier doping, with respect to the elementary steps and surface intermediates involved in NO interaction process. It was found that W6+-doping of TiO2 promotes significantly the formation of Rh-NO- species and enhances the thermal stability of Rh-NO+ on Rh/TiO2 (W6+) surfaces. This leads to a drastic increase in the selectivity of NO decomposition reaction towards N2 formation, whereas the N2O yield decreases significantly. L'intéraction de NO sur un catalyseur à base de rhodium supporté sur TiO2 dopé par le tungstène W6+ a été étudiée en régime transitoire par couplage de la spectroscopie Infrarouge Diffuse à Transformée de Fourier (DRIFT) et la spectrométrie de masse. Ces études ont été effectuées dans des conditions dynamiques (sous flux de réactifs gazeux et à la température de la réaction) à la pression atmosphérique. La comparaison des études menées avec des catalyseurs non dopé (Rh/TiO2) et dopé (Rh/TiO2(W6+)) a permis de mettre en évidence l'influence du dopage du support catalytique sur la nature des intermédiaires superficiels et les étapes élémentaires intervenant dans le processus d'interaction de NO avec ces solides. Il a été montré que le dopage de TiO2 par W6+ accroît la formation des espèces Rh-NO- et la stabilité thermique des espèces Rh-NO+ sur Rh/TiO2(W6+). Ceci est à l'origine de l'augmentation de la sélectivité de la conversion de NO en N2 suite à la diminution considérable de la quantité N2O formée.

  18. 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.

  19. Attenuated total reflectance-Fourier transform infrared spectroscopy coupled with multivariate analysis for measurement of acesulfame-K in diet foods.

    PubMed

    Shim, J Y; Cho, I K; Khurana, H K; Li, Q X; Jun, S

    2008-06-01

    Fourier transform infrared (FTIR) spectroscopy was investigated as a method for analysis of acesulfame-K content after a simple extraction procedure for certain commercial diet food samples. Partial least squares (PLS) models were developed for prediction of acesulfame-K using select spectral ranges on the basis of relevant IR absorption bands associated with acesulfame-K. The acesulfame-K content of test food samples was predicted accurately in the fingerprint region between 1100 and 1300 cm(-1) with a maximum prediction error of 9.82% when compared with conventional HPLC method. The PLS was found to be a consistently better predictor when both PLS and principal component regression (PCR) analyses were used for quantification of acesulfame-K. The developed procedure was further validated by comparing with HPLC results as well as recovery studies. As a quick tool, the method developed is expected to be used for routine estimation of acesulfame-K in commercial products.

  20. 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.

  1. Real-time feedback control using online attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy for continuous flow optimization and process knowledge.

    PubMed

    Skilton, Ryan A; Parrott, Andrew J; George, Michael W; Poliakoff, Martyn; Bourne, Richard A

    2013-10-01

    The use of automated continuous flow reactors is described, with real-time online Fourier transform infrared spectroscopy (FT-IR) analysis to enable rapid optimization of reaction yield using a self-optimizing feedback algorithm. This technique has been applied to the solvent-free methylation of 1-pentanol with dimethyl carbonate using a γ-alumina catalyst. Calibration of the FT-IR signal was performed using gas chromatography to enable quantification of yield over a wide variety of flow rates and temperatures. The use of FT-IR as a real-time analytical technique resulted in an order of magnitude reduction in the time and materials required compared to previous studies. This permitted a wide exploration of the parameter space to provide process understanding and validation of the optimization algorithms.

  2. Direct and simultaneous quantification of tannin mean degree of polymerization and percentage of galloylation in grape seeds using diffuse reflectance fourier transform-infrared spectroscopy.

    PubMed

    Pappas, Christos; Kyraleou, Maria; Voskidi, Eleni; Kotseridis, Yorgos; Taranilis, Petros A; Kallithraka, Stamatina

    2015-02-01

    The direct and simultaneous quantitative determination of the mean degree of polymerization (mDP) and the degree of galloylation (%G) in grape seeds were quantified using diffuse reflectance infrared Fourier transform spectroscopy and partial least squares (PLS). The results were compared with those obtained using the conventional analysis employing phloroglucinolysis as pretreatment followed by high performance liquid chromatography-UV and mass spectrometry detection. Infrared spectra were recorded in solid state samples after freeze drying. The 2nd derivative of the 1832 to 1416 and 918 to 739 cm(-1) spectral regions for the quantification of mDP, the 2nd derivative of the 1813 to 607 cm(-1) spectral region for the degree of %G determination and PLS regression were used. The determination coefficients (R(2) ) of mDP and %G were 0.99 and 0.98, respectively. The corresponding values of the root-mean-square error of calibration were found 0.506 and 0.692, the root-mean-square error of cross validation 0.811 and 0.921, and the root-mean-square error of prediction 0.612 and 0.801. The proposed method in comparison with the conventional method is simpler, less time consuming, more economical, and requires reduced quantities of chemical reagents and fewer sample pretreatment steps. It could be a starting point for the design of more specific models according to the requirements of the wineries. © 2015 Institute of Food Technologists®

  3. Binding of transducin and transducin-derived peptides to rhodopsin studies by attenuated total reflection-Fourier transform infrared difference spectroscopy.

    PubMed Central

    Fahmy, K

    1998-01-01

    Fourier transform infrared difference spectroscopy combined with the attenuated total reflection technique allows the monitoring of the association of transducin with bovine photoreceptor membranes in the dark. Illumination causes infrared absorption changes linked to formation of the light-activated rhodopsin-transducin complex. In addition to the spectral changes normally associated with meta II formation, prominent absorption increases occur at 1735 cm-1, 1640 cm-1, 1550 cm-1, and 1517 cm-1. The D2O sensitivity of the broad carbonyl stretching band around 1735 cm-1 indicates that a carboxylic acid group becomes protonated upon formation of the activated complex. Reconstitution of rhodopsin into phosphatidylcholine vesicles has little influence on the spectral properties of the rhodopsin-transducin complex, whereas pH affects the intensity of the carbonyl stretching band. AC-terminal peptide comprising amino acids 340-350 of the transducin alpha-subunit reproduces the frequencies and isotope sensitivities of several of the transducin-induced bands between 1500 and 1800 cm-1, whereas an N-terminal peptide (aa 8-23) does not. Therefore, the transducin-induced absorption changes can be ascribed mainly to an interaction between the transducin-alpha C-terminus and rhodopsin. The 1735 cm-1 vibration is also seen in the complex with C-terminal peptides devoid of free carboxylic acid groups, indicating that the corresponding carbonyl group is located on rhodopsin. PMID:9726932

  4. Multivariate Analysis of Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopic Data to Confirm Phase Partitioning in Methacrylate-Based Dentin Adhesive

    PubMed Central

    Ye, Qiang; Parthasarathy, Ranganathan; Abedin, Farhana; Laurence, Jennifer S.; Misra, Anil; Spencer, Paulette

    2014-01-01

    Water is ubiquitous in the mouths of healthy individuals and is a major interfering factor in the development of a durable seal between the tooth and composite restoration. Water leads to the formation of a variety of defects in dentin adhesives; these defects undermine the tooth-composite bond. Our group recently analyzed phase partitioning of dentin adhesives using high-performance liquid chromatography (HPLC). The concentration measurements provided by HPLC offered a more thorough representation of current adhesive performance and elucidated directions to be taken for further improvement. The sample preparation and instrument analysis using HPLC are, however, time-consuming and labor-intensive. The objective of this work was to develop a methodology for rapid, reliable, and accurate quantitative analysis of near-equilibrium phase partitioning in adhesives exposed to conditions simulating the wet oral environment. Analysis by Fourier transform infrared (FT-IR) spectroscopy in combination with multivariate statistical methods, including partial least squares (PLS) regression and principal component regression (PCR), were used for multivariate calibration to quantify the compositions in separated phases. Excellent predictions were achieved when either the hydrophobic-rich phase or the hydrophilic-rich phase mixtures were analyzed. These results indicate that FT-IR spectroscopy has excellent potential as a rapid method of detection and quantification of dentin adhesives that experience phase separation under conditions that simulate the wet oral environment. PMID:24359662

  5. Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) for Rapid Determination of Microbial Cell Lipid Content: Correlation with Gas Chromatography-Mass Spectrometry (GC-MS).

    PubMed

    Millan-Oropeza, Aaron; Rebois, Rolando; David, Michelle; Moussa, Fathi; Dazzi, Alexandre; Bleton, Jean; Virolle, Marie-Joelle; Deniset-Besseau, Ariane

    2017-10-01

    There is a growing interest worldwide for the production of renewable oil without mobilizing agriculture lands; fast and reliable methods are needed to identify highly oleaginous microorganisms of potential industrial interest. The aim of this study was to demonstrate the relevance of attenuated total reflection (ATR) spectroscopy to achieve this goal. To do so, the total lipid content of lyophilized samples of five Streptomyces strains with varying lipid content was assessed with two classical quantitative but time-consuming methods, gas chromatography-mass spectrometry (GC-MS) and ATR Fourier transform infrared (ATR FT-IR) spectroscopy in transmission mode with KBr pellets and the fast ATR method, often questioned for its lack of reliability. A linear correlation between these three methods was demonstrated allowing the establishment of equations to convert ATR values expressed as CO/amide I ratio, into micrograms of lipid per milligram of biomass. The ATR method proved to be as reliable and quantitative as the classical GC-MS and FT-IR in transmission mode methods but faster and more reproducible than the latter since it involves far less manipulation for sample preparation than the two others. Attenuated total reflection could be regarded as an efficient fast screening method to identify natural or genetically modified oleaginous microorganisms by the scientific community working in the field of bio-lipids.

  6. Detection and quantification of soymilk in cow-buffalo milk using Attenuated Total Reflectance Fourier Transform Infrared spectroscopy (ATR-FTIR).

    PubMed

    Jaiswal, Pranita; Jha, Shyam Narayan; Borah, Anjan; Gautam, Anuj; Grewal, Manpreet Kaur; Jindal, Gaurav

    2015-02-01

    Milk consumption is steadily increasing, especially in India and China, due to rising income. To bridge the gap between supply and demand, unscrupulous milk vendors add milk-like products from vegetable sources (soymilk) to milk without declaration. A rapid detection technique is required to enforce the safety norms of food regulatory authorities. Fourier Transform Infrared (FTIR) spectroscopy has demonstrated potential as a rapid quality monitoring method and was therefore explored for detection of soymilk in milk. In the present work, spectra of milk, soymilk (SM), and milk adulterated with known quantity of SM were acquired in the wave number range of 4000-500cm(-1) using Attenuated Total Reflectance (ATR)-FTIR. The acquired spectra revealed differences amongst milk, SM and adulterated milk (AM) samples in the wave number range of 1680-1058cm(-1). This region encompasses the absorption frequency of amide-I, amide-II, amide-III, beta-sheet protein, α-tocopherol and Soybean Kunitz Trypsin Inhibitor. Principal component analysis (PCA) showed clustering of samples based on SM concentration at 5% level of significance and thus SM could be detected in milk using ATR-FTIR. The SM was best predicted in the range of 1472-1241cm(-1) using multiple linear regression with coefficient of determination (R(2)) of 0.99 and 0.92 for calibration and validation, respectively.

  7. Determination of trans Fat in Selected Fast Food Products and Hydrogenated Fats of India Using Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) Spectroscopy.

    PubMed

    Khan, Mohd Umar; Hassan, Mohammad Fahimul; Rauf, Abdul

    2017-01-01

    This paper reports the application of a simple and rapid method for the determination of trans fatty acid (TFA) content in some of the selected Indian fast food products and hydrogenated fats using Fourier transform infrared (FTIR) spectroscopy in conjunction with second derivative procedure. FTIR spectroscopy has been successfully applied to trans measurement using the absorbance bands at or near 966 cm(-1) in the FTIR spectra. It was found from the analysis that TFA content of fast food product was ranging from 1.57% to 3.83% of the total fat while for hydrogenated fats, comparatively large quantity of TFA was detected in the range of 3.31% to 4.73%. Since GC-FID is most widely used method for the determination of fatty acid (FA) composition, this method was used for the sake of comparison. Value of regression coefficient was found very close to one (0.99503) with standard deviation of 0.10247 showing a good agreement between GC-FID and proposed ATR-FTIR method.

  8. Determination of total phenolic content and antioxidant activity of garlic (Allium sativum) and elephant garlic (Allium ampeloprasum) by attenuated total reflectance-Fourier transformed infrared spectroscopy.

    PubMed

    Lu, Xiaonan; Ross, Carolyn F; Powers, Joseph R; Aston, D Eric; Rasco, Barbara A

    2011-05-25

    The total phenolic contents and antioxidant activities of garlics from California, Oregon, Washington, and New York were determined by Fourier transform infrared (FT-IR) spectroscopy (400-4000 cm(-1)). The total phenolic content was quantified [Folin-Ciocalteu assay (FC)] and three antioxidant activity assays, 2,2-diphenyl-picrylhydrazyl (DPPH) assay, Trolox equivalent antioxidant capacity (TEAC) assay, and ferric reducing antioxidant power (FRAP), were employed for reference measurements. Four independent partial least-squares regression (PLSR) models were constructed with spectra from 25 extracts and their corresponding FC, DPPH, TEAC, and FRAP with values for 20 additional extracts predicted (R > 0.95). The standard errors of calibration and standard error of cross-validation were <1.45 (TEAC), 0.36 (FRAP), and 0.33 μmol Trolox/g FW (DPPH) and 0.55 mg gallic acid/g FW (FC). Cluster and dendrogram analyses could segregate garlic grown at different locations. Hydroxyl and phenolic functional groups most closely correlated with garlic antioxidant activity.

  9. Preliminary investigations into macroscopic attenuated total reflection-fourier transform infrared imaging of intact spherical domains: spatial resolution and image distortion.

    PubMed

    Everall, Neil J; Priestnall, Ian M; Clarke, Fiona; Jayes, Linda; Poulter, Graham; Coombs, David; George, Michael W

    2009-03-01

    This paper describes preliminary investigations into the spatial resolution of macro attenuated total reflection (ATR) Fourier transform infrared (FT-IR) imaging and the distortions that arise when imaging intact, convex domains, using spheres as an extreme example. The competing effects of shallow evanescent wave penetration and blurring due to finite spatial resolution meant that spheres within the range 20-140 microm all appeared to be approximately the same size ( approximately 30-35 microm) when imaged with a numerical aperture (NA) of approximately 0.2. A very simple model was developed that predicted this extreme insensitivity to particle size. On the basis of these studies, it is anticipated that ATR imaging at this NA will be insensitive to the size of intact highly convex objects. A higher numerical aperture device should give a better estimate of the size of small spheres, owing to superior spatial resolution, but large spheres should still appear undersized due to the shallow sampling depth. An estimate of the point spread function (PSF) was required in order to develop and apply the model. The PSF was measured by imaging a sharp interface; assuming an Airy profile, the PSF width (distance from central maximum to first minimum) was estimated to be approximately 20 and 30 microm for IR bands at 1600 and 1000 cm(-1), respectively. This work has two significant limitations. First, underestimation of domain size only arises when imaging intact convex objects; if surfaces are prepared that randomly and representatively section through domains, the images can be analyzed to calculate parameters such as domain size, area, and volume. Second, the model ignores reflection and refraction and assumes weak absorption; hence, the predicted intensity profiles are not expected to be accurate; they merely give a rough estimate of the apparent sphere size. Much further work is required to place the field of quantitative ATR-FT-IR imaging on a sound basis.

  10. Attenuated total reflection Fourier transform infrared spectroscopy of redox transitions in photosynthetic reaction centers: comparison of perfusion- and light-induced difference spectra

    NASA Astrophysics Data System (ADS)

    Iwaki, Masayo; Andrianambinintsoa, Sandra; Rich, Peter; Breton, Jacques

    2002-05-01

    Chemically induced Fourier transform infrared difference spectra associated with redox transitions of several primary electron donors and acceptors in photosynthetic reaction centers (RCs) have been compared with the light-induced FTIR difference spectra involving the same cofactors. The RCs are deposited on an attenuated total reflection (ATR) prism and form a film that is enclosed in a flow cell. Redox transitions in the film of RCs can be repetitively induced either by perfusion of buffers poised at different redox potentials or by illumination. The perfusion-induced ATR-FTIR difference spectra for the oxidation of the primary electron donor P in the RCs of the purple bacteria Rb.sphaeroides and Rp.viridis and P700 in the photosystem I of Synechocystis 6803, as well as the Q A-/Q A transition of the quinone acceptor (Q A) in Rb.sphaeroides RCs are reported for the first time. They are compared with the light-induced ATR-FTIR difference spectra P +Q A-/PQ A for the RCs of Rb.sphaeroides and P700 +/P700 for photosystem 1. It is shown that the perfusion-induced and light-induced ATR-FTIR difference spectra recorded on the same RC film display identical signal to noise ratios when they are measured under comparable conditions. The ATR-FTIR difference spectra are very similar to the equivalent FTIR difference spectra previously recorded upon photochemical or electrochemical excitation of these RCs in the more conventional transmission mode. The ATR-FTIR technique requires a smaller amount of sample compared with transmission FTIR and allows precise control of the aqueous environment of the RC films.

  11. In situ attenuated total reflectance Fourier transform infrared (ATR FT-IR) spectroscopy monitoring of 1,2-butylene oxide polymerization reaction by using iterative concentration-guided classical least squares.

    PubMed

    Chen, Xiaoyun; Pell, Randy; Sarsani, Sagar; Cramm, Brian; Villa, Carlos; Dixit, Ravindra

    2013-08-01

    There has been rapid growth in the application of in situ optical spectroscopy techniques for reaction and process monitoring recently in both academia and industry. Vibrational spectroscopies such as mid-infrared, near-infrared spectroscopy, and Raman spectroscopy have proven to be versatile and informative. Accurate determination of concentrations, based on highly overlapped spectra, remains a challenge. As an example, 1,2-butylene oxide (BO) polymerization, an important industrial reaction, initiated by propylene glycol (PG) and catalyzed by KOH, is studied in this work in a semi-batch fashion by using in situ attenuated total reflectance Fourier transform infrared spectroscopy (ATR FT-IR) monitoring. The weak BO absorbance, the constantly changing interference from the product oligomers throughout the course of the reaction, and the change in BO spectral features with system polarity posed challenges for quantitative spectral analysis based on conventional methods. An iterative concentration-guided classical least-squares (ICG-CLS) method was developed to overcome these challenges. Taking advantage of the concentration-domain information, ICG-CLS enabled the estimation of the pure oligomer product spectra at different stages of the semi-batch process, which in turn was used to construct valid CLS models. The ICG-CLS algorithm provides an in situ calibration method that can be broadly applied to reactions of known order. Caveats in its applications are also discussed.

  12. Changes in hemp secondary fiber production related to technical fiber variability revealed by light microscopy and attenuated total reflectance Fourier transform infrared spectroscopy.

    PubMed

    Fernandez-Tendero, Eva; Day, Arnaud; Legros, Sandrine; Habrant, Anouck; Hawkins, Simon; Chabbert, Brigitte

    2017-01-01

    Interest in hemp (Cannabis sativa L.) is increasing due to the development of a new range of industrial applications based on bast fibers. However the variability of bast fiber yield and quality represents an important barrier to further exploitation. Primary and secondary fiber content was examined in two commercial hemp varieties (Fedora 17, Santhica 27) grown under contrasted sowing density and irrigation conditions. Both growing conditions and hemp varieties impact stem tissue architecture with a large effect on the proportion of secondary fibers but not primary fibers. Attenuated total reflectance infrared spectroscopy allowed the discrimination of manually-isolated native primary fibers and secondary fibers but did not reveal any clustering according to growing conditions and variety. Infrared data were confirmed by wet chemistry analyses that revealed slight but significant differences between primary and secondary fiber cell wall composition. Infrared spectroscopy of technical fibers obtained after mechanical defibering revealed differences with native primary, but not secondary fibers and also discriminated samples obtained from plants grown under different conditions. Altogether the results suggested that the observed variability of hemp technical fibers could be partially explained by i) differences in secondary fiber production and ii) differential behavior during mechanical defibering resulting in unequal separation of primary and secondary fibers.

  13. Changes in hemp secondary fiber production related to technical fiber variability revealed by light microscopy and attenuated total reflectance Fourier transform infrared spectroscopy

    PubMed Central

    Fernandez-Tendero, Eva; Day, Arnaud; Legros, Sandrine; Habrant, Anouck; Hawkins, Simon

    2017-01-01

    Interest in hemp (Cannabis sativa L.) is increasing due to the development of a new range of industrial applications based on bast fibers. However the variability of bast fiber yield and quality represents an important barrier to further exploitation. Primary and secondary fiber content was examined in two commercial hemp varieties (Fedora 17, Santhica 27) grown under contrasted sowing density and irrigation conditions. Both growing conditions and hemp varieties impact stem tissue architecture with a large effect on the proportion of secondary fibers but not primary fibers. Attenuated total reflectance infrared spectroscopy allowed the discrimination of manually-isolated native primary fibers and secondary fibers but did not reveal any clustering according to growing conditions and variety. Infrared data were confirmed by wet chemistry analyses that revealed slight but significant differences between primary and secondary fiber cell wall composition. Infrared spectroscopy of technical fibers obtained after mechanical defibering revealed differences with native primary, but not secondary fibers and also discriminated samples obtained from plants grown under different conditions. Altogether the results suggested that the observed variability of hemp technical fibers could be partially explained by i) differences in secondary fiber production and ii) differential behavior during mechanical defibering resulting in unequal separation of primary and secondary fibers. PMID:28640922

  14. Development and use of an attenuated total reflectance/fourier transform infrared (ATR/FT-IR) spectral database to identify foreign matter in cotton.

    PubMed

    Himmelsbach, David S; Hellgeth, John W; McAlister, David D

    2006-10-04

    The presence of foreign matter in cotton seriously affects the cotton grade and thus the price per bale paid by the spinner to the grower, the efficiency of the spinning and ginning operations, and the quality of the final woven product. Rapid identification of the nature of the extraneous matter in cotton at each stage of cleaning and processing is necessary to permit actions to eliminate or reduce its presence and improve efficiency and quality. Although several instruments are being successfully employed for the measurement of contamination in cotton fibers based on particle size/weight, no commercial instrument is capable of accurate qualitative identification of contaminants. To this end, ATR/FT-IR spectra of retrieved foreign matter were collected and subsequently rapidly matched to an authentic spectrum in a spectral database. The database includes contaminants typically classified as "trash", cotton plant parts (hull, shale, seed-coat fragments, bract, cacyx, leaf, bark, sticks, and stems) and grass plant parts (leaf and stem); "foreign objects and materials", synthetic materials (plastic bags, film, rubber, bale wrapping and strapping); organic materials (other fibers, yarns, paper, feathers, and leather); plus entomological and physiological sugars and inorganic materials (sand and rust). The spectral matching resulted in consistently high-score identification of the foreign matter based on chemical composition, irrespective of its particle size. The method is envisioned to be employed with stand-alone rugged infrared instrumentation to provide specific identification of extraneous materials in cotton as opposed to only general classification of the type by particle size or shape.

  15. 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

    2017-05-08

    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.

  16. Surface effects in photochemistry: an in situ cylindrical internal reflection-Fourier transform infrared investigation of the effect of ring substituents on chemisorption onto TiO[sub 2] ceramic membranes

    SciTech Connect

    Tunesi, S.; Anderson, M.A. )

    1992-02-01

    The role of phenyl substituent groups in the formation of surface complexes at the surface of titanium dioxide semiconducting ceramic membranes is investigated with cylindrical internal reflection-Fourier transform infrared (CIR-FTIR) spectroscopy. The CIR-FTIR study presented in this article allows for direct comparison between adsorption mechanisms derived from vibrational spectra at the semiconductor-liquid interface and surface structures influencing aqueous heterogeneous photochemical reactions. Therefore, chemisorption mechanisms we derived for benzoic acid and its substituted compounds could be used for the prediction of their photodegradation behavior. This IR investigation confirms that no adsorption is detectable on the rutile phase of TiO[sub 2], thus excluding the role of 5-fold coordinated Ti cations in the adsorption mechanisms. We observed that, for anatase surface, isolated carboxyl groups do not generate a favorable adsorption equilibrium (e.g., benzoic acid). It is proposed that amino and hydroxyl groups substituted in ortho position to a carboxyl group (e.g., salicylic, 3-chlorosalicylic, and anthranilic acids) may lead to a mononuclear bidentate coordination complex with 4-fold coordinated surface titanium cations. The higher adsorption level observed for phthalic acid is interpreted as due to its possibility of adsorbing on a greater number of anatase surface sites, by forming two different surface complexes, involving one or both carboxyl groups. A relationship between change in vibrational spectra of the carboxyl group, for substituted benzoic derivatives, and acidic dissociation constants is presented. 37 refs., 7 figs., 1 tab.

  17. Use of Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy in Direct, Nondestructive, and Rapid Assessment of Developmental Cotton Fibers Grown In Planta and in Culture.

    PubMed

    Liu, Yongliang; Kim, Hee-Jin

    2015-08-01

    Cotton fibers are routinely harvested from cotton plants (in planta), and their end-use qualities depend on their development stages. Cotton fibers are also cultured in controlled laboratory environments, so that cotton researchers can investigate many aspects of experimental protocols in cotton breeding programs at reduced expenses. In this work, attenuated total reflection Fourier transform infrared (ATR FT-IR) spectra of cotton fibers grown in planta and in culture were collected to explore the potential of FT-IR technique as a simple, rapid, and direct method for characterizing the fiber development. Complementary to visual inspection of spectral variations, principal component analysis (PCA) of ATR FT-IR spectra revealed the occurrence of phase transition from primary to secondary cell wall synthesis and also the difference of starting the phase transition between two types of fibers. Like PCA observation, three simple algorithms were capable of monitoring the secondary cell wall formation effectively. Interestingly and uniquely, simple algorithms were able to detect the subtle discrepancies in fibers older than 25 days post-anthesis, which was not apparent from PCA results. The observation indicated the feasibility of FT-IR technique in rapid, routine, nondestructive, and direct assessment of fiber development for cotton physiology and breeding applications.

  18. In Situ Monitoring of the Nascent Pseudomonas fluorescens Biofilm Response to Variations in the Dissolved Organic Carbon Level in Low-Nutrient Water by Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy▿

    PubMed Central

    Delille, Anne; Quilès, Fabienne; Humbert, François

    2007-01-01

    Drinking water quality management requires early warning tools which enable water supply companies to detect quickly and to forecast degradation of the microbial quality of drinking water during its transport throughout distribution systems. This study evaluated the feasibility of assessing, in real time, drinking water biostability by monitoring in situ the evolution of the attenuated total reflectance-Fourier transform infrared (ATR-FTIR) fingerprint of a nascent reference biofilm exposed to water being tested. For this purpose, the responses of nascent Pseudomonas fluorescens biofilms to variations in the dissolved organic carbon (DOC) level in tap water were monitored in situ and in real time by ATR-FTIR spectroscopy. Nascent P. fluorescens biofilms consisting of a monolayer of bacteria were formed on the germanium crystal of an ATR flowthrough cell by pumping bacterial suspensions in Luria-Bertani (LB) medium through the cell. Then they were exposed to a continuous flow of dechlorinated sterile tap water supplemented with appropriate amounts of sterile LB medium to obtain DOC concentrations ranging from 1.5 to 11.8 mg/liter. The time evolution of infrared bands related to proteins, polysaccharides, and nucleic acids clearly showed that changes in the DOC concentration resulted in changes in the nascent biofilm ATR-FTIR fingerprint within 2 h after exposure of the biofilm to the water being tested. The initial bacterial attachment, biofilm detachment, and regrowth kinetics determined from changes in the areas of bands associated with proteins and polysaccharides were directly dependent on the DOC level. Furthermore, they were consistent with bacterial adhesion or growth kinetic models and extracellular polymeric substance overproduction or starvation-dependent detachment mechanisms. PMID:17644640

  19. In situ monitoring of the nascent Pseudomonas fluorescens biofilm response to variations in the dissolved organic carbon level in low-nutrient water by attenuated total reflectance-Fourier transform infrared spectroscopy.

    PubMed

    Delille, Anne; Quilès, Fabienne; Humbert, François

    2007-09-01

    Drinking water quality management requires early warning tools which enable water supply companies to detect quickly and to forecast degradation of the microbial quality of drinking water during its transport throughout distribution systems. This study evaluated the feasibility of assessing, in real time, drinking water biostability by monitoring in situ the evolution of the attenuated total reflectance-Fourier transform infrared (ATR-FTIR) fingerprint of a nascent reference biofilm exposed to water being tested. For this purpose, the responses of nascent Pseudomonas fluorescens biofilms to variations in the dissolved organic carbon (DOC) level in tap water were monitored in situ and in real time by ATR-FTIR spectroscopy. Nascent P. fluorescens biofilms consisting of a monolayer of bacteria were formed on the germanium crystal of an ATR flowthrough cell by pumping bacterial suspensions in Luria-Bertani (LB) medium through the cell. Then they were exposed to a continuous flow of dechlorinated sterile tap water supplemented with appropriate amounts of sterile LB medium to obtain DOC concentrations ranging from 1.5 to 11.8 mg/liter. The time evolution of infrared bands related to proteins, polysaccharides, and nucleic acids clearly showed that changes in the DOC concentration resulted in changes in the nascent biofilm ATR-FTIR fingerprint within 2 h after exposure of the biofilm to the water being tested. The initial bacterial attachment, biofilm detachment, and regrowth kinetics determined from changes in the areas of bands associated with proteins and polysaccharides were directly dependent on the DOC level. Furthermore, they were consistent with bacterial adhesion or growth kinetic models and extracellular polymeric substance overproduction or starvation-dependent detachment mechanisms.

  20. Single-particle characterization of summertime Antarctic aerosols collected at King George Island using quantitative energy-dispersive electron probe X-ray microanalysis and attenuated total reflection Fourier transform-infrared imaging techniques.

    PubMed

    Maskey, Shila; Geng, Hong; Song, Young-Chul; Hwang, Heejin; Yoon, Young-Jun; Ahn, Kang-Ho; Ro, Chul-Un

    2011-08-01

    Single-particle characterization of Antarctic aerosols was performed to investigate the impact of marine biogenic sulfur species on the chemical compositions of sea-salt aerosols in the polar atmosphere. Quantitative energy-dispersive electron probe X-ray microanalysis was used to characterize 2900 individual particles in 10 sets of aerosol samples collected between March 12 and 16, 2009 at King Sejong Station, a Korean scientific research station located at King George Island in the Antarctic. Two size modes of particles, i.e., PM(2.5-10) and PM(1.0-2.5), were analyzed, and four types of particles were identified, with sulfur-containing sea-salt particles being the most abundant, followed by genuine sea-salt particles without sulfur species, iron-containing particles, and other species including CaCO(3)/CaMg(CO(3))(2), organic carbon, and aluminosilicates. When a sulfur-containing sea-salt particle showed an atomic concentration ratio of sulfur to sodium of >0.083 (seawater ratio), it is regarded as containing nonsea-salt sulfate (nss-SO(4)(2-)) and/or methanesulfonate (CH(3)SO(3)(-)), which was supported by attenuated total reflection Fourier transform-infrared imaging measurements. These internal mixture particles of sea-salt/CH(3)SO(3)(-)/SO(4)(2-) were very frequently encountered. As nitrate-containing particles were not encountered, and the air-masses for all of the samples originated from the Pacific Ocean (based on 5-day backward trajectories), the oxidation of dimethylsulfide (DMS) emitted from phytoplanktons in the ocean is most likely to be responsible for the formation of the mixed sea-salt/CH(3)SO(3)(-)/SO(4)(2-) particles.

  1. Direct determination of sorbitol and sodium glutamate by attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) in the thermostabilizer employed in the production of yellow-fever vaccine.

    PubMed

    de Castro, Eduardo da S G; Cassella, Ricardo J

    2016-05-15

    Reference methods for quality control of vaccines usually require treatment of the samples before analysis. These procedures are expensive, time-consuming, unhealthy and require careful manipulation of the sample, making them a potential source of analytical errors. This work proposes a novel method for the quality control of thermostabilizer samples of the yellow fever vaccine employing attenuated total reflectance Fourier transform infrared spectrometry (ATR-FTIR). The main advantage of the proposed method is the possibility of direct determination of the analytes (sodium glutamate and sorbitol) without any pretreatment of the samples. Operational parameters of the FTIR technique, such as the number of accumulated scans and nominal resolution, were evaluated. The best conditions for sodium glutamate were achieved when 64 scans were accumulated using a nominal resolution of 4 cm(-1). The measurements for sodium glutamate were performed at 1347 cm(-1) (baseline correction between 1322 and 1369 cm(-1)). In the case of sorbitol, the measurements were done at 890cm(-1) (baseline correction between 825 and 910 cm(-1)) using a nominal resolution of 2 cm(-1) with 32 accumulated scans. In both cases, the quantitative variable was the band height. Recovery tests were performed in order to evaluate the accuracy of the method and recovery percentages in the range 93-106% were obtained. Also, the methods were compared with reference methods and no statistical differences were observed. The limits of detection and quantification for sodium glutamate were 0.20 and 0.62% (m/v), respectively, whereas for sorbitol they were 1 and 3.3% (m/v), respectively. Copyright © 2016 Elsevier B.V. All rights reserved.

  2. Novel method for identification and quantification of methanol and ethanol in alcoholic beverages by gas chromatography-Fourier transform infrared spectroscopy and horizontal attenuated total reflectance-Fourier transform infrared spectroscopy.

    PubMed

    Sharma, Kakali; Sharma, Shiba Prasad; Lahiri, Sujit Chandra

    2009-01-01

    Numerous methods are being used to identify and quantify methanol and ethanol in alcoholic beverages, including country liquors. Some of the known methods are density and refractive index measurements, and spectrophotometric measurements using Schiff's reagent or chromatropic acid. Other advanced techniques involve head space gas chromatography (GC), GC-flame ionization detection, high-performance liquid chromatography, enzymatic reactions, and biosensors. However, identification and quantification of methanol and ethanol in beverages can be accurately done using GC-Fourier transform infrared spectroscopy (FTIR) and horizontal attenuated total reflectance (HATR)-FTIR. Identification of alcohols is possible from library matching of the IR spectra obtained from GC-FTIR. In water, methanol and ethanol show a very strong peak for C-O, stretching at 1015.3 and 1044.2 cm(-1), respectively. The strong absorption of vibrational stretching frequency of C-O present in alcohols was used for quantification purposes. The absorptions of C-O group frequency of alcohols in water mixtures were measured using HATR-FTIR with a zinc-selenide crystal. Samples were placed directly on the HATR crystal, with alcohol concentrations ranging from 0.2 to 50.0% (v/v). The plot of absorptions against concentrations of methanol and ethanol obeyed Beer's law (r2 = 0.9998 and 0.9987, respectively), from which alcohol in the mixtures was quantified. Propan-2-ol and n-butanol showed no interference. The method is validated from absorption measurements of known mixtures of standard ethanol in water. This is a simple, specific, rapid, accurate, and nondestructive method of identification and quantification of methanol and ethanol in mixtures. It can be used to ascertain methanol contamination in alcoholic beverages that can lead to death or methanol poisoning by alcohol consumption.

  3. Quantitative determination of two polymorphic forms of imatinib mesylate in a drug substance and tablet formulation by X-ray powder diffraction, differential scanning calorimetry and attenuated total reflectance Fourier transform infrared spectroscopy.

    PubMed

    Bellur Atici, Esen; Karlığa, Bekir

    2015-10-10

    Imatinib has been identified as a tyrosine kinase inhibitor that selectively inhibits the Abl tyrosine kinases, including Bcr-Abl. The active substance used in drug product is the mesylate salt form of imatinib, a phenylaminopyrimidine derivative and chemically named as N-(3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-4-methylphenyl)-4-((4-methylpiperazin-1-yl) methyl)-benzamide methanesulfonic acid salt. It exhibits many polymorphic forms and most stable and commercialized polymorphs are known as α and β forms. Molecules in α and β polymorphic forms exhibit significant conformational differences due to their different intra- and intermolecular interactions, which stabilize their molecular conformations and affect their physicochemical properties such as bulk density, melting point, solubility, stability, and processability. The manufacturing process of a drug tablet included granulation, compression, coating, and drying may cause polymorphic conversions. Therefore, polymorphic content of the drug substance should be controlled during quality control and stability testing. Attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, differential scanning calorimetry (DSC), and powder X-ray diffraction (PXRD) methods were evaluated for determination of the polymorphic content of the drug substance and drug product; and PXRD was the most accurate technique and selected as preferred method and validated. Prior to development of a quantification method, pure α and β polymorphs were characterized and used throughout the method development and validation studies. Mixtures with different ratios of α and β forms were scanned using X-ray diffractometer with a scan rate of 0.250°/min over an angular range of 19.5-21.0° 2θ and the peak heights for characteristic peak of β form at 20.5 ± 0.2° 2θ diffraction angle were used to generate a calibration curve. The detection limit of β polymorph in α form imatinib mesylate tablets was found as 4% and

  4. High-throughput evaluation of olefin copolymer composition by means of attenuated total reflection Fourier tranform infrared spectroscopy.

    PubMed

    Tuchbreiter, A; Marquardt, J; Zimmermann, J; Walter, P; Mülhaupt, R; Kappler, B; Faller, D; Roths, T; Honerkamp, J

    2001-01-01

    As a consequence of developing fully automated reactors for organic and organometallic synthesis and polymerizations combined with rapid on-line analysis, databases, and data mining, the analysis of polymers with respect to composition and properties has been speeded up. High-throughput evaluation of olefin copolymers requires fast measurements and high accuracy without tedious sample preparation such as pressing KBr pellets. This has been achieved by using attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR spectroscopy) in conjunction with multivariate calibration in order to determine the composition of olefin copolymers such as ethene/propene, ethene/1-hexene and ethene/1-octene copolymers.

  5. Characterization of silver halide fiber optics and hollow silica waveguides for use in the construction of a mid-infrared attenuated total reflection fourier transform infrared (ATR FT-IR) spectroscopy probe.

    PubMed

    Damin, Craig A; Sommer, André J

    2013-11-01

    Advances in fiber optic materials have allowed for the construction of fibers and waveguides capable of transmitting infrared radiation. An investigation of the transmission characteristics associated with two commonly used types of infrared-transmitting fibers/waveguides for prospective use in a fiber/waveguide-coupled attenuated total internal reflection (ATR) probe was performed. Characterization of silver halide polycrystalline fiber optics and hollow silica waveguides was done on the basis of the transmission of infrared light using a conventional fiber optic coupling accessory and an infrared microscope. Using the fiber optic coupling accessory, the average percent transmission for three silver halide fibers was 18.1 ± 6.1% relative to a benchtop reflection accessory. The average transmission for two hollow waveguides (HWGs) using the coupling accessory was 8.0 ± 0.3%. (Uncertainties in the relative percent transmission represent the standard deviations.) Reduced transmission observed for the HWGs was attributed to the high numerical aperture of the coupling accessory. Characterization of the fibers/waveguides using a zinc selenide lens objective on an infrared microscope indicated 24.1 ± 7.2% of the initial light input into the silver halide fibers was transmitted. Percent transmission obtained for the HWGs was 98.7 ± 0.1%. Increased transmission using the HWGs resulted from the absence or minimization of insertion and scattering losses due to the hollow air core and a better-matched numerical aperture. The effect of bending on the transmission characteristics of the fibers/waveguides was also investigated. Significant deviations in the transmission of infrared light by the solid-core silver halide fibers were observed for various bending angles. Percent transmission greater than 98% was consistently observed for the HWGs at the bending angles. The combined benefits of high percent transmission, reproducible instrument responses, and increased bending

  6. Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy as a Forensic Method to Determine the Composition of Inks Used to Print the United States One-cent Blue Benjamin Franklin Postage Stamps of the 19th Century.

    PubMed

    Brittain, Harry G

    2016-01-01

    Through the combined use of infrared (IR) absorption spectroscopy and attenuated total reflectance (ATR) sampling, the composition of inks used to print the many different types of one-cent Benjamin Franklin stamps of the 19th century has been established. This information permits a historical evaluation of the formulations used at various times, and also facilitates the differentiation of the various stamps from each other. In two instances, the ink composition permits the unambiguous identification of stamps whose appearance is identical, and which (until now) have only been differentiated through estimates of the degree of hardness or softness of the stamp paper, or through the presence or absence of a watermark in the paper. In these instances, the use of ATR Fourier transform infrared spectroscopy (FT-IR) spectroscopy effectively renders irrelevant two 100-year-old practices of stamp identification. Furthermore, since the use of ATR sampling makes it possible to obtain the spectrum of a stamp still attached to its cover, it is no longer necessary to identify these blue Franklin stamps using their cancellation dates. © The Author(s) 2015.

  7. Supervision of Ethylene Propylene Diene M-Class (EPDM) Rubber Vulcanization and Recovery Processes Using Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) Spectroscopy and Multivariate Analysis.

    PubMed

    Riba Ruiz, Jordi-Roger; Canals, Trini; Cantero, Rosa

    2017-01-01

    Ethylene propylene diene monomer (EPDM) rubber is widely used in a diverse type of applications, such as the automotive, industrial and construction sectors among others. Due to its appealing features, the consumption of vulcanized EPDM rubber is growing significantly. However, environmental issues are forcing the application of devulcanization processes to facilitate recovery, which has led rubber manufacturers to implement strict quality controls. Consequently, it is important to develop methods for supervising the vulcanizing and recovery processes of such products. This paper deals with the supervision process of EPDM compounds by means of Fourier transform mid-infrared (FT-IR) spectroscopy and suitable multivariate statistical methods. An expedited and nondestructive classification approach was applied to a sufficient number of EPDM samples with different applied processes, that is, with and without application of vulcanizing agents, vulcanized samples, and microwave treated samples. First the FT-IR spectra of the samples is acquired and next it is processed by applying suitable feature extraction methods, i.e., principal component analysis and canonical variate analysis to obtain the latent variables to be used for classifying test EPDM samples. Finally, the k nearest neighbor algorithm was used in the classification stage. Experimental results prove the accuracy of the proposed method and the potential of FT-IR spectroscopy in this area, since the classification accuracy can be as high as 100%.

  8. Application of in-situ attenuated total reflection-Fourier transform infrared spectroscopy for the understanding of complex reaction mechanism and kinetics: formic acid oxidation on a Pt film electrode at elevated temperatures.

    PubMed

    Chen, Yan Xia; Ye, Shen; Heinen, Martin; Jusys, Zenonas; Osawa, Masatoshi; Behm, R Jürgen

    2006-05-18

    The potential of in-situ Fourier transform infrared (FTIR) spectroscopy measurements in an attenuated total reflection configuration (ATR-FTIRS) for the evaluation of reaction pathways, elementary reaction steps, and their kinetics is demonstrated for formic acid electrooxidation on a Pt film electrode. Quantitative kinetic information on two elementary steps, formic acid dehydration and CO(ad) oxidation, and on the contributions of the related pathways in the dual path reaction mechanism are derived from IR spectroscopic signals in simultaneous electrochemical and ATR-FTIRS measurements over a wide temperature range (25-80 degrees C). Linearly and multiply bonded CO(ad) and bridge-bonded formate are the only formic acid related stable reaction intermediates detected. With increasing temperature, the steady-state IR signal of CO(ad) increases, while that of formate decreases. Reaction rates for CO(ad) formation via formic acid dehydration and for CO(ad) oxidation as well as the activation energies of these processes were determined at different temperatures, potentials, and surface conditions (with and without preadsorbed CO from formic acid dehydration) from the temporal evolution of the IR intensities of CO(ad) during adsorption/reaction transients, using an IR intensity-CO(ad) coverage calibration. At potentials up to 0.75 V and temperatures from 25 to 80 degrees C, the "indirect" CO pathway contributes less than 5% (at potentials < or =0.6 V significantly below 1%) to the total Faradaic reaction current, making the "direct" pathway by far the dominant one under the present reaction conditions. Much higher activation energies for CO(ad) formation and CO(ad) oxidation compared with the effective activation energy of the total reaction, derived from the Faradaic currents, support this conclusion.

  9. Chemical characterization of latent fingerprints by matrix-assisted laser desorption ionization, time-of-flight secondary ion mass spectrometry, mega electron volt secondary mass spectrometry, gas chromatography/mass spectrometry, X-ray photoelectron spectroscopy, and attenuated total reflection Fourier transform infrared spectroscopic imaging: an intercomparison.

    PubMed

    Bailey, Melanie J; Bright, Nicholas J; Croxton, Ruth S; Francese, Simona; Ferguson, Leesa S; Hinder, Stephen; Jickells, Sue; Jones, Benjamin J; Jones, Brian N; Kazarian, Sergei G; Ojeda, Jesus J; Webb, Roger P; Wolstenholme, Rosalind; Bleay, Stephen

    2012-10-16

    The first analytical intercomparison of fingerprint residue using equivalent samples of latent fingerprint residue and characterized by a suite of relevant techniques is presented. This work has never been undertaken, presumably due to the perishable nature of fingerprint residue, the lack of fingerprint standards, and the intradonor variability, which impacts sample reproducibility. For the first time, time-of-flight secondary ion mass spectrometry, high-energy secondary ion mass spectrometry, and X-ray photoelectron spectroscopy are used to target endogenous compounds in fingerprints and a method is presented for establishing their relative abundance in fingerprint residue. Comparison of the newer techniques with the more established gas chromatography/mass spectrometry and attenuated total reflection Fourier transform infrared spectroscopic imaging shows good agreement between the methods, with each method detecting repeatable differences between the donors, with the exception of matrix-assisted laser desorption ionization, for which quantitative analysis has not yet been established. We further comment on the sensitivity, selectivity, and practicability of each of the methods for use in future police casework or academic research.

  10. Nondestructive Determination of the Age of 20th-Century Oil-Binder Ink Prints Using Attenuated Total Reflection Fourier Transform Infrared Spectroscopy (ATR FT-IR): A Case Study with Postage Stamps from the Łódź Ghetto.

    PubMed

    Bower, Nathan W; Blanchet, Conor J K; Epstein, Michael S

    2016-01-01

    The ability to determine the production date for a painting or print would be of great benefit in the forensic detection of fakes and forgeries as well as in art history and conservation. Changes in the pigments used at different times have been invaluable in detecting incongruities that suggest fraud, but relatively little work has been published that uses the chemical changes in oil binders as they dry to determine when an ink print or an oil painting was made. Using attenuated total reflectance-Fourier transform infrared (ATR FT-IR) spectroscopy and samples with known dates, we calibrate the drying of oil binders in inks and paints and cross-validate the paints with pyrolysis-gas chromatography-mass spectrometry (Py-GC-MS). We apply the ink calibration to a case study involving the age determination of possible philatelic counterfeits from a World War II Jewish Ghetto in Occupied Poland, obtaining a date of 1946 ± 6 (1 s, n = 9) for the genuine stamps, and 1963 ± 16 (1 s, n = 19) for the various reproductions.

  11. Determination of cholesterol concentration in human milk samples using attenuated total reflectance Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Kamelska, A. M.; Pietrzak-Fiećko, R.; Bryl, K.

    2013-03-01

    Results of an inexpensive and rapid evaluation of the cholesterol concentration in human milk using ATR-FTIR techniques are presented. The FTIR spectrum of pure cholesterol was characterized and quantitatively estimated in the region between 2800 and 3200 cm-1. 125 samples at different stages of lactation were analyzed. There were no differences between the cholesterol concentrations in the samples of early (1-3 months), medium (4-6 months), and late (> 6 months) lactation stages ( p = 0.096968). The cholesterol concentration ranged from 4.30 to 21.77 mg/100 cm3. Such a broad range was due to the differences between the samples from different women ( p = 0.000184). The results indicate that ATR-FTIR has potential for rapid estimation of cholesterol concentration in human milk.

  12. Compositional features of cotton plant biomass fractions characterized by attenuated total reflection Fourier transform infrared spectroscopy

    USDA-ARS?s Scientific Manuscript database

    Cotton is one of the most important and widely grown crops in the world. In addition to natural textile fiber production as a primary purpose, it yields a high grade vegetable oil for human consumption and also carbohydrate fiber and protein byproducts for animal feed. In this work, attenuated total...

  13. Rapid identification and classification of Staphylococcus aureus by attenuated total reflectance fourier transform infrared spectroscopy

    USDA-ARS?s Scientific Manuscript database

    Staphylococcus aureus is an important bacterium that can cause serious infections in humans such as pneumonia and bacteremia. Rapid detection of this pathogen is crucial in food industries and clinical laboratories to control S. aureus food poisoning and human infections. In this study, fourier tran...

  14. Multiple Internal Reflection Fourier Transform Infrared Spectroscopy Studies of Thiocyanate Adsorption on Silver and Gold

    DTIC Science & Technology

    1989-07-01

    silicon substrate, previously deposited metal films were removed by several minutes of soaking in an Aqua Regia bath. The teflon components of the...spectroelectrochemical cell were also rinsed with Aqua Regia . The silicon substrate was cleaned by procedures that have been described elsewhere (20). Although...FROM To 7/89. 16. SUPPLEMENTARY NOTATION 17 COSATI CODES 18. SUBjECT TERMS (Continue on reverse if necessary and identify by blazk number) FIELD IGROUP

  15. Attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopic analysis of regenerated bone

    NASA Astrophysics Data System (ADS)

    Benetti, Carolina; Kazarain, Sergei G.; Alves, Marco A. V.; Blay, Alberto; Correa, Luciana; Zezell, Denise M.

    2014-03-01

    The cutting of bone is routinely required in medical procedures, especially in dental applications. In such cases, bone regeneration and new bone quality can determine the success of the treatment. This study investigated the main spectral differences of undamaged and healed bone using the ATR-FTIR spectroscopy technique. Three rabbits were submitted to a surgical procedure; a small piece of bone (3x3 mm2) was removed from both sides of their jaws using a high speed drill. After 15 days, the rabbits were euthanized and the jaws were removed. A bone slice was cut from each side of the jaw containing regions of undamaged and newly formed bone, resulting in six samples which were polished for spectroscopic comparison. The samples were analyzed by FTIR spectroscopy using a diamond ATR accessory. Spectral characteristics were compared and particular attention was paid to the proportion of phosphate to amide I bands and the width of the phosphate band. The results show that the ratio of phosphate to amide I is smaller in new bone tissue than in the undamaged bone, indicating a higher organic content in the newly formed bone. The analysis of the width of the phosphate band suggests a crystallinity difference between both tissues, since the width was higher in the new bone than in the natural bone. These results suggest that the differences observed in bone aging processes by FTIR spectroscopic can be applied to the study of healing processes.

  16. Development of secondary cell wall in cotton fibers as examined with Fourier transform-infrared spectroscopy

    USDA-ARS?s Scientific Manuscript database

    Our presentation will focus on continuing efforts to examine secondary cell wall development in cotton fibers using infrared Spectroscopy. Cotton fibers harvested at 18, 20, 24, 28, 32, 36 and 40 days after flowering were examined using attenuated total reflection Fourier transform-infrared (ATR FT-...

  17. Surface Inspection using fourier transform infrared spectroscopy

    SciTech Connect

    Powell, G.L.; Smyrl, N.R.; Williams, D.M.; Meyers, H.M. III; Barber, T.E.; Marrero-Rivera, M.

    1994-08-08

    The use of reflectance Fourier transform infrared (FTIR) spectroscopy as a tool for surface inspection is described. Laboratory instruments and portable instruments can support remote sensing probes that can map chemical contaminants on surfaces. Detection limits under the best of conditions are in the subnanometer range (i.e., near absolute cleanliness), excellent performance is obtained in the submicrometer range, and useful performance may exist for films tens of microns thick. Identifying and quantifying contamination such as mineral oils and greases, vegetable oils, and silicone oils on aluminum foil, galvanized sheet steel, smooth aluminum tubing, and gritblasted 7075 aluminum alloy and D6AC steel are described. The ability to map in time and space the distribution of oil stains on metals is demonstrated. Techniques for quantitatively applying oils to metals, subsequently verifying the application, and nonlinear relationships between reflectance and the quantity of oil are discussed.

  18. Cancer diagnosis by discrimination between normal and malignant human blood samples using attenuated total reflectance-Fourier transform infrared spectroscopy.

    PubMed

    Khanmohammadi, M; Ansari, M A; Garmarudi, A Bagheri; Hassanzadeh, G; Garoosi, G

    2007-09-01

    FTIR spectroscopy is a common technique for cancer diagnosis. Applied tissue samples are heterogeneous and may be damaged in preparation procedures. Easier sampling, more available samples and also easier process with assured results would be interesting. Whole blood samples include all of these qualifications and our hypothesis was the bio-molecular changes in blood which manifest themselves in different optical signatures, detectable by FTIR spectroscopy. Noncancerous blood samples were differentiated from cancerous ones using ATR-FTIR spectroscopy and LDA classification method. Procedure was 100 percent and 90 percent accurate in prediction of cancerous or noncancerous situation for 33 known and 10 unknown samples, respectively.

  19. Rapid detection of gelatin in dental materials using attenuated total reflection fourier transform infrared spectroscopy (ATR-FTIR)

    NASA Astrophysics Data System (ADS)

    Irfanita, N.; Jaswir, I.; Mirghani, M. E. S.; Sukmasari, S.; Ardini, Y. D.; Lestari, W.

    2017-08-01

    The presence of gelatin is not limited to food products but has also been found in pharmaceuticals. Most dental materials available in Malaysia are imported from other countries and might contain gelatin which is a protein derived either from porcine, bovine or other animal sources. Authentication of gelatin is crucial due to religious and health concerns. Therefore, this study aimed to detect gelatin in dental materials using ATR-FTIR. Forty two samples of dental material were purchased from dental suppliers and detection was done using ATR-FTIR. The spectrum from each sample was compared against standard bovine and porcine gelatin. Experimental dental paste containing bovine and porcine gelatin at concentrations of 5, 10, 15 and 20% were also prepared for quantification analysis. The results showed that gelatin was present in nine out of forty two samples of dental materials but the species of origin was not confirmed. Meanwhile, in the experimental bovine and porcine dental paste, it was seen that as the concentration increased, the intensity of the absorption of Amide group also increased. Thus, ATR-FTIR can be utilized as a reliable tool to detect gelatin in dental materials and other pharmaceuticals.

  20. Botanical trash mixtures analyzed with near-infrared and attenuated total reflectance fourier transform spectroscopy and thermogravimetric analysis

    USDA-ARS?s Scientific Manuscript database

    Botanical cotton trash mixed with lint reduces cotton’s marketability and appearance. During cotton harvesting, ginning, and processing, trash size reduction occurs, thus complicating its removal and identification. This trash causes problems by increasing ends down in yarn formation and thus proce...

  1. Comparison Of Various Fourier Transform Infrared (FTIR) Techniques For Polymer Analysis

    NASA Astrophysics Data System (ADS)

    Groves, G. K.; Brasch, J. W.; Jakobsen, R. J.

    1981-10-01

    A brief comparison of different FT-IR techniques for analysis of a polymer film on a me-tal surface is made. DRIFT (Diffuse Reflectance Fourier Transform Infrared Spectroscopy) is used to obtain spectra of thin films of polystyrene on metal and glass substrates. Band intensities measured for different thicknesses of free polystyrene films are found to follow correctly the Kubelka-Munk theory relating concentration and band intensity.

  2. Infrared transform spectral imager

    NASA Astrophysics Data System (ADS)

    Vujkovic-Cvijin, Pajo; Lee, Jamine; Gregor, Brian; Goldstein, Neil; Panfili, Raphael; Fox, Marsha

    2012-10-01

    A dispersive transform spectral imager named FAROS (FAst Reconfigurable Optical Sensor) has been developed for high frame rate, moderate-to-high resolution hyperspectral imaging. A programmable digital micromirror array (DMA) modulator makes it possible to adjust spectral, temporal and spatial resolution in real time to achieve optimum tradeoff for dynamic monitoring requirements. The system's F/2.8 collection optics produces diffraction-limited images in the mid-wave infrared (MWIR) spectral region. The optical system is based on a proprietary dual-pass Offner configuration with a single spherical mirror and a confocal spherical diffraction grating. FAROS fulfills two functions simultaneously: one output produces two-dimensional polychromatic imagery at the full focal plane array (FPA) frame rate for fast object acquisition and tracking, while the other output operates in parallel and produces variable-resolution spectral images via Hadamard transform encoding to assist in object discrimination and classification. The current version of the FAROS spectral imager is a multispectral technology demonstrator that operates in the MWIR with a 320 x 256 pixel InSb FPA running at 478 frames per second resulting in time resolution of several tens of milliseconds per hypercube. The instrument has been tested by monitoring small-scale rocket engine firings in outdoor environments. The instrument has no macro-scale moving parts, and conforms to a robust, small-volume and lightweight package, suitable for integration with small surveillance vehicles. The technology is also applicable to multispectral/hyperspectral imaging applications in diverse areas such as atmospheric contamination monitoring, agriculture, process control, and biomedical imaging, and can be adapted for use in any spectral domain from the ultraviolet (UV) to the LWIR region.

  3. Characterization of developmental immature fiber (im) mutant and Texas Marker-1 (TM-1) cotton fibers by Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) spectroscopy

    USDA-ARS?s Scientific Manuscript database

    The immature fiber (im) mutant is one type of cotton fiber mutants with unique characteristics of non-fluffy cotton bolls. Compared to its near-isogenic wild type Texas Marker-1 (TM-1), im fiber has thin secondary cell wall and is less mature. In this work, we applied the previously proposed princip...

  4. Label-Free Determination of Protein Binding in Aqueous Solution using Overlayer Enhanced Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy (OE-ATR-FTIR)

    NASA Astrophysics Data System (ADS)

    Ruthenburg, Travis; Aweda, Tolulope; Park, Simon; Meares, Claude; Land, Donald

    2009-03-01

    Protein binding/affinity studies are often performed using Surface Plasmon Resonance techniques that don't produce much spectral information. Measurement of protein binding affinity using FTIR is traditionally performed using high protein concentration or deuterated solvent. By immobilizing a protein near the surface of a gold-coated germanium internal reflection element interactions can be measured between an immobilized protein and free proteins or small molecules in aqueous solution. By monitoring the on and off rates of these interactions, the dissociation constant for the system can be determined. The dissociation constant for the molecule Yttrium-DOTA binding to the antibody 2D12.5 system was determined to be 100nM. Results will also be presented from our measurements of Bovine Serum Albumin (BSA) binding to anti-BSA.

  5. Diffuse Reflectance Fourier Transform Infrared Spectroscopic Study of Chemical Bonding and Hydrothermal Stability of an Amino Silane on Metal Oxide Surfaces.

    DTIC Science & Technology

    1982-12-01

    transmitted to the detector (see fig. 1). The basic principles of this technique were de- veloped by Kubelka - Munk [13]. The sample is placed in a sample...pan and the spectrum is ratioed with a pure KBr spectrum. The unit of absorption is the Kubelka - Munk unit which has the relationship as shown below: p...spectral subtraction, Kubelka - Munk units of components to be subtracteu must be low [16]. The sample may be diluted with KC1 or KBr powder. Some of

  6. Application of Attenuated Total Reflectance-Fourier Transformed Infrared (ATR-FTIR) Spectroscopy To Determine the Chlorogenic Acid Isomer Profile and Antioxidant Capacity of Coffee Beans.

    PubMed

    Liang, Ningjian; Lu, Xiaonan; Hu, Yaxi; Kitts, David D

    2016-01-27

    The chlorogenic acid isomer profile and antioxidant activity of both green and roasted coffee beans are reported herein using ATR-FTIR spectroscopy combined with chemometric analyses. High-performance liquid chromatography (HPLC) quantified different chlorogenic acid isomer contents for reference, whereas ORAC, ABTS, and DPPH were used to determine the antioxidant activity of the same coffee bean extracts. FTIR spectral data and reference data of 42 coffee bean samples were processed to build optimized PLSR models, and 18 samples were used for external validation of constructed PLSR models. In total, six PLSR models were constructed for six chlorogenic acid isomers to predict content, with three PLSR models constructed to forecast the free radical scavenging activities, obtained using different chemical assays. In conclusion, FTIR spectroscopy, coupled with PLSR, serves as a reliable, nondestructive, and rapid analytical method to quantify chlorogenic acids and to assess different free radical-scavenging capacities in coffee beans.

  7. 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.

  8. Fourier-transform infrared spectroscopy for rapid screening and live-cell monitoring: application to nanotoxicology.

    PubMed

    Sundaram, S K; Sacksteder, Colette A; Weber, Thomas J; Riley, Brian J; Addleman, R Shane; Harrer, Bruce J; Peterman, John W

    2013-01-01

    A significant challenge to realize the full potential of nanotechnology for therapeutic and diagnostic applications is to understand and evaluate how live cells interact with an external stimulus, such as a nanosized particle, and the toxicity and broad risk associated with these stimuli. It is difficult to capture the complexity and dynamics of these interactions by following omics-based approaches exclusively, which can be expensive and time-consuming. Attenuated total reflectance-Fourier transform infrared spectroscopy is well suited to provide noninvasive live-cell monitoring of cellular responses to potentially toxic nanosized particles or other stimuli. This alternative approach provides the ability to carry out rapid toxicity screenings and nondisruptive monitoring of live-cell cultures. We review the technical basis of the approach, the instrument configuration and interface with the biological media, the various effects that impact the data, subsequent data analysis and toxicity, and present some preliminary results on live-cell monitoring.

  9. Authentication of canned fish packing oils by means of Fourier transform infrared spectroscopy.

    PubMed

    Dominguez-Vidal, Ana; Pantoja-de la Rosa, Jaime; Cuadros-Rodríguez, Luis; Ayora-Cañada, María José

    2016-01-01

    The authentication of packing oil from commercial canned tuna and other tuna-like fish species was examined by means of attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) and chemometrics. Using partial least squares discriminant analysis (PLS-DA), it was possible to differentiate olive oil from seed oils. Discrimination of olive oil from high-oleic sunflower oil was possible, despite the latter having a degree of unsaturation more similar to olive oil than to sunflower oil. However, in the samples analyzed, sunflower oil could not be differentiated clearly from those labeled with the generic term "vegetable oil". Furthermore, the authentication of extra virgin olive oil, although more difficult, could be achieved using ATR-FTIR spectroscopy. The method could be applied regardless of fish type, without interference from fish lipids.

  10. [Application of wavelet transform to infrared analysis].

    PubMed

    Li, Dan-ting; Zhang, Chang-jiang; Wang, Jin; Cheng, Cun-gui

    2006-11-01

    In the present article the FTIR spectra of the xylems of Smilax glabra Roxb. and its three kinds of counterfeits were obtained by Fourier transform infrared spectroscopy (FTIR) with OMNI-sampler directly, fast and accurately. By adopting wavelet transform analytical method the samples were studied in detail. The results showed that wavelet transform could remove the noises and condense variable, and have the advantages of fast operating speed, high degree of accuracy, and no noise disposal. It will have a good application prospect in infrared spectroscopic analysis.

  11. Mid-Infrared and Near Infrared Calibrations for Nutritional Parameters of Triticale (Triticosecale) and Pea (Pisum sativum)

    USDA-ARS?s Scientific Manuscript database

    Data is lacking about the relative effectiveness of diffuse reflectance Fourier transformed mid-infrared (MidIR) versus near infrared (NIR) spectroscopy for calibration development of forage constituents. The objective of this study was to develop MidIR and NIR calibrations for acid detergent fiber ...

  12. Fourier transform infrared spectrometery: an undergraduate experiment

    NASA Astrophysics Data System (ADS)

    Lerner, L.

    2016-11-01

    Simple apparatus is developed, providing undergraduate students with a solid understanding of Fourier transform (FT) infrared (IR) spectroscopy in a hands on experiment. Apart from its application to measuring the mid-IR spectra of organic molecules, the experiment introduces several techniques with wide applicability in physics, including interferometry, the FT, digital data analysis, and control theory.

  13. Near- and Mid-Infrared Reflectance Spectroscopy for the Quantitative and Qualitative Analysis of Agricultural Products

    USDA-ARS?s Scientific Manuscript database

    For several decades near-infrared diffuse reflectance spectroscopy (NIRS) has been used to determine the composition of a variety of agricultural products. More recently, diffuse reflectance Fourier transform mid-infrared spectroscopy (DRIFTS) has similarly been shown to be able to determine the co...

  14. Authentication of yerba mate according to the country of origin by using Fourier transform infrared (FTIR) associated with chemometrics.

    PubMed

    Marcelo, Marcelo C A; Pozebon, Dirce; Ferrão, Marco F

    2015-01-01

    This study deals with the development of a method for classification of yerba mate (Ilex paraguariensis) using attenuated total-reflectance Fourier transform infrared (ATR-FTIR) and multivariate analysis. Fifty-four brands of yerba mate from southern South America were analysed in order to classify the commercialised yerba mate according to the respective country of yerba mate processing. The yerba mate was ground in a cryogenic mill, and the reflectance was directly measured in the region ranging from 4000 to 650 cm(-1). Different pre-processing algorithms and three methods of multivariate analysis were investigated, including principal component analysis (PCA), partial least square discriminant analysis (PLS-DA) and support vector machine discriminant analysis (SVM-DA). The yerba mate classification was 100% correct when the reflectance spectra were pre-treated (derived at first order, normalised by standard normal variation, smoothed and mean centred) and analysed using the SVM-DA method.

  15. Fourier transform infrared spectroscopy for Mars science

    NASA Astrophysics Data System (ADS)

    Anderson, Mark S.; Andringa, Jason M.; Carlson, Robert W.; Conrad, Pamela; Hartford, Wayne; Shafer, Michael; Soto, Alejandro; Tsapin, Alexandre I.; Dybwad, Jens Peter; Wadsworth, Winthrop; Hand, Kevin

    2005-03-01

    Presented here is a Fourier transform infrared spectrometer (FTIR) for field studies that serves as a prototype for future Mars science applications. Infrared spectroscopy provides chemical information that is relevant to a number of Mars science questions. This includes mineralogical analysis, nitrogen compound recognition, truth testing of remote sensing measurements, and the ability to detect organic compounds. The challenges and scientific opportunities are given for the in situ FTIR analysis of Mars soil and rock samples. Various FTIR sampling techniques are assessed and compared to other analytical instrumentation. The prototype instrument presented is capable of providing field analysis in a Mars analog Antarctic environment. FTIR analysis of endolithic microbial communities in Antarctic rocks and a Mars meteor are given as analytical examples.

  16. Fourier-transform infrared spectroscopy for rapid screening and live-cell monitoring: application to nanotoxicology

    SciTech Connect

    Sundaram, S. K.; Sacksteder, Colette A.; Weber, T. J.; Riley, Brian J.; Addleman, Raymond S.; Harrer, Bruce J.; Peterman, John W.

    2013-01-01

    A significant challenge to realize the full potential of nanotechnology for therapeutic and diagnostic applications is to understand and evaluate how live-cells interact with an external stimulus, e.g., a nanosized particle (NSP), and the toxicity and broad risk associated with these stimuli. NSPs are increasingly used in medicine with largely undetermined hazards in complex cell dynamics and environments. It is difficult to capture the complexity and dynamics of these interactions by following an omics-based approach exclusively, which are expensive and time-consuming. Additionally, this approach needs destructive sampling methods. Live-cell attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectrometry is well suited to provide noninvasive approach to provide rapid screening of cellular responses to potentially toxic NSPs or any stimuli. Herein we review the technical basis of the approach, the instrument configuration and interface with the biological media, and various effects that impact the data, data analysis, and toxicity. Our preliminary results on live-cell monitoring show promise for rapid screening the NSPs.

  17. Ectomycorrhizal identification in environmental samples of tree roots by Fourier-transform infrared (FTIR) spectroscopy

    PubMed Central

    Pena, Rodica; Lang, Christa; Naumann, Annette; Polle, Andrea

    2014-01-01

    Roots of forest trees are associated with various ectomycorrhizal (ECM) fungal species that are involved in nutrient exchange between host plant and the soil compartment. The identification of ECM fungi in small environmental samples is difficult. The present study tested the feasibility of attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy followed by hierarchical cluster analysis (HCA) to discriminate in situ collected ECM fungal species. Root tips colonized by distinct ECM fungal species, i.e., Amanita rubescens, Cenococcum geophilum, Lactarius subdulcis, Russula ochroleuca, and Xerocomus pruinatus were collected in mono-specific beech (Fagus sylvatica) and mixed deciduous forests in different geographic areas to investigate the environmental variability of the ECM FTIR signatures. A clear HCA discrimination was obtained for ECM fungal species independent of individual provenance. Environmental variability neither limited the discrimination between fungal species nor provided sufficient resolution to discern species sub-clusters for different sites. However, the de-convoluted FTIR spectra contained site-related spectral information for fungi with wide nutrient ranges, but not for Lactarius subdulcis, a fungus residing only in the litter layer. Specific markers for distinct ECM were identified in spectral regions associated with carbohydrates (i.e., mannans), lipids, and secondary protein structures. The present results support that FTIR spectroscopy coupled with multivariate analysis is a reliable and fast method to identify ECM fungal species in minute environmental samples. Moreover, our data suggest that the FTIR spectral signatures contain information on physiological and functional traits of ECM fungi. PMID:24904624

  18. Use of attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy in direct, non-destructive, and rapid assessment of developmental cotton fibers grown in planta and in culture

    USDA-ARS?s Scientific Manuscript database

    Cotton fibers are routinely harvested from cotton plants (in planta), and their end-use qualities depend on their development stages. Cotton fibers are also cultured at controlled laboratory environments, so that cotton researchers can investigate many aspects of experimental protocols in cotton bre...

  19. Infrared and colorimetric characterization of discolored kiln-dried hard maple lumber

    Treesearch

    Benjamin E. Dawson-Andoh; Michael Wiemann; Laurent Matuana; John Baumgras

    2004-01-01

    Discoloration of hard maple lumber commonly occurs during kiln-drying. In this study, discolored andnondiscolored kiln-dried hard maple lumber boards were characterized using a colorimetric method and Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy (ATR-FTIR). Colorimetric measurements (L*, a*, b*) were found to be in good agreement with visual...

  20. Fourier-transform imaging of cotton and botanical and field trash mixtures

    USDA-ARS?s Scientific Manuscript database

    Botanical and field cotton trash comingled with cotton lint can greatly reduce the marketability and quality of cotton. Trash can be found comingled with cotton lint during harvesting, ginning, and processing, thus this study is of interest. Attenuated Total Reflectance-Fourier Transform Infrared (A...

  1. Use of Fourier transform infrared spectrometry to characterize composites and polymers

    SciTech Connect

    Lerner, B.D.

    1992-01-01

    Carbon fiber reinforced composites (CFRCs) combine the high tensile strength of carbon fibers with a highly crosslinked polymer matrix. Typically the carbon fibers are in the form of a cloth which is preimpregnated with a mixture of either unreacted monomers or partially reacted oligomers that are polymerized at high temperatures and pressures. For the product to have the desired mechanical properties, the prepreg must undergo the expected crosslinking reaction and this process is susceptible to small changes in the composition of the reactants that can occur on atmospheric exposure. In this dissertation the use of diffuse reflectance Fourier transform infrared (FT-IR) spectrometry as a means of characterizing small compositional changes occurring in epoxy and polyimide prepregs was evaluated. Prepregs were aged under similar conditions of temperature and humidity. Several methods of analyzing the spectra were investigated, ranging from the simple measurement of the ratio of two bands in the spectra to the combined use of Fourier self-deconvolution (FSD) and curve-fitting. Useful data on the epoxy polymers was obtained using each of these techniques, with the most linear plots of the spectral changes with time being obtained using combined FSD and curve-fitting. The development of several different types of step-scanning FT-IR spectrometers is described. Installation of a piezoelectric transducer (PZT) behind the movable mirror of the interferometer allows positional control to an accuracy of [+-]1.5 nm. Three coarse positioning drives, based on a dc motor, an Inchworm PZT drive, and a microstepper motor, were evaluated. Each permitted the desired level of positional accuracy, but none permitted the optical element to be stepped to the next sampling point in less than 0.5 s. The use of Fourier transforms to demodulate the sinusoidal signal from a phase-modulated interferogram was demonstrated.

  2. Gas sensing properties and in situ diffuse reflectance infrared Fourier transform spectroscopy study of trichloroethylene adsorption and reactions on SnO2 films

    NASA Astrophysics Data System (ADS)

    Zhang, Zhenxin; Huang, Kaijin; Yuan, Fangli; Xie, Changsheng

    2014-05-01

    The detection of trichloroethylene has attracted much attention because it has an important effect on human health. The sensitivity of the SnO2 flat-type coplanar gas sensor arrays to 100 ppm trichloroethylene in air was investigated. The adsorption and surface reactions of trichloroethylene were investigated at 100-200 °C by in-situ diffuse reflection Fourier transform infrared spectroscopy (DIRFTS) on SnO2 films. Molecularly adsorbed trichloroethylene, dichloroacetyl chloride (DCAC), phosgene, HCl, CO, H2O, CHCl3, Cl2 and CO2 surface species are formed during trichloroethylene adsorption at 100-200 °C. A possible mechanism of the reaction process is discussed.

  3. The discrimination potential of ultraviolet-visible spectrophotometry, thin layer chromatography, and Fourier transform infrared spectroscopy for the forensic analysis of black and blue ballpoint inks.

    PubMed

    Causin, Valerio; Casamassima, Rosario; Marega, Carla; Maida, Pietro; Schiavone, Sergio; Marigo, Antonio; Villari, Antonino

    2008-11-01

    The knowledge of the discriminating power of analytical techniques used for the differentiation of writing inks can be useful when interpreting results. Ultraviolet-visible (UV-VIS) spectrophotometry, thin layer chromatography (TLC), and diffuse reflectance Fourier transform infrared spectroscopy (FT-IR) were used to examine a population of 21 black and 12 blue ballpoint writing inks. Based on corroborative results of these methods, the discrimination power for UV-VIS, TLC, and FT-IR was determined to be 100% and 98% for the black and blue inks, respectively. Generally, TLC and UV-VIS can be used to differentiate the colorant components (i.e., dyes and some pigments) found in inks. As FT-IR can be utilized to identify some of the noncolorant components, it was determined to be an excellent complementary technique that can be implemented into an analytical scheme for ink analysis.

  4. Fourier Transform Infrared Spectroscopy Part III. Applications.

    ERIC Educational Resources Information Center

    Perkins, W. D.

    1987-01-01

    Discusses the use of the FT-IR spectrometer in analyses that were previously avoided. Examines some of the applications of this spectroscopy with aqueous solutions, circular internal reflection, samples with low transmission, diffuse reflectance, infrared emission, and the infrared microscope. (TW)

  5. Fourier Transform Infrared Spectroscopy Part III. Applications.

    ERIC Educational Resources Information Center

    Perkins, W. D.

    1987-01-01

    Discusses the use of the FT-IR spectrometer in analyses that were previously avoided. Examines some of the applications of this spectroscopy with aqueous solutions, circular internal reflection, samples with low transmission, diffuse reflectance, infrared emission, and the infrared microscope. (TW)

  6. Fourier Transforms Simplified: Computing an Infrared Spectrum from an Interferogram

    ERIC Educational Resources Information Center

    Hanley, Quentin S.

    2012-01-01

    Fourier transforms are used widely in chemistry and allied sciences. Examples include infrared, nuclear magnetic resonance, and mass spectroscopies. A thorough understanding of Fourier methods assists the understanding of microscopy, X-ray diffraction, and diffraction gratings. The theory of Fourier transforms has been presented in this "Journal",…

  7. Fourier Transforms Simplified: Computing an Infrared Spectrum from an Interferogram

    ERIC Educational Resources Information Center

    Hanley, Quentin S.

    2012-01-01

    Fourier transforms are used widely in chemistry and allied sciences. Examples include infrared, nuclear magnetic resonance, and mass spectroscopies. A thorough understanding of Fourier methods assists the understanding of microscopy, X-ray diffraction, and diffraction gratings. The theory of Fourier transforms has been presented in this "Journal",…

  8. Infrared face recognition based on multiwavelet transform and PCA

    NASA Astrophysics Data System (ADS)

    Li, Xiafang; Wang, Jianmin; Xie, Zhihua

    2012-10-01

    To extract the discriminative information from the sparse representation of infrared face, infrared face recognition method combining multiwavelet transform and principal component analysis (PCA) is proposed in this paper. Firstly, the effective information in infrared face is represented by multi-wavelet transformation. Then, to integrate more useful information to infrared face recognition, we assign the corresponding weights to different sub-bands in multi-wavelet domain. Finally, based on the weighted fusion distance, the 1-NN classifier is applied to get final recognition result. The experiment results show that the recognition performance of sparse representation based on multi-wavelet representation outperforms that of method based on usual wavelet representation; and the proposed infrared face method considering the useful information in different sub-bands of multiwavelet has better recognition performance, compared with the method based on approximate sub-band.

  9. Diagnostic segregation of human brain tumours using Fourier-transform infrared and/or Raman spectroscopy coupled with discriminant analysis†

    PubMed Central

    Gajjar, Ketan; Heppenstall, Lara D.; Pang, Weiyi; Ashton, Katherine M.; Trevisan, Júlio; Patel, Imran I.; Llabjani, Valon; Stringfellow, Helen F.; Martin-Hirsch, Pierre L.; Dawson, Timothy; Martin, Francis L.

    2013-01-01

    The most common initial treatment received by patients with a brain tumour is surgical removal of the growth. Precise histopathological diagnosis of brain tumours is to some extent subjective. Furthermore, currently available diagnostic imaging techniques to delineate the excision border during cytoreductive surgery lack the required spatial precision to aid surgeons. We set out to determine whether infrared (IR) and/or Raman spectroscopy combined with multivariate analysis could be applied to discriminate between normal brain tissue and different tumour types (meningioma, glioma and brain metastasis) based on the unique spectral “fingerprints” of their biochemical composition. Formalin-fixed paraffin-embedded tissue blocks of normal brain and different brain tumours were de-waxed, mounted on low-E slides and desiccated before being analyzed using attenuated total reflection Fourier-transform IR (ATR-FTIR) and Raman spectroscopy. ATR-FTIR spectroscopy showed a clear segregation between normal and different tumour subtypes. Discrimination of tumour classes was also apparent with Raman spectroscopy. Further analysis of spectral data revealed changes in brain biochemical structure associated with different tumours. Decreased tentatively-assigned lipid-to-protein ratio was associated with increased tumour progression. Alteration in cholesterol esters-to-phenylalanine ratio was evident in grade IV glioma and metastatic tumours. The current study indicates that IR and/or Raman spectroscopy have the potential to provide a novel diagnostic approach in the accurate diagnosis of brain tumours and have potential for application in intra-operative diagnosis. PMID:24098310

  10. An evaluation of Fourier transforms infrared spectroscopy method for the classification and discrimination of bovine, porcine and fish gelatins.

    PubMed

    Cebi, Nur; Durak, M Zeki; Toker, Omer Said; Sagdic, Osman; Arici, Muhammet

    2016-01-01

    The objective of this research was to develop a rapid spectroscopic technique as an alternative method for the differentiation and authentication of gelatin sources in food products by using attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectra combined with chemometrics. Clear discrimination and classification of all the studied gelatin sources (bovine, porcine, and fish) were achieved by hierarchical cluster and principle component analysis (PCA). Amide-I (1700-1600 cm(-1)) and Amide-II (1565-1520 cm(-1)) spectral bands were used in a chemometric method. Moreover, ATR-FTIR spectral data successfully discriminated pure bovine gelatin from mixture of bovine and porcine gelatins, which is very important for the food industry. The method that we adopted could be beneficial for rapid, simple and economic determination of both gelatin presence and its origin from food products such as yogurt, ice cream, milk dessert or other gelatin containing products such as pharmaceuticals and cosmetics. Copyright © 2015 Elsevier Ltd. All rights reserved.

  11. Diagnostic segregation of human brain tumours using Fourier-transform infrared and/or Raman spectroscopy coupled with discriminant analysis.

    PubMed

    Gajjar, Ketan; Heppenstall, Lara D; Pang, Weiyi; Ashton, Katherine M; Trevisan, Júlio; Patel, Imran I; Llabjani, Valon; Stringfellow, Helen F; Martin-Hirsch, Pierre L; Dawson, Timothy; Martin, Francis L

    2012-09-06

    The most common initial treatment received by patients with a brain tumour is surgical removal of the growth. Precise histopathological diagnosis of brain tumours is to some extent subjective. Furthermore, currently available diagnostic imaging techniques to delineate the excision border during cytoreductive surgery lack the required spatial precision to aid surgeons. We set out to determine whether infrared (IR) and/or Raman spectroscopy combined with multivariate analysis could be applied to discriminate between normal brain tissue and different tumour types (meningioma, glioma and brain metastasis) based on the unique spectral "fingerprints" of their biochemical composition. Formalin-fixed paraffin-embedded tissue blocks of normal brain and different brain tumours were de-waxed, mounted on low-E slides and desiccated before being analyzed using attenuated total reflection Fourier-transform IR (ATR-FTIR) and Raman spectroscopy. ATR-FTIR spectroscopy showed a clear segregation between normal and different tumour subtypes. Discrimination of tumour classes was also apparent with Raman spectroscopy. Further analysis of spectral data revealed changes in brain biochemical structure associated with different tumours. Decreased tentatively-assigned lipid-to-protein ratio was associated with increased tumour progression. Alteration in cholesterol esters-to-phenylalanine ratio was evident in grade IV glioma and metastatic tumours. The current study indicates that IR and/or Raman spectroscopy have the potential to provide a novel diagnostic approach in the accurate diagnosis of brain tumours and have potential for application in intra-operative diagnosis.

  12. Differentiating ``hard'' from ``soft'' woods using Fourier transform infrared and Fourier transform spectroscopy

    NASA Astrophysics Data System (ADS)

    Evans, P. A.

    The Fourier transform Raman and Fourier transform infrared spectra of six soft- and six hardwoods are presented in this paper. In contrast to conventional Raman spectroscope using visible excitation, the use of a near-infrared laser induced far less fluorescence, and this enabled high quality spectra to be obtained. It is shown that it is possible to differentiate between the two types of wood using both techniques, and the reasons for these differences are discussed.

  13. Fourier transform infrared spectroscopy of deuterated proteins

    NASA Astrophysics Data System (ADS)

    Marcano O., A.; Markushin, Y.; Melikechi, N.; Connolly, D.

    2008-08-01

    We report on Fourier transform spectra of deuterated proteins: Bovine Serum Albumin, Leptin, Insulin-like Growth Factor II, monoclonal antibody to ovarian cancer antigen CA125 and Osteopontin. The spectra exhibit changes in the relative amplitude and spectral width of certain peaks. New peaks not present in the non-deuterated sample are also observed. Ways for improving the deuteration of proteins by varying the temperature and dilution time are discussed. We propose the use of deuterated proteins to increase the sensitivity of immunoassays aimed for early diagnostic of diseases most notably cancer.

  14. Fourier Transform Infrared Spectroscopy of Radicals

    NASA Astrophysics Data System (ADS)

    Rohrs, Henry William

    Radicals occur in many areas of chemistry as they are intermediates in reactions. They arise in combustion processes and several atmospheric phenomena and they have been located in interstellar space. In order to elucidate these areas of chemistry it is important to understand radicals. This is no easy task as these species are short -lived. This work focuses on determining the structure and bonding of these species using experimental measurements. Since it is specifically aimed at gas phase radicals, spectroscopy is the tool of choice for probing the radicals. This work developed a general technique for taking the rotation-vibration spectra of jet-cooled radicals. The work was based in the infrared since the desired structural information can be obtained in this region of the spectrum. The jet-cooling simplifies the enormous task of spectral assignment. A BOMEM FTIR was optically coupled to a supersonic expansion of radicals streaming from a homemade silicon carbide pyrolysis nozzle. This nozzle was heated to wall temperatures of 1500 K. A suitable organic precursor was entrained in an inert carrier gas, usually helium. Conditions were adjusted such that this precursor was nearly completely decomposed to produce high number densities of the radical of choice. The gas flows were adjusted such that the time for recombination and other radical destroying reactions were minimized. The first radical species observed was nitric oxide, NO, made from the pyrolysis of alkyl nitrites. Spectra with rotational temperatures from 20 K to 80 K were observed. This proved the viability of the method. It also demonstrated that fluid dynamics modeling and a separate photoionization mass spectrometry experiment would be invaluable aids in maximizing radical concentrations since the best chance of recording the spectra is when the most radicals are present.

  15. Fourier transform infrared - attenuated total reflection for wheat grain

    NASA Astrophysics Data System (ADS)

    Suchowilska, E.; Kandler, W.; Wiwart, M.; Krska, R.

    2012-04-01

    Mid-infrared regions of the spectrum of grain of four Triticum species were analyzed using Fourier transform infrared - attenuated total reflection. Significant variations were noted in the absorbance of all studied taxa over four wavenumber ranges. The principal component analysis supported strong discrimination of the four examined species. The percentage of variation explained by the first two principal component analyses reached 95.04%, including principal components 1-72.16% and 2-22.88%. The applied method supports quick identification of the grains of various hulled species of wheat and it is a useful tool for evaluating the seeds and food products obtained from those cereal species.

  16. Infrared image super-resolution via transformed self-similarity

    NASA Astrophysics Data System (ADS)

    Qi, Wei; Han, Jing; Zhang, Yi; Bai, Lian-fa

    2017-03-01

    Single image super-resolution is of great importance in computer vision. Various methods (e.g. learning methods) have been successfully developed in recent years. Despite the demonstrated success in the natural images, less research focuses on the infrared images. In this paper, we present a transformed self-similarity based super-resolution method without any learning priors, restore high-resolution infrared images from low-resolution ones. We exploit appearance similarity, dense error, and region covariances, and use the detected cues to guide the patch search process. We also add scale cue to consider local scale variations. We then present a compositional framework to simultaneously accommodate the four different cues. Experimental results demonstrate that our method performs better than previous methods, restores pleasant results, and high evaluate scores further show the effectiveness and robustness of our method for the infrared images.

  17. Fourier transform infrared spectroscopy approach for measurements of photoluminescence and electroluminescence in mid-infrared.

    PubMed

    Zhang, Y G; Gu, Y; Wang, K; Fang, X; Li, A Z; Liu, K H

    2012-05-01

    An improved Fourier transform infrared spectroscopy approach adapting to photoluminescence and electroluminescence measurements in mid-infrared has been developed, in which diode-pumped solid-state excitation lasers were adopted for photoluminescence excitation. In this approach, three different Fourier transform infrared modes of rapid scan, double modulation, and step scan were software switchable without changing the hardware or connections. The advantages and limitations of each mode were analyzed in detail. Using this approach a group of III-V and II-VI samples from near-infrared extending to mid-infrared with photoluminescence intensities in a wider range have been characterized at room temperature to demonstrate the validity and overall performances of the system. The weaker electroluminescence of quantum cascade lasers in mid-infrared band was also surveyed at different resolutions. Results show that for samples with relatively strong photoluminescence or electroluminescence out off the background, rapid scan mode is the most preferable. For weaker photoluminescence or electroluminescence overlapped with background, double modulation is the most effective mode. To get a better signal noise ratio when weaker photoluminescence or electroluminescence signal has been observed in double modulation mode, switching to step scan mode should be an advisable option despite the long data acquiring time and limited resolution.

  18. Fast infrared maritime target detection: Binarization via histogram curve transformation

    NASA Astrophysics Data System (ADS)

    Wang, Bin; Dong, Lili; Zhao, Ming; Xu, Wenhai

    2017-06-01

    To improve the accuracy and efficiency of infrared maritime target detection under different environmental conditions and for different kinds of targets, we proposed a novel self-adaptive binarization algorithm which is based on the histogram curve transformation. The main contribution was a rapid and robust method for detecting infrared maritime targets that have positive local contrasts. This method has low computational complexity and high detection accuracy under a variety of conditions and enhances the accuracy and speed of single-frame detection for infrared maritime distressed targets. The proposed histogram rightwards cyclic shift binarization (HRCSB) first transforms the histogram curve (HC) according to a self-adaptive gray level transformation equation. Then, the background subtraction based on Gaussian filtering can be used to generate an enhanced image. Finally, the final HC can be extracted from this enhanced image. After a cyclic shift of the final HC, the average gray level of the shifted HC can reveal an effective threshold for detecting targets from the enhanced image. Experimental results show that, compared with four existing algorithms, the proposed HRCSB can successfully detect targets under a variety of conditions while keeping a low false alarm rate and a low computational complexity. Thus, the proposed HRCSB algorithm has potential for excellent applicability.

  19. Analysis of Counterfeit Coated Tablets and Multi-Layer Packaging Materials Using Infrared Microspectroscopic Imaging.

    PubMed

    Winner, Taryn L; Lanzarotta, Adam; Sommer, André J

    2016-06-01

    An effective method for detecting and characterizing counterfeit finished dosage forms and packaging materials is described in this study. Using attenuated total internal reflection Fourier transform infrared spectroscopic imaging, suspect tablet coating and core formulations as well as multi-layered foil safety seals, bottle labels, and cigarette tear tapes were analyzed and compared directly with those of a stored authentic product. The approach was effective for obtaining molecular information from structures as small as 6 μm.

  20. Fourier transform infrared spectroscopic analysis of cell differentiation

    NASA Astrophysics Data System (ADS)

    Ishii, Katsunori; Kimura, Akinori; Kushibiki, Toshihiro; Awazu, Kunio

    2007-02-01

    Stem cells and its differentiations have got a lot of attentions in regenerative medicine. The process of differentiations, the formation of tissues, has become better understood by the study using a lot of cell types progressively. These studies of cells and tissue dynamics at molecular levels are carried out through various approaches like histochemical methods, application of molecular biology and immunology. However, in case of using regenerative sources (cells, tissues and biomaterials etc.) clinically, they are measured and quality-controlled by non-invasive methods from the view point of safety. Recently, the use of Fourier Transform Infrared spectroscopy (FT-IR) has been used to monitor biochemical changes in cells, and has gained considerable importance. The objective of this study is to establish the infrared spectroscopy of cell differentiation as a quality control of cell sources for regenerative medicine. In the present study, as a basic study, we examined the adipose differentiation kinetics of preadipocyte (3T3-L1) and the osteoblast differentiation kinetics of bone marrow mesenchymal stem cells (Kusa-A1) to analyze the infrared absorption spectra. As a result, we achieved to analyze the adipose differentiation kinetics using the infrared absorption peak at 1739 cm-1 derived from ester bonds of triglyceride and osteoblast differentiation kinetics using the infrared absorption peak at 1030 cm-1 derived from phosphate groups of calcium phosphate.

  1. Fourier transform infrared spectroscopy for molecular analysis of microbial cells.

    PubMed

    Ojeda, Jesús J; Dittrich, Maria

    2012-01-01

    A rapid and inexpensive method to characterise chemical cell properties and identify the functional groups present in the cell wall is Fourier transform infrared spectroscopy (FTIR). Infrared spectroscopy is a well-established technique to identify functional groups in organic molecules based on their vibration modes at different infrared wave numbers. The presence or absence of functional groups, their protonation states, or any changes due to new interactions can be monitored by analysing the position and intensity of the different infrared absorption bands. Additionally, infrared spectroscopy is non-destructive and can be used to monitor the chemistry of living cells. Despite the complexity of the spectra, the elucidation of functional groups on Gram-negative and Gram-positive bacteria has been already well documented in the literature. Recent advances in detector sensitivity have allowed the use of micro-FTIR spectroscopy as an important analytical tool to analyse biofilm samples without the need of previous treatment. Using FTIR spectroscopy, the infrared bands corresponding to proteins, lipids, polysaccharides, polyphosphate groups, and other carbohydrate functional groups on the bacterial cells can now be identified and compared along different conditions. Despite some differences in FTIR spectra among bacterial strains, experimental conditions, or changes in microbiological parameters, the IR absorption bands between approximately 4,000 and 400 cm(-1) are mainly due to fundamental vibrational modes and can often be assigned to the same particular functional groups. In this chapter, an overview covering the different sample preparation protocols for infrared analysis of bacterial cells is given, alongside the basic principles of the technique, the procedures for calculating vibrational frequencies based on simple harmonic motion, and the advantages and disadvantages of FTIR spectroscopy for the analysis of microorganisms.

  2. [The applications for Fourier transform infrared spectrum analysis technique in preventive medicine field].

    PubMed

    Yang, Jiao-lan; Luo, Tian

    2002-08-01

    This paper expatriated the applications for Fourier transform infrared spectrum analysis technique in preventive medicine field from four aspects of environmental pollution, life science, and the latest infrared analysis methods and near infrared analysis technique. In the environmental pollution field, it mainly described the advantages, the limitations and the solutions of the combined applications for gas chromatograph and Fourier transform infrared spectrum. In the life science field, it described the application for Fourier transform infrared spectrum analysis technique on protein secondary structure, membrane protein, phospholipid, nucleic acid, cell, tissue. In addition, it also introduced a few latest infrared analysis methods and the applications for near infrared spectrum analysis technique in food, cosmetic, drug.

  3. [Biological Process Oriented Online Fourier Transform Infrared Spectrometer].

    PubMed

    Xie, Fei; Wu, Qiong-shui; Zeng, Li-bo

    2015-08-01

    An online Fourier Transform Infrared Spectrometer and an ATR (Attenuated Total Reflection) probe, specifically at the application of real time measurement of the reaction substrate concentration in biological processes, were designed. (1) The spectrometer combined the theories of double cube-corner reflectors and flat mirror, which created a kind of high performance interferometer system. The light path folding way was utilized to makes the interferometer compact structure. Adopting double cube-corner reflectors, greatly reduces the influence of factors in the process of moving mirror movement such as rotation, tilt, etc. The parallelogram oscillation flexible support device was utilized to support the moving mirror moves. It cancelled the friction and vibration during mirror moving, and ensures the smooth operation. The ZnSe splitter significantly improved the hardware reliability in high moisture environment. The method of 60° entrance to light splitter improves the luminous flux. (2) An ATR in situ measuring probe with simple structure, large-flux, economical and practical character was designed in this article. The transmission of incident light and the light output utilized the infrared pipe with large diameter and innerplanted-high plating membrane, which conducted for the infrared transmission media of ATR probe. It greatly reduced the energy loss of infrared light after multiple reflection on the inner wall of the light pipe. Therefore, the ATR probe obtained high flux, improved the signal strength, which make the signal detected easily. Finally, the high sensitivity of MCT (Mercury Cadmium Telluride) detector was utilized to realize infrared interference signal collection, and improved the data quality of detection. The test results showed that the system yields the advantages of perfect moisture-proof performance, luminous flux, online measurement, etc. The designed online Fourier infrared spectrometer can real-time measured common reactant substrates

  4. Infrared and visible image fusion with spectral graph wavelet transform.

    PubMed

    Yan, Xiang; Qin, Hanlin; Li, Jia; Zhou, Huixin; Zong, Jing-guo

    2015-09-01

    Infrared and visible image fusion technique is a popular topic in image analysis because it can integrate complementary information and obtain reliable and accurate description of scenes. Multiscale transform theory as a signal representation method is widely used in image fusion. In this paper, a novel infrared and visible image fusion method is proposed based on spectral graph wavelet transform (SGWT) and bilateral filter. The main novelty of this study is that SGWT is used for image fusion. On the one hand, source images are decomposed by SGWT in its transform domain. The proposed approach not only effectively preserves the details of different source images, but also excellently represents the irregular areas of the source images. On the other hand, a novel weighted average method based on bilateral filter is proposed to fuse low- and high-frequency subbands by taking advantage of spatial consistency of natural images. Experimental results demonstrate that the proposed method outperforms seven recently proposed image fusion methods in terms of both visual effect and objective evaluation metrics.

  5. [Identification of gastrodia elata blume by Fourier transform infrared spectroscopy].

    PubMed

    Liu, Gang; Dong, Qin; Yu, Fan; Liu, Jian-hong; Sun, Shi-zhong

    2004-03-01

    In this paper, a method of rapid and undamaged identification of wild and cultivated Gastrodia elata Blume, and one of its fakes by Fourier transform infrared spectroscopy (FTIR) is reported. The results show that Gastrodia elata Blume and its fake have different characteristic infrared spectra, by which Gastrodia elata Blume can be identified from its fake. Wild winter, wild spring, and cultivated Gastrodia elata Blume can be discriminated by FTIR, according to the differences of their spectral peaks and absorbance ratios. By the differences of absorbance ratios of several peaks, different grade of Gastrodia elata Blume may be classified. FTIR has proved to be a rapid, simple and nondestructive method for the identification of Gastrodia elata Blume.

  6. Infrared telephoto lenses design for joint transform correlator

    NASA Astrophysics Data System (ADS)

    Chen, Yu; Huo, Furong; Zheng, Liqin

    2014-11-01

    Joint transform correlator (JTC) is quite useful for pattern recognition in many fields, which can realize automatic real-time recognition of target in cluttered background with high precision. For military application, JTC can also be applied for thermo target recognition especially at night. To make JTC recognize thermo targets, an infrared telephoto lens is designed in this paper. Long focal length and short tube length are required for this usage. So the structure of a positive lens group and a negative lens group are adopted. Besides, the effective focal length and relative aperture should be large enough to ensure the distant targets can be detected with adequate illumination. In this paper, the working waveband of adopted infrared CCD detector is 8-12μm. According to Nyquist law, the characteristic frequency of the system is 14lp/mm. The optional materials are very few for infrared optical systems, in which only several kinds of materials such as Germanium, ZnSe, ZnS are commonly used. Various aberrations are not easy to be corrected. So it is very difficult to design a good infrared optical system. Besides, doublet or triplet should be avoided to be used in infrared optical system considering possible cracking for different thermal expansion coefficients of different infrared materials. The original configuration is composed of three lenses. After optimization, the image quality can get limit diffraction. The root mean square (RMS) radii of three fields are 6.754μm, 7.301μm and 12.158μm respectively. They are all less than the Airy spot diameter 48.8μm. Wavefront aberration at 0.707 field of view (FOV) is only 0.1wavelength. After adjusting the radius to surface templates, setting tolerances and giving element drawings, this system has been fabricated successfully. Optical experimental results of infrared target recognition using JTC are given in this paper. The correlation peaks can be detected and located easily, which confirms the good image quality

  7. A high-resolution Fourier-transform infrared spectrometer.

    NASA Technical Reports Server (NTRS)

    Johnson, H. L.; Forbes, F. F.; Thompson, R. I.; Steinmetz , D. L.; Harris, O.

    1973-01-01

    We have developed a Fourier-transform infrared spectrometer having a resolution of 0.5/cm over the range of wavelength from 1 to 5.5 microns. It has been used to observe the sun over this wavelength range from a Lear Jet flying at an altitude of 14 km, and to observe a number of stars from the ground, using the 229-cm telescope of the Steward Observatory and the 152-cm aluminum-mirror telescope at the Observatorio Astronomico Nacional in the Sierra de San Pedro Martir, Baja California, Mexico. The solar spectrum is given here, while the ground-based spectra are being published separately.

  8. Hyperspectral infrared nanoimaging of organic samples based on Fourier transform infrared nanospectroscopy.

    PubMed

    Amenabar, Iban; Poly, Simon; Goikoetxea, Monika; Nuansing, Wiwat; Lasch, Peter; Hillenbrand, Rainer

    2017-02-15

    Infrared nanospectroscopy enables novel possibilities for chemical and structural analysis of nanocomposites, biomaterials or optoelectronic devices. Here we introduce hyperspectral infrared nanoimaging based on Fourier transform infrared nanospectroscopy with a tunable bandwidth-limited laser continuum. We describe the technical implementations and present hyperspectral infrared near-field images of about 5,000 pixel, each one covering the spectral range from 1,000 to 1,900 cm(-1). To verify the technique and to demonstrate its application potential, we imaged a three-component polymer blend and a melanin granule in a human hair cross-section, and demonstrate that multivariate data analysis can be applied for extracting spatially resolved chemical information. Particularly, we demonstrate that distribution and chemical interaction between the polymer components can be mapped with a spatial resolution of about 30 nm. We foresee wide application potential of hyperspectral infrared nanoimaging for valuable chemical materials characterization and quality control in various fields ranging from materials sciences to biomedicine.

  9. Hyperspectral infrared nanoimaging of organic samples based on Fourier transform infrared nanospectroscopy

    NASA Astrophysics Data System (ADS)

    Amenabar, Iban; Poly, Simon; Goikoetxea, Monika; Nuansing, Wiwat; Lasch, Peter; Hillenbrand, Rainer

    2017-02-01

    Infrared nanospectroscopy enables novel possibilities for chemical and structural analysis of nanocomposites, biomaterials or optoelectronic devices. Here we introduce hyperspectral infrared nanoimaging based on Fourier transform infrared nanospectroscopy with a tunable bandwidth-limited laser continuum. We describe the technical implementations and present hyperspectral infrared near-field images of about 5,000 pixel, each one covering the spectral range from 1,000 to 1,900 cm-1. To verify the technique and to demonstrate its application potential, we imaged a three-component polymer blend and a melanin granule in a human hair cross-section, and demonstrate that multivariate data analysis can be applied for extracting spatially resolved chemical information. Particularly, we demonstrate that distribution and chemical interaction between the polymer components can be mapped with a spatial resolution of about 30 nm. We foresee wide application potential of hyperspectral infrared nanoimaging for valuable chemical materials characterization and quality control in various fields ranging from materials sciences to biomedicine.

  10. Hyperspectral infrared nanoimaging of organic samples based on Fourier transform infrared nanospectroscopy

    PubMed Central

    Amenabar, Iban; Poly, Simon; Goikoetxea, Monika; Nuansing, Wiwat; Lasch, Peter; Hillenbrand, Rainer

    2017-01-01

    Infrared nanospectroscopy enables novel possibilities for chemical and structural analysis of nanocomposites, biomaterials or optoelectronic devices. Here we introduce hyperspectral infrared nanoimaging based on Fourier transform infrared nanospectroscopy with a tunable bandwidth-limited laser continuum. We describe the technical implementations and present hyperspectral infrared near-field images of about 5,000 pixel, each one covering the spectral range from 1,000 to 1,900 cm−1. To verify the technique and to demonstrate its application potential, we imaged a three-component polymer blend and a melanin granule in a human hair cross-section, and demonstrate that multivariate data analysis can be applied for extracting spatially resolved chemical information. Particularly, we demonstrate that distribution and chemical interaction between the polymer components can be mapped with a spatial resolution of about 30 nm. We foresee wide application potential of hyperspectral infrared nanoimaging for valuable chemical materials characterization and quality control in various fields ranging from materials sciences to biomedicine. PMID:28198384

  11. Homogeneous Nature of Malaysian Marine Fish Epinephelus fuscoguttatus (Perciformes; Serranidae): Evidence Based on Molecular Markers, Morphology and Fourier Transform Infrared Analysis.

    PubMed

    Nurdalila, A'wani Aziz; Bunawan, Hamidun; Kumar, Subbiah Vijay; Rodrigues, Kenneth Francis; Baharum, Syarul Nataqain

    2015-07-02

    Taxonomic confusion exists within the genus Epinephelus due to the lack of morphological specializations and the overwhelming number of species reported in several studies. The homogenous nature of the morphology has created confusion in the Malaysian Marine fish species Epinephelus fuscoguttatus and Epinephelus hexagonatus. In this study, the partial DNA sequence of the 16S gene and mitochondrial nucleotide sequences of two gene regions, Cytochrome Oxidase Subunit I and III were used to investigate the phylogenetic relationship between them. In the phylogenetic trees, E. fuscoguttatus was monophyletic with E. hexagonatus species and morphology examination shows that no significant differences were found in the morphometric features between these two taxa. This suggests that E. fuscoguttatus is not distinguishable from E. hexagonatus species, and that E. fuscoguttatus have been identified to be E. hexagonatus species is likely attributed to differences in environment and ability to camouflage themselves under certain conditions. Interestingly, this finding was also supported by Principal Component Analysis on Attenuated Total Reflectance-Fourier-transform Infrared (ATR-FTIR) data analysis. Molecular, morphological and meristic characteristics were combined with ATR-FTIR analysis used in this study offer new perspectives in fish species identification. To our knowledge, this is the first report of an extensive genetic population study of E. fuscoguttatus in Malaysia and this understanding will play an important role in informing genetic stock-specific strategies for the management and conservation of this highly valued fish.

  12. Fourier Transform Infrared Spectroscopy (FT-IR) and Simple Algorithm Analysis for Rapid and Non-Destructive Assessment of Developmental Cotton Fibers.

    PubMed

    Liu, Yongliang; Kim, Hee-Jin

    2017-06-22

    With cotton fiber growth or maturation, cellulose content in cotton fibers markedly increases. Traditional chemical methods have been developed to determine cellulose content, but it is time-consuming and labor-intensive, mostly owing to the slow hydrolysis process of fiber cellulose components. As one approach, the attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy technique has also been utilized to monitor cotton cellulose formation, by implementing various spectral interpretation strategies of both multivariate principal component analysis (PCA) and 1-, 2- or 3-band/-variable intensity or intensity ratios. The main objective of this study was to compare the correlations between cellulose content determined by chemical analysis and ATR FT-IR spectral indices acquired by the reported procedures, among developmental Texas Marker-1 (TM-1) and immature fiber (im) mutant cotton fibers. It was observed that the R value, CIIR, and the integrated intensity of the 895 cm(-1) band exhibited strong and linear relationships with cellulose content. The results have demonstrated the suitability and utility of ATR FT-IR spectroscopy, combined with a simple algorithm analysis, in assessing cotton fiber cellulose content, maturity, and crystallinity in a manner which is rapid, routine, and non-destructive.

  13. Fourier Transform Infrared Spectroscopy (FT-IR) and Simple Algorithm Analysis for Rapid and Non-Destructive Assessment of Developmental Cotton Fibers

    PubMed Central

    Liu, Yongliang; Kim, Hee-Jin

    2017-01-01

    With cotton fiber growth or maturation, cellulose content in cotton fibers markedly increases. Traditional chemical methods have been developed to determine cellulose content, but it is time-consuming and labor-intensive, mostly owing to the slow hydrolysis process of fiber cellulose components. As one approach, the attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy technique has also been utilized to monitor cotton cellulose formation, by implementing various spectral interpretation strategies of both multivariate principal component analysis (PCA) and 1-, 2- or 3-band/-variable intensity or intensity ratios. The main objective of this study was to compare the correlations between cellulose content determined by chemical analysis and ATR FT-IR spectral indices acquired by the reported procedures, among developmental Texas Marker-1 (TM-1) and immature fiber (im) mutant cotton fibers. It was observed that the R value, CIIR, and the integrated intensity of the 895 cm−1 band exhibited strong and linear relationships with cellulose content. The results have demonstrated the suitability and utility of ATR FT-IR spectroscopy, combined with a simple algorithm analysis, in assessing cotton fiber cellulose content, maturity, and crystallinity in a manner which is rapid, routine, and non-destructive. PMID:28640185

  14. ENVIRONMENTAL ANALYSIS BY AB INITIO QUANTUM MECHANICAL COMPUTATION AND GAS CHROMATOGRAPHY/FOURIER TRANSFORM INFRARED SPECTROMETRY.

    EPA Science Inventory

    Computational chemistry, in conjunction with gas chromatography/mass spectrometry/Fourier transform infrared spectrometry (GC/MS/FT-IR), was used to tentatively identify seven tetrachlorobutadiene (TCBD) isomers detected in an environmental sample. Computation of the TCBD infrare...

  15. QUANTITATIVE FOURIER TRANSFORM INFRARED SPECTROSCOPIC INVESTIGATION OF HUMIC SUBSTANCE FUNCTIONAL GROUP COMPOSITION

    EPA Science Inventory

    Infrared (IR) spectroscopy has been widely used for the structural investigation of humic substances. Although Fourier Transform Infrared (FTIR) instrumentation has been available for sometime, relatively little work with these instruments has been reported for humic substances,...

  16. ENVIRONMENTAL ANALYSIS BY AB INITIO QUANTUM MECHANICAL COMPUTATION AND GAS CHROMATOGRAPHY/FOURIER TRANSFORM INFRARED SPECTROMETRY.

    EPA Science Inventory

    Computational chemistry, in conjunction with gas chromatography/mass spectrometry/Fourier transform infrared spectrometry (GC/MS/FT-IR), was used to tentatively identify seven tetrachlorobutadiene (TCBD) isomers detected in an environmental sample. Computation of the TCBD infrare...

  17. QUANTITATIVE FOURIER TRANSFORM INFRARED SPECTROSCOPIC INVESTIGATION OF HUMIC SUBSTANCE FUNCTIONAL GROUP COMPOSITION

    EPA Science Inventory

    Infrared (IR) spectroscopy has been widely used for the structural investigation of humic substances. Although Fourier Transform Infrared (FTIR) instrumentation has been available for sometime, relatively little work with these instruments has been reported for humic substances,...

  18. Identification of Amanita mushrooms by fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhao, Dezhang; Liu, Gang; Song, Dingshan; Liu, Jian-hong; Zhou, Yilan; Ou, Jiaming; Sun, Shizhong

    2006-09-01

    Amanita is one of cosmopolitan genera of basidiomycetes. This genus contains some of the most poisonous toadstools, as well as several species of the most favorite edible mushrooms. In this paper, Fourier transform infrared spectroscopy was used for obtaining vibrational spectra of the fruiting bodies of wild growing Amanita mushrooms. The results show that the mushrooms exhibit characteristic spectra, whose strong absorption bands appear at about 1655, 1076, and 1040 cm -1. The vibrational spectra indicate that the main compositions of the Amanita mushrooms are proteins and polysaccharides. The observed spectral differences might be used to discriminate different species of Amanita. It is showed that FTIR spectroscopic method is a valuable tool for rapid and nondestructive identification of Amanita mushrooms.

  19. A rheumatoid arthritis study by Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Carvalho, Carolina S.; Silva, Ana Carla A.; Santos, Tatiano J. P. S.; Martin, Airton A.; dos Santos Fernandes, Ana Célia; Andrade, Luís E.; Raniero, Leandro

    2012-01-01

    Rheumatoid arthritis is a systemic inflammatory disease of unknown causes and a new methods to identify it in early stages are needed. The main purpose of this work is the biochemical differentiation of sera between normal and RA patients, through the establishment of a statistical method that can be appropriately used for serological analysis. The human sera from 39 healthy donors and 39 rheumatics donors were collected and analyzed by Fourier Transform Infrared Spectroscopy. The results show significant spectral variations with p<0.05 in regions corresponding to protein, lipids and immunoglobulins. The technique of latex particles, coated with human IgG and monoclonal anti-CRP by indirect agglutination known as FR and CRP, was performed to confirm possible false-negative results within the groups, facilitating the statistical interpretation and validation of the technique.

  20. Process control using fiber optics and Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Kemsley, E. K.; Wilson, Reginald H.

    1992-03-01

    A process control system has been constructed using optical fibers interfaced to a Fourier transform infrared (FT-IR) spectrometer, to achieve remote spectroscopic analysis of food samples during processing. The multichannel interface accommodates six fibers, allowing the sequential observation of up to six samples. Novel fiber-optic sampling cells have been constructed, including transmission and attenuated total reflectance (ATR) designs. Different fiber types have been evaluated; in particular, plastic clad silica (PCS) and zirconium fluoride fibers. Processes investigated have included the dilution of fruit juice concentrate, and the addition of alcohol to fruit syrup. Suitable algorithms have been written which use the results of spectroscopic measurements to control and monitor the course of each process, by actuating devices such as valves and switches.

  1. Gas emission analysis based on Fourier transformed infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Shu, Xiaowen; Zhang, Xiaofu; Lian, Xu; Jin, Hui

    2014-12-01

    Solar occultation flux (SOF), a new optical technology to detect the gas based on the traditional Fourier transformed infrared spectroscopy (FTIR) developed quickly recently. In this paper, the system and the data analysis is investigated. First a multilayer transmission model of solar radiation is simulated. Then the retrieval process is illustrated. In the proceeding of the data analysis, the Levenberg-Marquardt non-linear square fitting is used to obtain the gas column concentration and the related emission ratio. After the theory certification, the built up system is conducted in a fertilizer plant in Hefei city .The results show SOF is available in the practice and the retrieved gas column concentration can give important information about the pollution emission and dispersion

  2. Fourier transform infrared Hadamard tomography of sooting flames

    NASA Astrophysics Data System (ADS)

    Bates, Stephen C.; Carangelo, Robert; Knight, Kim; Serio, Michael

    1993-05-01

    An experimental technique is described that combines tomography, Hadamard signal encodement, and a patented Fourier transform infrared (FT-IR) emission/transmission (E/T) technique to perform simultaneous spatially resolved gas species and soot measurements during combustion. Tomographic analysis of line-of-sight FT-IR data allows spatially resolved measurements to be made. Hadamard encodement of the tomographic sections increases the overall signal throughput, improving the signal to noise (S/N) ratio for each measurement. The Hadamard technique leads to a major simplification in the tomographic apparatus in that the scanning apparatus that would normally be required is eliminated, and focusing of the infrared light is much easier. An experiment demonstrating Hadamard data processing as applied to FT-IR tomography is described. Deconvolution of the encoded data is shown to be accurate and gives the predicted improvement in S/N ratio. The FT-IR Hadamard tomography is performed to measure soot in a fuel-rich diffusion flame. Spatially resolved concentration measurements agree well with previous data, and clearly show striking three-dimensional features that could not normally be measured by simple line-of-sight techniques.

  3. Cryogenic Fourier transform infrared spectrometer from 4 to 20 micrometers

    NASA Astrophysics Data System (ADS)

    Kaplan, Simon G.; Woods, Solomon I.; Jung, Timothy M.; Carter, Adriaan C.

    2010-07-01

    We describe the design and performance of a cryogenic Fourier transform spectrometer (Cryo-FTS) operating at a temperature of approximately 15 K. The instrument is based on a porch-swing scanning mirror design with active alignment stabilization using a fiber-optic coupled diode laser and voice-coil actuator mechanism. It has a KBr beamsplitter and has been integrated into an infrared radiometer containing a calibrated Si:As blocked impurity band (BIB) detector. Due to its low operating temperature, the spectrometer exhibits very small thermal background signal and low drift. Data from tests of basic spectrometer function, such as modulation efficiency, scan jitter, spectral range, and spectral resolution are presented. We also present results from measurements of faint point-like sources in a low background environment, including background, signal offset and gain, and spectral noise equivalent power, and discuss the possible use of the instrument for spectral characterization of ground-based infrared astronomy calibration sources. The Cryo-FTS is presently limited to wavelengths below 25 micrometers but can be in principle extended to longer wavelengths with changes in beamsplitter and detector.

  4. Fourier transform infrared phase shift cavity ring down spectrometer

    NASA Astrophysics Data System (ADS)

    Schundler, Elizabeth; Mansur, David J.; Vaillancourt, Robert; Benedict-Gill, Ryan; Newbry, Scott P.; Engel, James R.; Dupuis, Julia Rentz

    2014-05-01

    OPTRA has developed a Fourier transform infrared phase shift cavity ring down spectrometer (FTIR-PS-CRDS) system under a U.S. EPA SBIR contract. This system uses the inherent wavelength-dependent modulation imposed by the FTIR on a broadband thermal source for the phase shift measurement. This spectrally-dependent phase shift is proportional to the spectrally-dependent ring down time. The spectral dependence of both of these values is introduced by the losses of the cavity including those due to the molecular absorption of the sample. OPTRA's approach allows broadband detection of chemicals across the feature-rich fingerprint region of the long-wave infrared. This represents a broadband and spectral range enhancement to conventional CRDS which is typically done at a single wavelength in the near IR; at the same time the approach is a sensitivity enhancement to traditional FTIR, owing to the long effective path of the resonant cavity. In previous papers1,2, OPTRA has presented a breadboard system aimed at demonstrating the feasibility of the approach and a prototype design implementing performance enhancements based on the results of breadboard testing. In this final paper in the series, we will present test results illustrating the realized performance of the fully assembled and integrated breadboard, thereby demonstrating the utility of the approach.

  5. Fourier transform infrared quantification of sugars in pretreated biomass liquors.

    PubMed

    Tucker, M P; Mitri, R K; Eddy, F P; Nguyen, Q A; Gedvilas, L M; Webb, J D

    2000-01-01

    The process of converting renewable lignocellulosic biomass to ethanol requires a number of steps, and pretreatment is one of the most important. Pretreatment usually involves a hydrolysis of the easily hydrolyzed hemi-cellulosic component of biomass using some form of thermal/chemical/mechanical action that results in a product that can be further hydrolyzed by cellulase enzymes (the cellulosic portion). The sugars produced can then be fermented to ethanol by fermentative microorganisms. If the pretreatment step is not severe enough, the resultant residue is not as easily hydrolyzed by the cellulase enzyme. More severe pretreatment conditions result in the production of degradation products that are toxic to the fermentative microorganism. In this article, we report the quantitative analysis of glucose, mannose, xylose, and acetic acid using Fourier transform infrared (FTIR) spectroscopy on liquors from dilute-acid-pretreated soft-wood and hard-wood slurries. Comparison of FTIR and high-performance liquid chromatography quantitative analyses of these liquors are reported. Recent developments in infrared probe technology has enabled the rapid quantification of these sugars by FTIR spectroscopy in the batch reactor during optimization of the pretreatment conditions, or interfaced to the computer controlling a continuous reactor for on-line monitoring and control.

  6. Fourier Transform Infrared Imaging and Infrared Fiber Optic Probe Spectroscopy Identify Collagen Type in Connective Tissues

    PubMed Central

    Hanifi, Arash; McCarthy, Helen; Roberts, Sally; Pleshko, Nancy

    2013-01-01

    Hyaline cartilage and mechanically inferior fibrocartilage consisting of mixed collagen types are frequently found together in repairing articular cartilage. The present study seeks to develop methodology to identify collagen type and other tissue components using Fourier transform infrared (FTIR) spectral evaluation of matrix composition in combination with multivariate analyses. FTIR spectra of the primary molecular components of repair cartilage, types I and II collagen, and aggrecan, were used to develop multivariate spectral models for discrimination of the matrix components of the tissues of interest. Infrared imaging data were collected from bovine bone, tendon, normal cartilage, meniscus and human repair cartilage tissues, and composition predicted using partial least squares analyses. Histology and immunohistochemistry results were used as standards for validation. Infrared fiber optic probe spectral data were also obtained from meniscus (a tissue with mixed collagen types) to evaluate the potential of this method for identification of collagen type in a minimally-invasive clinical application. Concentration profiles of the tissue components obtained from multivariate analysis were in excellent agreement with histology and immunohistochemistry results. Bone and tendon showed a uniform distribution of predominantly type I collagen through the tissue. Normal cartilage showed a distribution of type II collagen and proteoglycan similar to the known composition, while in repair cartilage, the spectral distribution of both types I and II collagen were similar to that observed via immunohistochemistry. Using the probe, the outer and inner regions of the meniscus were shown to be primarily composed of type I and II collagen, respectively, in accordance with immunohistochemistry data. In summary, multivariate analysis of infrared spectra can indeed be used to differentiate collagen type I and type II, even in the presence of proteoglycan, in connective tissues

  7. Libyan Desert Glass: New field and Fourier transform infrared data

    NASA Astrophysics Data System (ADS)

    Fröhlich, F.; Poupeau, G.; Badou, A.; Le Bourdonnec, F. X.; Sacquin, Y.; Dubernet, S.; Bardintzeff, J. M.; Véran, M.; Smith, D. C.; Diemer, E.

    2013-12-01

    Results are presented of new geological observations and laboratory analyses on Libyan Desert Glass (LDG), a unique kind of impact glass found in Egypt, probably 28.5-29.4 million years in age. A new LDG occurrence has been discovered some 50 km southward of the main LDG occurrences in the Great Sand Sea. From Fourier transform infrared (FTIR) analysis, the molecular structure of LDG is refined and significant differences are shown between LDG specimens and other pure silica glasses (fulgurite, industrial fused quartz, and amorphous biogenic silica) that are related to differences in their structures. The slight variations observed here for the mean Si-O-Si angle between the different glasses are attributed to their thermal histories. With regard to the other glasses analyzed, the LDG infrared spectral parameters point to a higher ratio of discontinuities and defects in the tetrahedral (SiO4) network. The quantitative mineralogical constitutions of sandstones and quartzites from the LDG geological setting were analyzed by FTIR. Cretaceous sandstones have a specific composition (about 90 wt% quartz, 10% dickite), clearly different from the Paleozoic ones (about 90 wt% quartz, but ≥7% kaolinite). It is shown that the reddish silts bearing the LDG are constituted mainly of microquartz enriched with dickite, whose particle size distribution is characteristic of fluvio-lacustrine deposits, probably Oligocene to Miocene in age. The target rocks, most probably quartz sand, resulted from the weathering (loss of the cementing microquartz) of the Cretaceous sandstones from the Gilf Khebir Plateau with deposition in a high-energy environment.

  8. Fourier Transform Infrared and Resonance Raman Spectroscopic Studies of Bacteriorhodopsin.

    NASA Astrophysics Data System (ADS)

    Earnest, Thomas Nixon

    Fourier transform infrared and resonance Raman spectroscopy were used to investigate the structure and function of the light-activated, transmembrane proton pump, bacteriorhodopsin, from the purple membrane of Halobacterium halobium. Bacteriorhodopsin (bR) is a 27,000 dalton integral membrane protein consisting of 248 amino acids with a retinylidene chromophore. Absorption of a photon leads to the translocation of one or two protons from the inside of the cell to the outside. Resonance Raman spectroscopy allows for the study of the configuration of retinal in bR and its photointermediates by the selective enhancement of vibrational modes of the chromophore. This technique was used to determine that the chromophore is attached to lysine-216 in both the bR _{570} and the M _{412} intermediates. In bR with tyrosine-64 selectively nitrated or aminated, the chromophore appears to have the same configuration in that bR _{570} (all- trans) and M _{412} (13- cis) states as it does in unmodified bR. Polarized Fourier transform infrared spectroscopy (FTIR) permits the study of the direction of transition dipole moments arising from molecular vibrations of the protein and the retinal chromophore. The orientation of alpha helical and beta sheet components was determined for bR with the average helical tilt found to lie mostly parallel to the membrane normal. The beta sheet structures also exhibit an IR linear dichroism for the amide I and amide II bands which suggest that the peptide backbone is mostly perpendicular to the membrane plane although it is difficult to determine whether the bands originate from sheet or turn components. The orientation of secondary structure components of the C-1 (residues 72-248) and C-2 (residues 1-71) fragments were also investigated to determine the structure of these putative membrane protein folding intermediates. Polarized, low temperature FTIR -difference spectroscopy was then used to investigate the structure of bR as it undergoes

  9. Fourier domain target transformation analysis in the thermal infrared

    NASA Technical Reports Server (NTRS)

    Anderson, D. L.

    1993-01-01

    Remote sensing uses of principal component analysis (PCA) of multispectral images include band selection and optimal color selection for display of information content. PCA has also been used for quantitative determination of mineral types and abundances given end member spectra. The preliminary results of the investigation of target transformation PCA (TTPCA) in the fourier domain to both identify end member spectra in an unknown spectrum, and to then calculate the relative concentrations of these selected end members are presented. Identification of endmember spectra in an unknown sample has previously been performed through bandmatching, expert systems, and binary classifiers. Both bandmatching and expert system techniques require the analyst to select bands or combinations of bands unique to each endmember. Thermal infrared mineral spectra have broad spectral features which vary subtly with composition. This makes identification of unique features difficult. Alternatively, whole spectra can be used in the classification process, in which case there is not need for an expert to identify unique spectra. Use of binary classifiers on whole spectra to identify endmember components has met with some success. These techniques can be used, along with a least squares fit approach on the endmembers identified, to derive compositional information. An alternative to the approach outlined above usese target transformation in conjunction with PCA to both identify and quantify the composition of unknown spectra. Preprocessing of the library and unknown spectra into the fourier domain, and using only a specific number of the components, allows for significant data volume reduction while maintaining a linear relationship in a Beer's Law sense. The approach taken here is to iteratively calculate concentrations, reducing the number of endmember components until only non-negative concentrations remain.

  10. Fourier domain target transformation analysis in the thermal infrared

    NASA Technical Reports Server (NTRS)

    Anderson, D. L.

    1993-01-01

    Remote sensing uses of principal component analysis (PCA) of multispectral images include band selection and optimal color selection for display of information content. PCA has also been used for quantitative determination of mineral types and abundances given end member spectra. The preliminary results of the investigation of target transformation PCA (TTPCA) in the fourier domain to both identify end member spectra in an unknown spectrum, and to then calculate the relative concentrations of these selected end members are presented. Identification of endmember spectra in an unknown sample has previously been performed through bandmatching, expert systems, and binary classifiers. Both bandmatching and expert system techniques require the analyst to select bands or combinations of bands unique to each endmember. Thermal infrared mineral spectra have broad spectral features which vary subtly with composition. This makes identification of unique features difficult. Alternatively, whole spectra can be used in the classification process, in which case there is not need for an expert to identify unique spectra. Use of binary classifiers on whole spectra to identify endmember components has met with some success. These techniques can be used, along with a least squares fit approach on the endmembers identified, to derive compositional information. An alternative to the approach outlined above usese target transformation in conjunction with PCA to both identify and quantify the composition of unknown spectra. Preprocessing of the library and unknown spectra into the fourier domain, and using only a specific number of the components, allows for significant data volume reduction while maintaining a linear relationship in a Beer's Law sense. The approach taken here is to iteratively calculate concentrations, reducing the number of endmember components until only non-negative concentrations remain.

  11. Variable Temperature Infrared Spectroscopy Investigations of Benzoic Acid Desorption from Sodium and Calcium Montmorillonite Clays.

    PubMed

    Nickels, Tara M; Ingram, Audrey L; Maraoulaite, Dalia K; White, Robert L

    2015-12-01

    Processes involved in thermal desorption of benzoic acid from sodium and calcium montmorillonite clays are investigated by using variable temperature diffuse reflection Fourier transform infrared spectroscopy (DRIFTS). By monitoring the temperature dependence of infrared absorbance bands while heating samples, subtle changes in molecular vibrations are detected and employed to characterize specific benzoic acid adsorption sites. Abrupt changes in benzoic acid adsorption site properties occur for both clay samples at about 125 °C. Difference spectra absorbance band frequency variations indicate that adsorbed benzoic acid interacts with interlayer cations through water bridges and that these interactions can be disrupted by the presence of organic anions, in particular, benzoate.

  12. Fourier transform infrared and physicochemical analyses of roasted coffee.

    PubMed

    Wang, Niya; Lim, Loong-Tak

    2012-05-30

    In this study, Brazilian coffee beans processed to different stages of roast at 210, 220, 230, and 240 °C were analyzed for pH value, titratable acidity, moisture content, and color lightness. Fourier transform infrared (FTIR) spectroscopy, in conjunction with principal component analysis, was conducted to study the effects of process time and temperature on the IR-active components of the acetyl acetate extract of the roasted coffee. The results showed that high-temperature-short-time resulted in higher moisture content, higher pH value, and higher titratable acidity when the beans were roasted beyond the start-of-second-crack stage, as compare to low-temperature-long-time process (LTLT). The LTLT process also resulted in greater IR absorbance for aldehydes, ketones, aliphatic acids, aromatic acids, and caffeine carbonyl bands on the FTIR spectra. Clusters for principal component score plots were well separated, indicating that the changes IR-active components in the coffee extracts, due to the different roasting treatments, can be discriminated by the FTIR technique. On the basis of the loading plots of principal components, changes of IR-active compounds in the coffee extract at various stages of roasting were discussed.

  13. Fourier Transform Infrared Spectroscopy and Photoacoustic Spectroscopy for Saliva Analysis.

    PubMed

    Mikkonen, Jopi J W; Raittila, Jussi; Rieppo, Lassi; Lappalainen, Reijo; Kullaa, Arja M; Myllymaa, Sami

    2016-09-01

    Saliva provides a valuable tool for assessing oral and systemic diseases, but concentrations of salivary components are very small, calling the need for precise analysis methods. In this work, Fourier transform infrared (FT-IR) spectroscopy using transmission and photoacoustic (PA) modes were compared for quantitative analysis of saliva. The performance of these techniques was compared with a calibration series. The linearity of spectrum output was verified by using albumin-thiocyanate (SCN(-)) solution at different SCN(-) concentrations. Saliva samples used as a comparison were obtained from healthy subjects. Saliva droplets of 15 µL were applied on the silicon sample substrate, 6 drops for each specimen, and dried at 37 ℃ overnight. The measurements were carried out using an FT-IR spectrometer in conjunction with an accessory unit for PA measurements. The findings with both transmission and PA modes mirror each other. The major bands presented were 1500-1750 cm(-1) for proteins and 1050-1200 cm(-1) for carbohydrates. In addition, the distinct spectral band at 2050 cm(-1) derives from SCN(-) anions, which is converted by salivary peroxidases to hypothiocyanate (OSCN(-)). The correlation between the spectroscopic data with SCN(-) concentration (r > 0.990 for transmission and r = 0.967 for PA mode) was found to be significant (P < 0.01), thus promising to be utilized in future applications. © The Author(s) 2016.

  14. Adulteration identification in raw milk using Fourier transform infrared spectroscopy.

    PubMed

    Coitinho, Tatiane Barbosa; Cassoli, Laerte Dagher; Cerqueira, Pedro Henrique Ramos; da Silva, Helen Krystine; Coitinho, Juliana Barbosa; Machado, Paulo Fernando

    2017-07-01

    Adulteration of milk is a common practice that concerns regulatory agencies, industry, and the population. Despite the growing need for checking adulteration, the current methods employed generally have low performance and are highly dependent on manual labor. This study aims to calibrate and validate a compact equipment (MilkoScan FT1) that adopts a Fourier transform infrared spectroscopy methodology to monitor adulteration in raw milk. Almost 2500 milk samples were used for reference spectrum construction and 1650 samples were used to validate the identification of the following five most commonly used adulterants (at three different concentrations each): (1) cornstarch, (2) sodium bicarbonate, (3) sodium citrate, (4) formaldehyde, and (5) saccharose, plus the additions of two levels of water or whey. To define the calibration with the best performance in milk adulteration identification, 12 calibrations involving 8, 10, 12, 14, 16, or 18 factors, with one or two outlier eliminations, were developed. The results of sensitivity and specificity analyses, as well as Kruskal-Wallis and Dunn multiple comparison tests, revealed that the calibration that best identified the adulterants was the one involving 14 factors, with a single elimination of outliers, exhibiting for all adulterants simultaneously, 84% sensitivity and 100% specificity. The calibration showed excellent sensitivity to cornstarch (>98%), sodium bicarbonate (100%), sodium citrate (99%), and formaldehyde (>84%), indicating that this calibration has good capacity for adulteration detection. Thus, this methodology is a viable option for the dairy industry to identify adulteration of raw milk.

  15. Quantitative flash pyrolysis Fourier transform infrared spectroscopy of organic materials.

    PubMed

    Court, Richard W; Sephton, Mark A

    2009-04-20

    Thermal degradation is a common technique used to investigate the nature of organic materials. However, existing methods for the Fourier transform infrared (FTIR) identification and quantification of volatile products from the thermal degradation of organic materials are limited to the technique of thermogravimetric analysis (TGA)-FTIR, which utilizes relatively low heating rates. However, the thermal degradation products of organic materials are known to vary depending on the rate of heating, with lower heating rates of biomass associated with increased yields of solid char and decreased yields of volatiles, as well as a greater opportunity for secondary reactions between the residue and the pyrolysis products. Hence, it is difficult to relate the products of organic matter thermally degraded at <100 degrees C min(-1) in TGA to the products of flash pyrolysis at up to 20,000 degrees C s(-1). We have developed and applied a novel methodology for quantitative flash pyrolysis-FTIR analysis of the volatile pyrolysis products of organic-rich materials. Calibration curves of water, carbon dioxide and methane have been constructed and used to determine absolute volatile release from wood (ash, Lat. Fraxinus). This technique is quicker and simpler than comparable pyrolysis-gas chromatography-mass spectrometry techniques, and avoids errors associated with the lower rates of temperature increase associated with techniques such as thermogravimetric analysis.

  16. Fourier Transform Microwave and Infrared Spectroscopic Investigation of Propiolactone

    NASA Astrophysics Data System (ADS)

    Chen, Ziqiu; van Wijngaarden, Jennifer

    2009-06-01

    The pure rotational spectrum of the four-membered ester ring propiolactone (C{_3}H{_4}O{_2}) has been measured in a supersonic jet between 7 and 22 GHz using Fourier transform microwave (FTMW) spectroscopy. For the normal isotopologue, a total of 19 a- and b-type transitions have been recorded. Fifteen transitions due to three different ^{13}C isotopologues have also been observed. The microwave spectrum was analyzed to obtain an improved set of ground state rotational constants in comparison to earlier microwave experiments. The new set of rotational parameters was used to predict the rovibrational band structure of the lowest frequency modes of propiolactone. A total of 12 vibrational band origins have been observed between 400 and 1500 cm^{-1} using the far infrared beamline of the Canadian Light Source coupled to a Bruker IFS125HR spectrometer. The spectra were recorded with a resolution of 0.000969 cm^{-1} and although the intensities of the bands vary, 9 bands are of sufficient quality for complete rovibrational assignment. The progress of the assignment of this rich spectrum will be discussed. D. W. Boone, C O. Britt and J. E. Boggs J. Chem. Phys. 43 (1190), 1965.

  17. Fourier transform infrared spectroscopy and near infrared spectroscopy for the quantification of defects in roasted coffees.

    PubMed

    Craig, Ana Paula; Franca, Adriana S; Oliveira, Leandro S; Irudayaraj, Joseph; Ileleji, Klein

    2015-03-01

    The coffee strip-picking harvesting method, preferred in Brazil, results in high percentages of immature and overripe beans, as the fruits in a single tree branch do not reach ripeness at the same time. This practice, together with inappropriate processing and storage conditions, contribute to the production of high amounts of defective coffee beans in Brazil, which upon roasting will impart negative sensory aspects to the beverage. Therefore, the development of analytical methodologies that will enable the discrimination and quantification of defective and non-defective coffees after roasting is rather desirable. Given that infrared spectroscopy has been successfully applied to coffee analysis, the objective of this work was to evaluate and to compare the performances of Fourier transform infrared (FTIR) and near infrared (NIR) spectroscopies for the quantification of defective beans in roasted coffees. Defective and non-defective Arabica coffee beans were manually selected, roasted, ground and sieved. Mixtures of defective and non-defective roasted and ground coffees were produced and analyzed, with % defects ranging from 0% to 30%. FTIR and NIR spectra were recorded, respectively, within a range of 3100-800 cm(-1) and 1200-2400 nm and submitted to mathematical processing. Quantitative models were developed by partial least squares regression (PLSR). Excellent predictive results were obtained indicating that defective coffees could be satisfactorily quantified. The correlation coefficients and the root mean squared errors of validation for the FTIR and NIR models developed to quantify the amount of defective roasted coffees mixed with non-defective ones were, respectively, as high as 0.891 and as low as 0.032, and as high as 0.953 and as low as 0.026. A comparison between the two techniques indicated that NIR provided more robust models.

  18. Fourier Transform Infrared Spectroscopy of CH{_3}OO Radical in Mid-Infrared Range

    NASA Astrophysics Data System (ADS)

    Hsu, Kuo-Hsiang; Lee, Yuan-Pern; Huang, Meng; Miller, Terry A.

    2013-06-01

    A mid-infrared spectrum of the CH{_3}OO radical at room temperature has been measured by Fourier-transform infrared spectroscopy. The CH{_3}OO radicals were produced by photolysis of a CH{_3}I/O{_2} mixture at 248 nm or a CH3COCH3/O2 mixture at 193 nm; the total pressure is 100 Torr and the precursor is about 1.6-2.0%. The {ν_2}, {ν_5}, {ν_6}, {ν_7}, and {ν_9} fundamental bands with origins at 2954.0, 1182.6, 1118.0, 910.8, and 3021.4 cm^{-1} have been observed, which are in good agreement with previous low-resolution work. Particular attention has been given to simulate the rotational structure of the {ν_2} band. Sequence band structure from the methyl torsion mode {ν_{12}} was included in the simulation of this band as well as some transitions from the precursor. The simulation shows generally good consistency with the experimental spectrum and allows the determination of the molecule's rotational constants. D.-R. Huang, L.-K. Chu, and Y.-P. Lee J. Chem. Phys. 127, 7 (2007)

  19. Biomedical investigations using Fourier transform-infrared microspectroscopy.

    PubMed

    Bunaciu, Andrei A; Fleschin, Şerban; Aboul-Enein, Hassan Y

    2014-01-01

    One of the most exciting recent developments in infrared spectroscopy has been the coupling of the spectrometer to an infrared microscope. The combination of the new infrared spectrometer and a microscope was a natural thought of scientists in these fields. This development has been so rewarding and so useful in solving today's chemical problems that infrared microspectroscopy has quickly become a significant subclassification of infrared spectroscopy. Infrared microspectroscopy has a much longer history than the recent enthusiasm would imply, however. The great interest in the use of infrared spectroscopy to solve biomedical problems that occurred in recent years shortly spread into the medical and biological fields. The aim of this review is to discuss the new developments in applications of FT-IR microspectroscopy in biomedical analysis, covering the period between 2008 and 2013.

  20. Infrared, Fourier transform far infrared spectroscopy, and viscosimetry research of aqueous-glycol fluids with thickener reology properties

    NASA Astrophysics Data System (ADS)

    Melnikov, Vyacheslav; Komarova, Tatyana; Vatagin, Vladimir; Bronnikova, Alla; Usol'tseva, Nadezhda

    1997-03-01

    At the first time Fourier transform far infrared spectroscopy in sequences with infrared spectroscopy and viscosimetry was applied to research of new water soluble oil composition possessing higher antiwear resistance, and antirust properties than produced by industry ones. A new structure for these compounds like micelleformation or hexagonal mesogenes without optical anisotropy at 55 - 65 degrees Celsius and defined composition have been found. Obtained data are discussed on base of modern advantages in the field of intermolecular interaction.

  1. Multivariation calibration techniques applied to NIRA (near infrared reflectance analysis) and FTIR (Fourier transform infrared) data

    NASA Astrophysics Data System (ADS)

    Long, C. L.

    1991-02-01

    Multivariate calibration techniques can reduce the time required for routine testing and can provide new methods of analysis. Multivariate calibration is commonly used with near infrared reflectance analysis (NIRA) and Fourier transform infrared (FTIR) spectroscopy. Two feasibility studies were performed to determine the capability of NIRA, using multivariate calibration techniques, to perform analyses on the types of samples that are routinely analyzed at this laboratory. The first study performed included a variety of samples and indicated that NIRA would be well-suited to perform analyses on selected materials properties such as water content and hydroxyl number on polyol samples, epoxy content on epoxy resins, water content of desiccants, and the amine values of various amine cure agents. A second study was performed to assess the capability of NIRA to perform quantitative analysis of hydroxyl numbers and water contents of hydroxyl-containing materials. Hydroxyl number and water content were selected for determination because these tests are frequently run on polyol materials and the hydroxyl number determination is time consuming. This study pointed out the necessity of obtaining calibration standards identical to the samples being analyzed for each type of polyol or other material being analyzed. Multivariate calibration techniques are frequently used with FTIR data to determine the composition of a large variety of complex mixtures. A literature search indicated many applications of multivariate calibration to FTIR data. Areas identified where quantitation by FTIR would provide a new capability are quantitation of components in epoxy and silicone resins, polychlorinated biphenyls (PCBs) in oils, and additives to polymers.

  2. Fourier Transform Infrared Spectroscopy: Part II. Advantages of FT-IR.

    ERIC Educational Resources Information Center

    Perkins, W. D.

    1987-01-01

    This is Part II in a series on Fourier transform infrared spectroscopy (FT-IR). Described are various advantages of FT-IR spectroscopy including energy advantages, wavenumber accuracy, constant resolution, polarization effects, and stepping at grating changes. (RH)

  3. Fourier Transform Infrared Spectroscopy: Part II. Advantages of FT-IR.

    ERIC Educational Resources Information Center

    Perkins, W. D.

    1987-01-01

    This is Part II in a series on Fourier transform infrared spectroscopy (FT-IR). Described are various advantages of FT-IR spectroscopy including energy advantages, wavenumber accuracy, constant resolution, polarization effects, and stepping at grating changes. (RH)

  4. [Studies on normal and mildewy Auricularia auricular by Fourier transform infrared spectroscopy].

    PubMed

    Shi, You-ming; Liu, Gang; Sun, Yan-lin; Wei, Sheng-xian; Yan, Cui-qiong

    2011-03-01

    In order to verify the capability of Fourier transform infrared spectroscopy in food safety, Fourier transform infrared spectroscopy (FTIR) was used to obtain the spectra of normal and mildewy auricularia auricula, The result showed the frequency of hydroxyl and aliphatic absorption band in their spectra had evident differentia, with the dispersion being 23.31 and 13.41 cm(-1) respectively. The curve-fitting analysis was used for the fold peaks of hydroxyl and amido, and it presented that the content of hydroxyl and amido had evident change. The substances in the auricularia auricula generated chemical change, and Fourier transform infrared spectroscopy could show the differentia easily. The results show that Fourier transform infrared spectroscopy can provide valuable information about the auricularia auricula. It could be used as a reference method for identification of the normal and mildewy auricularia auricula.

  5. Midwave infrared imaging Fourier transform spectrometry of combustion plumes

    NASA Astrophysics Data System (ADS)

    Bradley, Kenneth C.

    A midwave infrared (MWIR) imaging Fourier transform spectrometer (IFTS) was used to successfully capture and analyze hyperspectral imagery of combustion plumes. Jet engine exhaust data from a small turbojet engine burning diesel fuel at a low rate of 300 cm3/min was collected at 1 cm -1 resolution from a side-plume vantage point on a 200x64 pixel window at a range of 11.2 meters. Spectral features of H2O, CO, and CO2 were present, and showed spatial variability within the plume structure. An array of thermocouple probes was positioned within the plume to aid in temperature analysis. A single-temperature plume model was implemented to obtain spatially-varying temperatures and plume concentrations. Model-fitted temperatures of 811 +/- 1.5 K and 543 +/- 1.6 K were obtained from plume regions in close proximity to thermocouple probes measuring temperatures of 719 K and 522 K, respectively. Industrial smokestack plume data from a coal-burning stack collected at 0.25 cm-1 resolution at a range of 600 meters featured strong emission from NO, CO, CO2, SO 2, and HCl in the spectral region 1800-3000 cm-1. A simplified radiative transfer model was employed to derive temperature and concentrations for clustered regions of the 128x64 pixel scene, with corresponding statistical error bounds. The hottest region (closest to stack centerline) was 401 +/- 0.36 K, compared to an in-stack measurement of 406 K, and model-derived concentration values of NO, CO2, and SO2 were 140 +/- 1 ppmV, 110,400 +/- 950 ppmV, and 382 +/- 4 ppmV compared to in-stack measurements of 120 ppmV (NOx), 94,000 ppmV, and 382 ppmV, respectively. In-stack measurements of CO and HCl were not provided by the stack operator, but model-derived values of 19 +/- 0.2 ppmV and 111 +/- 1 ppmV are reported near stack centerline. A deployment to Dugway Proving Grounds, UT to collect hyperspectral imagery of chemical and biological threat agent simulants resulted in weak spectral signatures from several species. Plume

  6. 3D spectral imaging with synchrotron Fourier transform infrared spectro-microtomography

    Treesearch

    Michael C. Martin; Charlotte Dabat-Blondeau; Miriam Unger; Julia Sedlmair; Dilworth Y. Parkinson; Hans A. Bechtel; Barbara Illman; Jonathan M. Castro; Marco Keiluweit; David Buschke; Brenda Ogle; Michael J. Nasse; Carol J. Hirschmugl

    2013-01-01

    We report Fourier transform infrared spectro-microtomography, a nondestructive three-dimensional imaging approach that reveals the distribution of distinctive chemical compositions throughout an intact biological or materials sample. The method combines mid-infrared absorption contrast with computed tomographic data acquisition and reconstruction to enhance chemical...

  7. Fourier Transform Infrared Spectroscopy (FTIS). Volume I. Technical Report.

    DTIC Science & Technology

    1979-12-01

    height of a peak is known. The entire scheme for using infrared data quantitatively depends upon the Beer - Lambert law which is expressed as follows...as A does. Spectra Normalization In order to have the infrared spectra quantitative, one must somehow iccount for all the variables in the Beer - Lambert ...reflectance, perty prediction, FTS-10 spectrophotometer , storage stability lhie of troe flnts. otrc o salshtereain %Ecuipment for measurement of

  8. Fourier Transform Infrared Spectroscopic Studies of Small Pure Carbon Clusters

    NASA Astrophysics Data System (ADS)

    Kranze, Richard Harlow

    1996-01-01

    Fourier transform infrared studies of small pure carbon linear chains have been carried out by trapping the products of the vacuum ultraviolet photolysis of 2 -methyl-1,3,-butadiene and by the high temperature evaporation of graphite, in solid Ar at 10 K. Isotopic data obtained for each of the species studied enabled the unambiguous assignments. Comparison of these assignments with theoretical calculations yielded very good agreement. The results of the presented research have resulted in new information on two pure carbon linear chains, C _5 and C_9, and have cleared up considerable confusion surrounding previous assignments to the linear C_6 carbon cluster. In the course of the C_9 study, however, it was also determined that in certain circumstances extreme care must be taken when making assignments based on isotopic substitutions. The v_4(sigma_{u }) antisymmetric stretch at 1446.6 cm ^{-1} of the linear C_5 carbon cluster has been identified for the first time by the analysis of isotopic data. This assignment agrees well with the predicted frequencies of both Botschwina and Sebald (1989) and Ewing and Shavitt (1992). Several isotopic bands belonging to the v_3(sigma u) antisymmetric stretch were also reassigned as a result of the better resolution available in the present study. Both the v_4(sigma_ {u}) and v_5(sigma u) assignments for the linear C_6 carbon cluster were confirmed through the analysis of isotopic data. Prior to publication of this work, it had been suggested by Neumark et al. (1993) that the assignments particularly for v_5( sigmau) were incorrect on the basis of force constant adjustment calculations. However, publication of the present work with the isotopic evidence, which definitively proved that the proposed assignments were correct, Neumark et al. agreed and concluded their difficulty resulted from the large anharmonicity involved with the v_5(sigma_{u }) mode. A second antisymmetric stretch, v_7( sigmau), for the linear C_9 cluster has

  9. Wavelet Transform of Super-Resolutions Based on Radar and Infrared Sensor Fusion

    DTIC Science & Technology

    1998-05-01

    0I Q’UAL1 INwPO¶= I VI STATEMB r AApproved for public release; Distribution Unlimited NAVY CASE 77545 WAVELET TRANSFORM OF SUPER-RESOLUTIONS BASED ON...INVENTION It is, therefore, an object of the present invention to provide a structure and method for applying the forward and reverse Wavelet Transform (WT...invention, the noisy super- 10 resolution of infrared imaging is combined with the Wavelet transform for radar corner back-scattering size information

  10. Microscale Solubility Measurements of Matrix-Assisted Laser Desorption-Ionization (MALDI) Matrices Using Attenuated Total Reflection (ATR) Fourier Transform Infrared Spectroscopy (FT-IR) Coupled with Partial Least Squares (PLS) Analysis.

    PubMed

    Gorre, Elsa; Owens, Kevin G

    2016-11-01

    In this work an attenuated total reflection Fourier transform infrared (FT-IR) absorption based method is used to measure the solubility of two matrix-assisted laser desorption-ionization (MALDI) matrices in a few pure solvents and mixtures of acetonitrile and water using low microliter amounts of solution. Results from a method that averages the values obtained from multiple calibration curves created by manual peak picking are compared to those predicted using a partial least squares (PLS) chemometrics approach. The PLS method provided solubility values that were in good agreement with the manual method with significantly greater ease of analysis. As a test, the solubility of adipic acid in acetone was measured using the two methods of analysis, and the values are in good agreement with solubility values reported in literature. The solubilities of the MALDI matrices α-cyano-4-hydroxy cinnamic acid (CHCA) and sinapinic acid (SA) were measured in a series of mixtures made from acetonitrile (ACN) and water; surprisingly, the results show a highly nonlinear trend. While both CHCA and SA show solubility values of less than 10 mg/mL in the pure solvents, the solubility value for SA increases to 56.3 mg/mL in a 75:25 v/v ACN:water mixture. This can have a significant effect on the matrix-to-analyte ratios in the MALDI experiment when sample protocols call for preparation of a saturated solution of the matrix in the chosen solvent system.

  11. Predicting cotton stelometer fiber strength by fourier transform infrared spectroscopy

    USDA-ARS?s Scientific Manuscript database

    The strength of cotton fibers is one of several important end-use characteristics. In routine programs, it has been mostly assessed by automation-oriented high volume instrument (HVI) system. An alternative method for cotton strength is near infrared (NIR) spectroscopy. Although previous NIR models ...

  12. Applications of remote fiber optic spectroscopy using infrared fibers and Fourier transform infrared (FTIR) spectroscopy to environmental monitoring

    NASA Astrophysics Data System (ADS)

    Druy, Mark A.; Glatkowski, Paul J.; Bolduc, Roy A.; Stevenson, William A.; Thomas, Thomas C.

    1994-10-01

    This manuscript summarizes the effort to demonstrate the feasibility of developing a field-portable Fourier Transform Infrared (FTIR) instrument that can perform a quick and accurate chemical analysis of unknown waste materials at Air Force bases without removing a sample for analysis. We report that devices containing a tapered infrared fiber optic sensor can remotely detect and quantify the range of liquid hazardous waste typically found at Air Force bases. Partial Least Squares (PLS) calibration equations were formulated and shown to accurately predict the concentration of components in a mixture with an error or +/- 0.05% volume.

  13. EVALUATION OF A PORTABLE FOURIER TRANSFORM INFRARED GAS ANALYZER FOR MEASUREMENTS OF AIR TOXICS IN POLLUTION PREVENTION RESEARCH

    EPA Science Inventory

    A portable Fourier transform infrared gas analyzer with a photoacoustic detector performed reliably during pollution prevention research at two industrial facilities. It exhibited good agreement (within approximately 6%) with other analytical instruments (dispersive infrared and ...

  14. EVALUATION OF A PORTABLE FOURIER TRANSFORM INFRARED GAS ANALYZER FOR MEASUREMENTS OF AIR TOXICS IN POLLUTION PREVENTION RESEARCH

    EPA Science Inventory

    A portable Fourier transform infrared gas analyzer with a photoacoustic detector performed reliably during pollution prevention research at two industrial facilities. It exhibited good agreement (within approximately 6%) with other analytical instruments (dispersive infrared and ...

  15. GC-FTIR (Fourier Transform Infrared Spectrometry) of Jet Fuels.

    DTIC Science & Technology

    1984-02-01

    analysis of environmental pollutants(6) and peppermint oil(7) with FTIR detection. GC/FTIR analyses with wall coated open tubular (WCOT) capillary...Tables 18 and 19 list the absorbance intensity (peak height ) for certain infrared bands at different concentrations. In one case the most intense peak...cm-1 beginning in spectrum file #329 that is not present in file #328. Other minor differences in relative peak heights can be noted throughout the

  16. Attenuated Total Reflection (ATR) Sampling in Infrared Spectroscopy of Heterogeneous Materials Requires Reproducible Pressure Control.

    PubMed

    Lu, Zhenyu; Cassidy, Brianna M; DeJong, Stephanie A; Belliveau, Raymond G; Myrick, Michael L; Morgan, Stephen L

    2017-01-01

    Attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy, in which the sample is pressed against an internal reflection element, is a popular technique for rapid IR spectral collection. However, depending on the accessory design, the pressure applied to the sample is not always well controlled. While collecting data from fabrics with heterogeneous coatings, we have observed systematic pressure-dependent changes in spectra that can be eliminated by more reproducible pressure control. We also described a pressure sensor adapted to work with an ATR tower to enable more precise control of pressure during ATR sampling.

  17. Dissolved Gas-in-Oil Analysis in Transformers Based on Near-Infrared Photoacoustic Spectroscopy

    NASA Astrophysics Data System (ADS)

    Mao, Xuefeng; Zhou, Xinlei; Zhai, Liang; Yu, Qingxu

    2015-06-01

    This paper investigates an application of near-infrared photoacoustic spectroscopy (PAS) to analyze the dissolved gas-in-oil of a transformer. A near-infrared tunable fiber laser-based PAS system has been developed. Using this system, the gas detection limits (signal-to-noise ratio = 1) of 4 ppb at 1531.59 nm for , 39 ppm at 1565.98 nm for CO, and 34 ppm at 1572.34 are reached. In addition, the fault gas () is produced by a transformer spatial discharge simulation system, and the productivity of the gas is measured quantitatively. The experiment demonstrates the near-infrared PAS system is able to be applied to the dissolved gas analysis of a transformer.

  18. Fourier Transform Infrared Spectroscopy (FTIR) as a Tool for the Identification and Differentiation of Pathogenic Bacteria.

    PubMed

    Zarnowiec, Paulina; Lechowicz, Łukasz; Czerwonka, Grzegorz; Kaca, Wiesław

    2015-01-01

    Methods of human bacterial pathogen identification need to be fast, reliable, inexpensive, and time efficient. These requirements may be met by vibrational spectroscopic techniques. The method that is most often used for bacterial detection and identification is Fourier transform infrared spectroscopy (FTIR). It enables biochemical scans of whole bacterial cells or parts thereof at infrared frequencies (4,000-600 cm(-1)). The recorded spectra must be subsequently transformed in order to minimize data variability and to amplify the chemically-based spectral differences in order to facilitate spectra interpretation and analysis. In the next step, the transformed spectra are analyzed by data reduction tools, regression techniques, and classification methods. Chemometric analysis of FTIR spectra is a basic technique for discriminating between bacteria at the genus, species, and clonal levels. Examples of bacterial pathogen identification and methods of differentiation up to the clonal level, based on infrared spectroscopy, are presented below.

  19. Discrimination of different red wine by Fourier-transform infrared and two-dimensional infrared correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, Yan-ling; Chen, Jian-bo; Lei, Yu; Zhou, Qun; Sun, Su-qin; Noda, Isao

    2010-06-01

    Fourier-transform infrared spectroscopy (FT-IR) and two-dimensional infrared (2D IR) correlation spectroscopy were applied to analyze main components of liquid red wine with different sugar contents and volatilization residues of dry red wine from different manufactures. The infrared spectra, second derivative spectra of dry red wine show the typical peaks of alcohol, while the spectra of sweet wine are composed of the peaks of both alcohol and sugar, and the contribution of sugar enhanced as the increase of sugar content. Using principal component analysis (PCA) method, dry and sweet wine can be readily classified. Analysis of the infrared spectra of the volatilization residues of dry red wine samples from five different manufactures indicates that dry red wine may be composed of glycerol, carboxylic acids or esters and carboxyl ate, at the same time, different dry red wine show different characteristic peaks in the second derivative spectra and 2D IR correlation spectra, which can be used to discriminate the different manufactures and evaluate the quality of wine samples. The results suggested that infrared spectroscopy is a direct and effective method for the analysis of principle components of different red wines and discrimination of different red wines.

  20. Maskelynite formation via solid-state transformation: Evidence of infrared and x-ray anisotropy

    DOE PAGES

    Jaret, Steven J.; Ehm, Lars; Woerner, William R.; ...

    2015-03-24

    We present optical microscopy, micro-Raman spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, high-energy X-ray total scattering experiments, and micro-Fourier transform infrared (micro-FTIR) spectroscopy on shocked labradorite from the Lonar Crater, India. We show that maskelynite of shock class 2 is structurally more similar to fused glass than to crystalline plagioclase. However, there are slight but significant differences – preservation of original pre-impact igneous zoning, anisotropy at Infrared wavelengths, X-ray anisotropy, and preservation of some intermediate range order – which are all consistent with a solid-state transformation formation of maskelynite.

  1. [A digital micromirror device-based Hadamard transform near infrared spectrometer].

    PubMed

    Liu, Jia; Chen, Fen-Fei; Liao, Cheng-Sheng; Xu, Qian; Zeng, Li-Bo; Wu, Qiong-Shui

    2011-10-01

    A Hadamard transform near infrared spectrometer based on a digital micromirror device was constructed. The optical signal was collected by optical fiber, a grating was used for light diffraction, a digital micromirror device (DMD) was applied instead of traditional mechanical Hadamard masks for optical modulation, and an InGaAs near infrared detector was used as the optic sensor. The original spectrum was recovered by fast Hadamard transform algrithms. The advantages of the spectrometer, such as high resolution, signal-noise-ratio, stability, sensitivity and response speed were proved by experiments, which indicated that it is very suitable for oil and food-safety applications.

  2. Application of Fourier transform infrared spectroscopy to silica diagenesis: The opal-A to opal-CT transformation

    SciTech Connect

    Rice, S.B.; Freund, H.; Huang, W.L.; Clouse, J.A.; Isaacs, C.M.

    1995-10-02

    An important goal in silica diagenesis research is to understand the kinetics of opal transformation from noncrystalline opal-A to the disordered silica polymorph opal-CT. Because the conventional technique for monitoring the transformation, powder X-ray diffraction (XRD), is applicable only to phases with long-range order, the authors used Fourier transform infrared spectroscopy (FTIR) to monitor the transformation. They applied this technique, combined with XRD and TEM, to experimental run products and natural opals from the Monterey Formation and from siliceous deposits in the western Pacific Ocean. Using a ratio of two infrared absorption intensities ({omega} = I{sub 472 cm{sup {minus}1}}/I{sub 500 cm{sup {minus}1}}), the relative proportions of opal-A and opal-CT can be determined. The progress of the transformation is marked by changes in slope of {omega} vs. depth or time when a sufficient stratigraphic profile is available. There are three stages in the opal-A to opal-CT reaction: (1) opal-A dissolution; (2) opal-CT precipitation, whose end point is marked by completion of opal-A dissolution; and (3) opal-CT ordering, during which tridymite stacking is eliminated in favor of crystobalite stacking.

  3. Voigt line infrared atmospheric transmittance calculations by Fourier transform

    NASA Astrophysics Data System (ADS)

    Neuendorffer, A. C.

    1980-04-01

    The absorption coefficient space of an IR atmospheric path contains the linear superposition of many Voigt spectral lines. This paper discusses the practical application of Karp's method to the simulation of satellite transmittance and radiance observations by using fast Fourier transforms on the recursively generated Voigt transforms. Although the procedure is physically straightforward, it is nonetheless computationally demanding and suited primarily to narrow isolated Q-branch regions. Performing the calculation on a 2.4/cm wide 15-micron CO2 Q-branch region demonstrates that 4% of the total absorption takes place above 0.1 mb. This absorption is in the cold mesopause and results in a 1-2% radiation deficit with its inclusion in a satellite radiation calculation.

  4. Magnetic suspension based Fourier Transform Infrared Spectrometer mechanism (FTIS)

    NASA Astrophysics Data System (ADS)

    Köker, Ingo; Langenbach, Harald; Schmid, Manfred; Lautier, Jean-Michel

    2005-07-01

    In the frame of an ESTEC technology contract the development of a Magnetically Suspended Fourier Transform Spectrometer Mechanism (FTIS) was carried out. The aim of the development is to avoid the issues found in mechanically suspended systems and to provide an active alignment and disturbance rejection capability for spectrometer applications. In the frame of FTIS an actively controlled suspension system based on the use of magnetic bearings was defined, developed and built as a demonstration model.

  5. Photoacoustic Fourier Transform Infrared (FTIR) Spectroscopy Of Solids

    NASA Astrophysics Data System (ADS)

    Vidrine, D. Warren

    1981-10-01

    After discovering the photoacoustic effect, Alexander Graham Bell predicted its use in spectrometers, and that it would find its greatest utility "in the ultra-red." More than ninety years were required to fulfil his first prediction, and the second is still a prophecy. There is no record whether he ever imagined that an invention being developed that same winter by a young protege of his named Albert Michelson would ever be combined with his photoacoustic effect. A century later, the combination was made by Farrow Burnham, and Eyring, using a visible-range interferometer spectrometer of their own design. Soon afterwards, Rockley and myself, working independently, applied the technique to infrared measurements of solid samples. Photoacoustic cells are now commercially available as FT-IR accessories, and the technique is in use in the field.

  6. Fourier transform infrared spectroscopy as a surface science technique

    NASA Astrophysics Data System (ADS)

    Celio, Hugo; Trenary, Michael

    1998-06-01

    A central goal of modern surface science is to obtain atomic and molecular level information about the structural and chemical properties of solid surfaces. For many, if not most, problems in surface science it is necessary to work under ultra high vacuum (UHV) conditions to obtain meaningful and reproducible results. A wide array of highly specialized and hence expensive UHV surface sensitive techniques have been developed to probe the gas-solid interface. Most of these techniques rely on the finite penetration depth of charge particles to achieve surface sensitivity. In contrast, surface sensitivity can also be achieved with reflection absorption infrared spectroscopy using unmodified low-cost commercial FTIR spectrometers. In this paper we show how a variety of problems in surface chemistry can be effectively addressed with FTIR spectroscopy.

  7. Fourier transform infrared spectroscopy of III-V compound semiconductors

    NASA Astrophysics Data System (ADS)

    Tarhan, Enver

    The 3d-transition metal impurities (Mn, Co, and Cu) incorporated into III-V zinc-blende hosts (GaAs, GaP, or InP) exhibit well resolved excitation lines followed by a photoionization continuum in their infrared absorption spectra. They are as sociated with transitions from a "1s-like" ground state to various "p-like" excited states characteristic of a hole bound to a Coulomb center. Their spacings agree remarkably well with those predicted in the effective mass theory for single acceptors (A. Baldereschi and N. O. Lipari, Phys. Rev. B 9, 1525 (1974)) as expected for 3d-transition metal ions substitutionally replacing the group III cations of the host. The shape of the photoionization spectra: the occurrence of the simultaneous excitation of the Lyman transitions in combination with the zone center longitudinal optical (LO) phonon and hence lying in the photoionization continuum and displaying Fano-like asymmetries; the additional continuum excitations to and beyond the p1/2 valence band maximum; ..., all these features are described and interpreted. Cu acceptors in GaAs show Lyman doublets, indicative of two independent centers; it is speculated that they could arise from He-like 3d104 s24p1, Cu2- , and H-like 3d94s 24p1, Cu-, Coulomb centers. The infrared transmission spectrum of Si doped MBE-grown GaAs epilayers, 2--2.5 mum thick, measured in the oblique (Berreman) geometry, revealed distinct minima in p-polarization. Given epilayer thickness << reststrahlen wavelength, the minima are identified as the zone center transverse optic phonon (oTO) and the high frequency LO phonon-plasmon coupled mode (o+). Analysis of the experimental data yielded free carrier concentrations, ranging from 2.5 x 1017 to 1.4 x 1018 cm-3. The same technique with MBE-grown Si doped In0.53Ga0.47As epilayers (0.5 to 1 mum thick) yielded o+ modes corresponding to free carrier concentrations 8.2 x 1016 to 2.7 x 10 19 cm-3. The observations of the transmission minima in the Berreman geometry

  8. Fourier transform infrared transmission microspectroscopy of photonic crystal structures.

    PubMed

    Kilby, Gregory R; Gaylord, Thomas K

    2009-07-01

    The detailed microscopic characterization of photonic crystal (PC) structures is challenging due to their small sizes. Generally, only the gross macroscopic behavior can be determined. This leaves in question the performance at the basic structure level. The single-incident-angle plane-wave transmittances of one-dimensional photonic crystal (PC) structures are extracted from multiple-incident-angle, focused-beam measurements. In the experimental apparatus, an infrared beam is focused by a reflecting microscope objective to produce an incident beam. This beam can be modeled as multiple, variable-intensity plane waves incident on the PC structure. The transmittance of the structure in response to a multiple-incident-angle composite beam is measured. The composite beam measurement is repeated at various incident angle orientations with respect to the sample normal so that, at each angular orientation, the included set of single-angle plane-wave components is unique. A set of measurements recorded over a range of angular orientations results in an underspecified matrix algebra problem. Regularization techniques can be applied to the problem to extract the single-angle plane-wave response of the structure from the composite measurements. Experimental results show very good agreement between the measured and theoretical single-angle plane-wave transmittances.

  9. Limitations and potential of spectral subtractions in fourier-transform infrared (FTIR) spectroscopy of soil samples

    USDA-ARS?s Scientific Manuscript database

    Soil science research is increasingly applying Fourier transform infrared (FTIR) spectroscopy for analysis of soil organic matter (SOM). However, the compositional complexity of soils and the dominance of the mineral component can limit spectroscopic resolution of SOM and other minor components. The...

  10. [Study on denoising near infrared spectra of wood based on wavelet transform].

    PubMed

    Wang, Xue-Shun; Qi, Da-Wei; Huang, An-Min

    2009-08-01

    Near infrared (NIR) spectra of wood samples are often confused by a series of noise, which greatly influences accurate analytical result. In order to improve analytical precision, the authors need to pretreat the spectrum data. Derivative can correct baseline and background effects, increasing the resolution ratio of the spectra. However, it also increases the noise at the same time. The present paper aims at using wavelet transform to eliminate the noise of the near infrared first derivative spectrum of wood with the methods of 9 point smoothing spectrum, 25 point smoothing spectrum, the nonlinear wavelet hard-threshold spectrum, the nonlinear wavelet soft-threshold spectrum, 9 point smoothing+wavelet transform and 25 point smoothing spectrum+ wavelet transform. The results show that the wavelet transform has particular advantage on noise elimination of the near infrared spectra while reserving the useful information of spectrum. It can also improve the signal to noise ratio of spectrum, promising the prospect of a wide application in the wood near infrared spectroscopic analysis.

  11. Chemometric Analysis of Multicomponent Biodegradable Plastics by Fourier Transform Infrared Spectrometry: The R-Matrix Method

    USDA-ARS?s Scientific Manuscript database

    A new chemometric method based on absorbance ratios from Fourier transform infrared spectra was devised to analyze multicomponent biodegradable plastics. The method uses the BeerLambert law to directly compute individual component concentrations and weight losses before and after biodegradation of c...

  12. Transfer of Calibration for barley quality from dispersive intrument to fourier transform near-infrared instrument

    USDA-ARS?s Scientific Manuscript database

    This study deals with transferring the near-infrared (NIR) calibration models for quality assessment of barley between two instruments with different resolutions and number of data points, a Fourier transform instrument (master) and a dispersive instrument (slave). A file of spectra from 206 ground ...

  13. 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.

  14. Advances in Data Processing for Open-path Fourier Transform Infrared Spectrometry of Greenhouse Gases

    USDA-ARS?s Scientific Manuscript database

    The automated quantification of three greenhouse gases, ammonia, methane and nitrous oxide, in the vicinity of a large dairy farm by open-path Fourier transform infrared (OP/FT-IR) spectrometry at intervals of 5 minutes is demonstrated. Spectral pretreatment, including the detection and correction ...

  15. Topics in Chemical Instrumentation: Fourier Transform-Infrared Spectroscopy: Part I. Instrumentation.

    ERIC Educational Resources Information Center

    Perkins, W. D.

    1986-01-01

    Discusses: (1) the design of the Fourier Transform-Infrared Spectroscopy (FT-IR) spectrometer; (2) the computation of the spectrum from the interferogram; and (3) the use of apodization. (Part II will discuss advantages of FT-IR over dispersive techniques and show applications of FT-IR to difficult spectroscopic measurements.) (JN)

  16. PARTICULATE MATTER MEASUREMENTS USING OPEN-PATH FOURIER TRANSFORM INFRARED SPECTROSCOPY

    EPA Science Inventory

    Open-path Fourier transform infrared (OP-FT1R) spectroscopy is an accepted technology for measuring gaseous air contaminants. OP-FT1R absorbance spectra acquired during changing aerosols conditions reveal related changes in very broad baseline features. Usually, this shearing of ...

  17. Topics in Chemical Instrumentation: Fourier Transform-Infrared Spectroscopy: Part I. Instrumentation.

    ERIC Educational Resources Information Center

    Perkins, W. D.

    1986-01-01

    Discusses: (1) the design of the Fourier Transform-Infrared Spectroscopy (FT-IR) spectrometer; (2) the computation of the spectrum from the interferogram; and (3) the use of apodization. (Part II will discuss advantages of FT-IR over dispersive techniques and show applications of FT-IR to difficult spectroscopic measurements.) (JN)

  18. Automatic visible and infrared face registration based on silhouette matching and robust transformation estimation

    NASA Astrophysics Data System (ADS)

    Tian, Tian; Mei, Xiaoguang; Yu, Yang; Zhang, Can; Zhang, Xiaoye

    2015-03-01

    Registration of multi-sensor data (particularly visible color sensors and infrared sensors) is a prerequisite for multimodal image analysis such as image fusion. In this paper, we proposed an automatic registration technique for visible and infrared face images based on silhouette matching and robust transformation estimation. The key idea is to represent a (visible or infrared) face image by its silhouette which is extracted from the image's edge map and consists of a set of discrete points, and then align the two silhouette point sets by using their feature similarity and spatial geometrical information. More precisely, our algorithm first matches the silhouette point sets by their local shape features such as shape context, which creates a set of putative correspondences that may contaminated by outliers. Next, we estimate the accurate transformation from the putative correspondence set under a robust maximum likelihood framework combining with the EM algorithm, where the transformation between the image pair is modeled by a parametric model such as the rigid or affine transformation. The qualitative and quantitative comparisons on a publicly available database demonstrate that our method significantly outperforms other state-of-the-art visible/infrared face registration methods. As a result, our method will be beneficial for fusion-based face recognition.

  19. PARTICULATE MATTER MEASUREMENTS USING OPEN-PATH FOURIER TRANSFORM INFRARED SPECTROSCOPY

    EPA Science Inventory

    Open-path Fourier transform infrared (OP-FT1R) spectroscopy is an accepted technology for measuring gaseous air contaminants. OP-FT1R absorbance spectra acquired during changing aerosols conditions reveal related changes in very broad baseline features. Usually, this shearing of ...

  20. Analysis of far-infrared emission Fourier transform spectra

    NASA Technical Reports Server (NTRS)

    Park, J. H.; Carli, B.

    1986-01-01

    An analysis method that uses the nonlinear least-squares fit technique has been developed for emission spectra obtained with a Fourier transform spectrometer. This method is used for the analysis of submillimeter-region atmospheric emission spectra obtained with a balloon-borne FT spectrometer that was carried out as a correlative measurement for the Limb IR Monitor of the Stratosphere (LIMS) satellite experiment. The retrieved mixing ratios of H2O and O3 in the stratosphere from four spectral intervals have standard deviations of about 10 percent, and the average values agree to within 10 percent of corresponding results from the LIMS satellite experiment which used a broadband emission radiometer in the IR region.

  1. Identification of microplastic in effluents of waste water treatment plants using focal plane array-based micro-Fourier-transform infrared imaging.

    PubMed

    Mintenig, S M; Int-Veen, I; Löder, M G J; Primpke, S; Gerdts, G

    2017-01-01

    The global presence of microplastic (MP) in aquatic ecosystems has been shown by various studies. However, neither MP concentrations nor their sources or sinks are completely known. Waste water treatment plants (WWTPs) are considered as significant point sources discharging MP to the environment. This study investigated MP in the effluents of 12 WWTPs in Lower Saxony, Germany. Samples were purified by a plastic-preserving enzymatic-oxidative procedure and subsequent density separation using a zinc chloride solution. For analysis, attenuated total reflection Fourier-transform infrared spectroscopy (ATR-FT-IR) and focal plane array (FPA)-based transmission micro-FT-IR imaging were applied. This allowed the identification of polymers of all MP down to a size of 20 μm. In all effluents MP was found with quantities ranging from 0 to 5 × 10(1) m(-3) MP > 500 μm and 1 × 10(1) to 9 × 10(3) m(-3) MP < 500 μm. By far, polyethylene was the most frequent polymer type in both size classes. Quantities of synthetic fibres ranged from 9 × 10(1) to 1 × 10(3) m(-3) and were predominantly made of polyester. Considering the annual effluxes of tested WWTPs, total discharges of 9 × 10(7) to 4 × 10(9) MP particles and fibres per WWTP could be expected. Interestingly, one tertiary WWTP had an additionally installed post-filtration that reduced the total MP discharge by 97%. Furthermore, the sewage sludge of six WWTPs was examined and the existence of MP, predominantly polyethylene, revealed. Our findings suggest that WWTPs could be a sink but also a source of MP and thus can be considered to play an important role for environmental MP pollution.

  2. A comparison of Fourier transform infrared and near-infrared Fourier transform Raman spectroscopy for quantitative measurements: An application in polymorphism

    NASA Astrophysics Data System (ADS)

    Deeley, C. M.; Spragg, R. A.; Threlfall, T. L.

    Polymorphism in cortisone acetate, a synthetic adrenocortical steroid, and in a compound from a heart disease project has been studied with near-infrared Fourier transform Raman (NIR FT-Raman) spectroscopy. For cortisone acetate similar quantitative precision was obtained with both Raman and diffuse reflection IR measurements. The Raman measurements of the heart disease compound gave a calibration with a standard error of prediction of better than 2.5%. The combination of excellent precision with very convenient measurement of powders makes NIR FT-Raman spectroscopy a valuable tool for quantitative measurements of polymorphism.

  3. Broadband Mid-Infrared Comb-Resolved Fourier Transform Spectroscopy

    NASA Astrophysics Data System (ADS)

    Lee, Kevin; Mills, Andrew; Mohr, Christian; Jiang, Jie; Fermann, Martin; Maslowski, Piotr

    2014-06-01

    We report on a comb-resolved, broadband, direct-comb spectroscopy system in the mid-IR and its application to the detection of trace gases and molecular line shape analysis. By coupling an optical parametric oscillator (OPO), a 100 m multipass cell, and a high-resolution Fourier transform spectrometer (FTS), sensitive, comb-resolved broadband spectroscopy of dilute gases is possible. The OPO has radiation output at 3.1-3.7 and 4.5-5.5 μm. The laser repetition rate is scanned to arbitrary values with 1 Hz accuracy around 417 MHz. The comb-resolved spectrum is produced with an absolute frequency axis depending only on the RF reference (in this case a GPS disciplined oscillator), stable to 1 part in 10^9. The minimum detectable absorption is 1.6x10-6 wn Hz-1/2. The operating range of the experimental setup enables access to strong fundamental transitions of numerous molecular species for applications based on trace gas detection such as environmental monitoring, industrial gas calibration or medical application of human breath analysis. In addition to these capabilities, we show the application for careful line shape analysis of argon-broadened CO band spectra around 4.7 μm. Fits of the obtained spectra clearly illustrate the discrepancy between the measured spectra and the Voigt profile (VP), indicating the need to include effects such as Dicke narrowing and the speed-dependence of the collisional width and shift in the line shape model, as was shown in previous cw-laser studies. In contrast to cw-laser based experiments, in this case the entire spectrum (˜ 250 wn) covering the whole P and R branches can be measured in 16 s with 417 MHz resolution, decreasing the acquisition time by orders of magnitude. The parallel acquisition allows collection of multiple lines simultaneously, removing the correlation of possible temperature and pressure drifts. While cw-systems are capable of measuring spectra with higher precision, this demonstration opens the door for fast

  4. Infrared and multi-type images fusion algorithm based on contrast pyramid transform

    NASA Astrophysics Data System (ADS)

    Xu, Hua; Wang, Yan; Wu, Yujing; Qian, Yunsheng

    2016-09-01

    A fusion algorithm for infrared and multi-type images based on contrast pyramid transform (CPT) combined with Otsu method and morphology is proposed in this paper. Firstly, two sharpened images are combined to the first fused image based on information entropy weighted scheme. Afterwards, two enhanced images and the first fused one are decomposed into a series of images with different dimensions and spatial frequencies. To the low-frequency layer, the Otsu method is applied to calculate the optimal segmentation threshold of the first fused image, which is subsequently used to determine the pixel values in top layer fused image. With respect to the high-frequency layers, the top-bottom hats morphological transform is employed to each layer before maximum selection criterion. Finally, the series of decomposed images are reconstructed and then superposed with the enhanced image processed by morphological gradient operation as a second fusion to get the final fusion image. Infrared and visible images fusion, infrared and low-light-level (LLL) images fusion, infrared intensity and infrared polarization images fusion, and multi-focus images fusion are discussed in this paper. Both experimental results and objective metrics demonstrate the effectiveness and superiority of the proposed algorithm over the conventional ones used to compare.

  5. Tensor Fukunaga-Koontz transform for small target detection in infrared images

    NASA Astrophysics Data System (ADS)

    Liu, Ruiming; Wang, Jingzhuo; Yang, Huizhen; Gong, Chenglong; Zhou, Yuanshen; Liu, Lipeng; Zhang, Zhen; Shen, Shuli

    2016-09-01

    Infrared small targets detection plays a crucial role in warning and tracking systems. Some novel methods based on pattern recognition technology catch much attention from researchers. However, those classic methods must reshape images into vectors with the high dimensionality. Moreover, vectorizing breaks the natural structure and correlations in the image data. Image representation based on tensor treats images as matrices and can hold the natural structure and correlation information. So tensor algorithms have better classification performance than vector algorithms. Fukunaga-Koontz transform is one of classification algorithms and it is a vector version method with the disadvantage of all vector algorithms. In this paper, we first extended the Fukunaga-Koontz transform into its tensor version, tensor Fukunaga-Koontz transform. Then we designed a method based on tensor Fukunaga-Koontz transform for detecting targets and used it to detect small targets in infrared images. The experimental results, comparison through signal-to-clutter, signal-to-clutter gain and background suppression factor, have validated the advantage of the target detection based on the tensor Fukunaga-Koontz transform over that based on the Fukunaga-Koontz transform.

  6. Detection and measurement of electroreflectance on quantum cascade laser device using Fourier transform infrared microscope

    SciTech Connect

    Enobio, Eli Christopher I.; Ohtani, Keita; Ohno, Yuzo; Ohno, Hideo

    2013-12-02

    We demonstrate the use of a Fourier Transform Infrared microscope system to detect and measure electroreflectance (ER) from mid-infrared quantum cascade laser (QCL) device. To characterize intersubband transition (ISBT) energies in a functioning QCL device, a microscope is used to focus the probe on the QCL cleaved mirror. The measured ER spectra exhibit resonance features associated to ISBTs under applied electric field in agreement with the numerical calculations and comparable to observed photocurrent, and emission peaks. The method demonstrates the potential as a characterization tool for QCL devices.

  7. Study on the Identification of Radix Bupleuri from Its Unofficial Varieties Based on Discrete Wavelet Transformation Feature Extraction of ATR-FTIR Spectroscopy Combined with Probability Neural Network.

    PubMed

    Jin, Wenying; Wan, Chayan; Cheng, Cungui

    2015-01-01

    The attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR) was employed to acquire the infrared spectra of Radix Bupleuri and its unofficial varieties: the root of Bupleurum smithii Wolff and the root of Bupleurum bicaule Helm. The infrared spectra and spectra of Fourier self-deconvolution (FSD), discrete wavelet transform (DWT), and probability neural network (PNN) of these species were analyzed. By the method of FSD, there were conspicuous differences of the infrared absorption peak intensity of different types between Radix Bupleuri and its unofficial varieties. But it is hard to tell the differences between the root of Bupleurum smithii Wolff and the root of Bupleurum bicaule. The differences could be shown more clearly when the DWT was used. The research result shows that by the DWT technology it is easier to identify Radix Bupleuri from its unofficial varieties the root of Bupleurum smithii Wolff and the root of Bupleurum bicaule.

  8. High-pressure-low-temperature cryostat designed for use with fourier transform infrared spectrometers and time-resolved infrared spectroscopy.

    PubMed

    Calladine, James A; Love, Ashley; Fields, Peter A; Wilson, Richard G M; George, Michael W

    2014-01-01

    The design for a new high-pressure-low-temperature infrared (IR) cell for performing experiments using conventional Fourier transform infrared or fast laser-based time-resolved infrared spectroscopy, in a range of solvents, is described. The design builds upon a commercially available compressor and cold end (Polycold PCC(®) and CryoTiger(®)), which enables almost vibration-free operation, ideal for use with sensitive instrumentation. The design of our cell and cryostat allows for the study of systems at temperatures from 77 to 310 K and at pressures up to 250 bar. The CaF2 windows pass light from the mid-IR to the ultraviolet (UV), enabling a number of experiments to be performed, such as Raman, UV-visible absorption spectroscopy, and time-resolved techniques where sample excitation/probing using continuous wave or pulsed lasers is required. We demonstrate the capabilities of this cell by detailing two different applications: (i) the reactivity of a range of Group V-VII organometallic alkane complexes using time-resolved spectroscopy on the millisecond timescale and (ii) the gas-to-liquid phase transition of CO2 at low temperature, which is applicable to measurements associated with transportation issues related to carbon capture and storage.

  9. Evaluation of different grades of ginseng using Fourier-transform infrared and two-dimensional infrared correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Zhang, Yan-ling; Chen, Jian-bo; Lei, Yu; Zhou, Qun; Sun, Su-qin; Noda, Isao

    2010-06-01

    Ginseng is one of the most widely used herbal medicines which have many kinds of pharmaceutical values. The discrimination of grades of ginseng includes the cultivation types and the growth years herein. To evaluate the different grades of ginseng, the fibrous roots and rhizome roots of ginseng were analyzed by Fourier-transform infrared and two-dimensional infrared correlation spectroscopy in this paper. The fibrous root and rhizome root of ginseng have different content of starch, calcium oxalate and other components. For the fibrous roots of ginseng, mountain cultivation ginseng (MCG), garden cultivation ginseng (GCG) and transplanted cultivation ginseng (TCG) have clear difference in the infrared spectra and second derivative spectra in the range of 1800-400 cm -1, and clearer difference was observed in the range of 1045-1160 and 1410-1730 cm -1 in 2D synchronous correlation spectra. Three kinds of ginseng can be clustered very well by using SIMCA analysis on the basis of PCA as well. For the rhizome roots, the content of calcium oxalate and starch change with growth years in the IR spectra, and some useful procedure can be obtained by the analysis of 2D IR synchronous spectra in the range of 1050-1415 cm -1. Also, ginsengs cultivated in different growth years were clustered perfectly by using SIMCA analysis. The results suggested that different grades of ginseng can be well recognized using the mid-infrared spectroscopy assisted by 2D IR correlation spectroscopy, which provide the macro-fingerprint characteristics of ginseng in different parts and supplied a rapid, effective approach for the evaluation of the quality of ginseng.

  10. Fourier transform infrared microspectroscopy for the analysis of the biochemical composition of C. elegans worms

    PubMed Central

    Sheng, Ming; Gorzsás, András; Tuck, Simon

    2016-01-01

    ABSTRACT Changes in intermediary metabolism have profound effects on many aspects of C. elegans biology including growth, development and behavior. However, many traditional biochemical techniques for analyzing chemical composition require relatively large amounts of starting material precluding the analysis of mutants that cannot be grown in large amounts as homozygotes. Here we describe a technique for detecting changes in the chemical compositions of C. elegans worms by Fourier transform infrared microspectroscopy. We demonstrate that the technique can be used to detect changes in the relative levels of carbohydrates, proteins and lipids in one and the same worm. We suggest that Fourier transform infrared microspectroscopy represents a useful addition to the arsenal of techniques for metabolic studies of C. elegans worms. PMID:27073735

  11. Mix ratio measurements of pozzolanic blends by Fourier transform infrared-attenuated total reflectance method

    SciTech Connect

    Rebagay, T.V.; Dodd, D.A.

    1992-07-01

    The disposal of low-level radioactive liquid wastes at the Hanford Site near Richland, Washington, involves mixing the wastes with pozzolanic grout-forming solid blends. Checking the quality of each blend component and its mix ratio will ensure processibility of the blend and the long-term performance of the resulting waste grout. In earlier work at Hanford laboratories, Fourier transform infrared-transmission method (FTIR-TR) using KBr pellet was applied successfully in the analysis of blends consisting of cement, fly ash, and clays. This method involves time-consuming sample preparation resulting in slow turnaround for repetitive sampling. Because reflection methods do not require elaborate sample preparation, they have the potential to reduce turnaround analysis time. Neat samples may be examined making these methods attractive for quality control. This study investigates the capability of Fourier transform infrared-attenuated total reflectance method (FTIR-ATR) to analyze pozzolanic blends.

  12. Use of in situ Fourier transform infrared spectroscopy to study freezing and drying of cells.

    PubMed

    Wolkers, Willem F; Oldenhof, Harriëtte

    2015-01-01

    An infrared spectrum gives information about characteristic molecular vibrations of specific groups in molecules. Fourier transform infrared spectroscopy can be applied to study lipids and proteins in cells or tissues. Spectra can be collected during cooling, heating, or dehydration of a sample using a temperature-controlled sample holder or a sample holder for controlled dehydration. In the current chapter, acquisition and analysis of infrared spectra during cooling, warming, or dehydration is described. Spectra analysis involving assessment of specific band positions, areas, or ratios is described. Special emphasis is given on studying membrane phase behavior and protein denaturation in cells or tissues. In addition, methods are presented to determine the water-to-ice phase change during freezing, dehydration kinetics, and the glass transition temperature of amorphous systems.

  13. Stress degradation studies of nelfinavir mesylate by Fourier transform infrared spectroscopy.

    PubMed

    Singh, Parul; Mehrotra, Ranjana; Bakhshi, A K

    2010-11-02

    Nelfinavir mesylate is the first nonpeptidic protease inhibitor available in pediatric formulation. In the present paper the stability of nelfinavir mesylate under different stress conditions is evaluated using Fourier transform infrared spectroscopy. The drug is subjected to thermal degradation, photodegradation, acid hydrolysis, base hydrolysis and oxidation as per ICH guidelines. Differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), X-ray diffraction (XRD) and high performance liquid chromatography (HPLC) are carried out to support the implementation of infrared spectroscopy for the stability studies of nelfinavir mesylate. Significant changes are observed in the IR spectra collected after exposing the drug to thermal radiations, acid and base hydrolysis and oxidative degradation. No change is observed in the spectra of the drug after exposing it to sunlight indicating the good photostability of nelfinavir mesylate. The results of infrared spectroscopy agree well with that of other complementary techniques as DSC, TGA, XRD and HPLC. Copyright (c) 2010 Elsevier B.V. All rights reserved.

  14. Fourier Transform Infrared Spectroscopic Studies Of Wheat In The Mid Infrared

    NASA Astrophysics Data System (ADS)

    Olinger, Jill M.; Griffiths, Peter R.

    1989-12-01

    Official grain standards of the United States state that wheat may be divided into seven classes which are: Durum, Red Durum, Hard Red Spring, Hard Red Winter, Soft Red Winter, White, and Mixed.1 Most end uses of wheat involve converting the grain into flour through one of a variety of grinding methods. The quality of wheat-based products is often very dependent upon the type or class of wheat which was used to make the flour. Pasta products, for example, are made almost exclusively from the flour of durum wheats, which are the hardest of the wheats listed above. The highest quality breads are produced using flour from wheats classed as hard, whereas cakes, cookies and pastries are considered best when flour from wheats classed as soft are used. It is obvious then that the capability of determining the class of a particular wheat, especially with respect to hardness, is of economic importance to growers, processors, and merchants of wheat and wheat products. Hardness has been measured in many different ways 2-5 but, as of yet, no one method has become the method of choice. This paper reports on the use of principal components analysis (PCA) of mid infrared diffuse reflectance (DR) spectra of diluted ground wheats to aid in the classification of those wheats with respect to their hardness. The theory and mathematics involved in a principal component analysis have been described elsewhere.9

  15. Metabolic fingerprinting of lichen Usnea baileyi by Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Bakar, Siti Zaharah Abu; Latip, Jalifah; bin Din, Laily; Samsuddin, Mohd Wahid

    2014-09-01

    The lichen Usnea baileyi collected from different environments was characterised using Fourier transform infrared spectroscopy. This preliminary study was done to determine the effects of different environment populations on U. baileyi chemical composition. Results showed that the absorbance peaks of Golf Course 2 (GCU2) are more intense compared to Taman Awana (TA), Jalan Awana (JA) and Jalan Gohtong (JG). U. baileyi contains of dibenzofurans, depsides, depsidones, xanthones and terpenoids.

  16. 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.

  17. Fourier transform infrared spectroscopic study of intact cells of the nitrogen-fixing bacterium Azospirillum brasilense

    NASA Astrophysics Data System (ADS)

    Kamnev, A. A.; Ristić, M.; Antonyuk, L. P.; Chernyshev, A. V.; Ignatov, V. V.

    1997-06-01

    The data of Fourier transform infrared (FTIR) spectroscopic measurements performed on intact cells of the soil nitrogen-fixing bacterium Azospirillum brasilense grown in a standard medium and under the conditions of an increased metal uptake are compared and discussed. The structural FTIR information obtained is considered together with atomic absorption spectrometry (AAS) data on the content of metal cations in the bacterial cells. Some methodological aspects concerning preparation of bacterial cell samples for FTIR measurements are also discussed.

  18. The characterisation of pluripotent and multipotent stem cells using Fourier transform infrared microspectroscopy.

    PubMed

    Cao, Julie; Ng, Elizabeth S; McNaughton, Donald; Stanley, Edouard G; Elefanty, Andrew G; Tobin, Mark J; Heraud, Philip

    2013-08-26

    Fourier transform infrared (FTIR) microspectroscopy shows potential as a benign, objective and rapid tool to screen pluripotent and multipotent stem cells for clinical use. It offers a new experimental approach that provides a holistic measurement of macromolecular composition such that a signature representing the internal cellular phenotype is obtained. The use of this technique therefore contributes information that is complementary to that acquired by conventional genetic and immunohistochemical methods.

  19. Lime kiln source characterization: Lime manufacturing industry Fourier transform infrared spectroscopy. Final report

    SciTech Connect

    Toney, M.L.

    1999-07-01

    The purpose of this testing program is to obtain uncontrolled and controlled hydrogen chloride (HCl) and speciated hydrocarbon Hazardous Air Pollutants (HAPs) emissions data from lime production plants to support a national emission standard for hazardous air pollutants (NESHAP). This report presents data from the Fourier Transform Infrared Spectroscopy (FTIR) measurements. FTIR source testing was conducted for the following purposes: Quantify HCl emission levels; and Gather screening (i.e., qualitative) data on other HAP emissions.

  20. The Characterisation of Pluripotent and Multipotent Stem Cells Using Fourier Transform Infrared Microspectroscopy

    PubMed Central

    Cao, Julie; Ng, Elizabeth S.; McNaughton, Donald; Stanley, Edouard G.; Elefanty, Andrew G.; Tobin, Mark J.; Heraud, Philip

    2013-01-01

    Fourier transform infrared (FTIR) microspectroscopy shows potential as a benign, objective and rapid tool to screen pluripotent and multipotent stem cells for clinical use. It offers a new experimental approach that provides a holistic measurement of macromolecular composition such that a signature representing the internal cellular phenotype is obtained. The use of this technique therefore contributes information that is complementary to that acquired by conventional genetic and immunohistochemical methods. PMID:24065090

  1. Content measurement of textile mixture by Fourier transform near infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Liu, Li; Yan, Li; Xie, Yaocheng; Li, Songzhang; Xia, Ge; Zhou, Libin

    2009-11-01

    A new method for accurate measurement of content of textile mixture based on Fourier transform near infrared spectroscopy is put forward. The near infrared spectra of 56 samples with different cotton and polyester contents were obtained, in which 41 samples, 10 samples and 5 samples were used for the calibration set, validation set and prediction set respectively. The wavelet transform (WT) was utilized for the spectra data compression. From the linear and nonlinear perspective, multivariable linear regression (MLR) model based on the Lambert - Beer's law and back propagation (BP) neural network model based on WT were developed. It indicates that the prediction accuracy of WT-ca3-BP network model is 2% for calibration sample and 4% for validation sample, which is much higher than the MLR model and is suitable for the prediction of unknown samples. On the basis of not changing the structure of the WT-ca3-BP network model, calibration and validation samples were utilized fully to be re-set to new calibration samples, which upgraded this model. The upgraded WT-ca3-BP network model was applied to predict unknown samples. Experimental results show that this approach based on Fourier transform Near Infrared Spectroscopy can be used to quantitative analysis for textile fiber.

  2. Fourier transform spectroscopic imaging using an infrared focal-plane array detector.

    PubMed

    Lewis, E N; Treado, P J; Reeder, R C; Story, G M; Dowrey, A E; Marcott, C; Levin, I W

    1995-10-01

    A powerful new mid-infrared spectroscopic chemical imaging technique combining step-scan Fourier transform Michelson interferometry with indium antimonide focal-plane array (FPA) image detection is described. The coupling of an infrared focal-plane array detector to an interferometer provides an instrumental multiplex/multichannel advantage. Specifically, the multiple detector elements enable spectra at all pixels to be collected simultaneously, while the interferometer portion of the system allows all the spectral frequencies to be measured concurrently. With this method of mid-infrared spectroscopic imaging, the fidelity of the generated spectral images is limited only by the number of pixels on the FPA detector, and only several seconds of starting time is required for spectral image acquisition. This novel, high-definition technique represents the future of infrared chemical imaging analysis, a new discipline within the chemical and material sciences, which combines the capability of spectroscopy for molecular analysis with the power of visualization. In particular, chemical imaging is broadly applicable for noninvasive, molecular characterization of heterogeneous materials, since all solid-state materials exhibit chemical nonuniformity that exists either by design or by development during the course of material preparation or fabrication. Imaging, employing Raman and infrared spectroscopy, allows the precise characterization of the chemical composition, domain structure, and chemical architecture of a variety of substances. This information is often crucial to a wide range of activities, extending from the fabrication of new materials to a basic understanding of biological samples. In this study, step-scan imaging principles, instrument design details, and infrared chemical imaging results are presented. Since the prospect of performing high-resolution and high-definition mid-infrared chemical imaging very rapidly has been achieved with the step-scan approach

  3. Identification of geographical origin of Lignosus samples using Fourier transform infrared and two-dimensional infrared correlation spectroscopy

    NASA Astrophysics Data System (ADS)

    Choong, Yew-Keong; Xu, Chang-Hua; Lan, Jin; Chen, Xiang-Dong; Jamal, Jamia Azdina

    2014-07-01

    Lignosus spp. is a medicinal mushroom that has been used as a folk remedy for 'clearing heat', eliminating phlegm, 'moistening the lungs' and as an anti-breast cancer agent. The objective of this study was to identify the active chemical constituents of the mushroom limited number of sample by using Fourier transform infrared (FTIR) and two-dimensional correlation Fourier transform infrared spectroscopy (2DIR). The sample M26/08 was purchased from a Chinese medicine shop in Kuala Lumpur, while M49/07 and M23/08 were collected from Semenyih and Kuala Lipis respectively. The three samples have strong absorption peaks corresponding to the stretching vibration of conjugated carbonyl Cdbnd O group. Both fresh sample M49/07 and M23/08 showed an identical peak of 1655 cm-1, whereby M26/08 contained stretching vibration of 1648 cm-1. The peaks from 1260 cm-1 onwards were assignation of carbohydrate content including saccharides. Spectrum of M26/08 showed region from 1260 cm-1 to 950 cm-1 which was 99.4% similar to M23/08. The chemical constitutes of M26/08 and M23/08 were closely correlated (r = 0.97), whereas the correlation coefficient of M26/08 and M49/07 was 0.94. The use of second derivative and 2DIR spectroscopy enhanced the distinct differences to a more significant level. Although the geographical origin of M26/08 was unknown, its origin was determined by comparing with M49/07 and M23/08. The visual and colorful 2DIR spectra provided dynamic structural information of the chemical components analyzed and demonstrated a powerful and useful approach using the spectroscopy of different samples.

  4. Identification and characterization of salmonella serotypes using DNA spectral characteristics by fourier transform infrared (FT-IR) spectroscopy

    USDA-ARS?s Scientific Manuscript database

    Analysis of DNA samples of Salmonella serotypes (Salmonella Typhimurium, Salmonella Enteritidis, Salmonella Infantis, Salmonella Heidelberg and Salmonella Kentucky) were performed using Fourier transform infrared spectroscopy (FT-IR) spectrometer by placing directly in contact with a diamond attenua...

  5. Measurement of nitrogen content in a gas mixture by transforming the nitrogen into a substance detectable with nondispersive infrared detection

    DOEpatents

    Owen, Thomas E.; Miller, Michael A.

    2007-03-13

    A method of determining the amount of nitrogen in a gas mixture. The constituent gases of the mixture are dissociated and transformed to create a substance that may measured using nondispersive infrared adsorption techniques.

  6. Measurement of nitrogen content in a gas mixture by transforming the nitrogen into a substance detectable with nondispersive infrared detection

    DOEpatents

    Owen, Thomas E.; Miller, Michael A.

    2010-08-24

    A method of determining the amount of nitrogen in a gas mixture. The constituent gases of the mixture are dissociated and transformed to create a substance that may measured using nondispersive infrared adsorption techniques.

  7. An In Situ Surface Fourier Transform Infrared Study of the Adsorption of Isoquinoline at a Stationary Mercury Electrode

    DTIC Science & Technology

    1988-07-15

    Infrared Study of the Adsorption of Isoquinoline at a Stationary Mercury Electrode by DJ. Blackwood and S. Pons Prepared for publication in J...Secunt ClaMwfkation) An in situ Surface Fourier Transform Infrared Study of the Adsorption of Isoquinoline at a Stationary Mercury Electrode D.lc...SUBJECT TERMS (Continue on roverse if necessary and identify by block ’e’ 9ELD I GROUP I SUB-GROUP infrared spectroelectrochemistry ,adsorption, mercury I

  8. [Preliminary study on identification of heroin from different route with clustering analysis by fourier transform infrared spectroscopy].

    PubMed

    Cai, Xi-lan; Wu, Guo-ping

    2007-12-01

    In the present paper, using Fourier transform infrared (FTIR) absorption spectrometry, the characteristic peaks of fingerprint infrared spectra of heroin samples from different routes were identified with clustering analysis successfully. It is a very fast, simple and reliable method. That is to say, a new method for the discrimination of heroin seizured from different routes is provided.

  9. Fourier transform infrared absorption spectroscopy characterization of gaseous atmospheric pressure plasmas with 2 mm spatial resolution.

    PubMed

    Laroche, G; Vallade, J; Bazinette, R; van Nijnatten, P; Hernandez, E; Hernandez, G; Massines, F

    2012-10-01

    This paper describes an optical setup built to record Fourier transform infrared (FTIR) absorption spectra in an atmospheric pressure plasma with a spatial resolution of 2 mm. The overall system consisted of three basic parts: (1) optical components located within the FTIR sample compartment, making it possible to define the size of the infrared beam (2 mm × 2 mm over a path length of 50 mm) imaged at the site of the plasma by (2) an optical interface positioned between the spectrometer and the plasma reactor. Once through the plasma region, (3) a retro-reflector module, located behind the plasma reactor, redirected the infrared beam coincident to the incident path up to a 45° beamsplitter to reflect the beam toward a narrow-band mercury-cadmium-telluride detector. The antireflective plasma-coating experiments performed with ammonia and silane demonstrated that it was possible to quantify 42 and 2 ppm of these species in argon, respectively. In the case of ammonia, this was approximately three times less than this gas concentration typically used in plasma coating experiments while the silane limit of quantification was 35 times lower. Moreover, 70% of the incoming infrared radiation was focused within a 2 mm width at the site of the plasma, in reasonable agreement with the expected spatial resolution. The possibility of reaching this spatial resolution thus enabled us to measure the gaseous precursor consumption as a function of their residence time in the plasma.

  10. Macromolecular Concentrations in Bovine Nasal Cartilage by Fourier Transform Infrared Imaging and Principal Component Regression

    PubMed Central

    Yin, Jianhua; Xia, Yang

    2011-01-01

    Fourier transform infrared imaging (FT-IRI) technique and principal component regression (PCR) method were used to quantitatively determine collagen and proteoglycan concentrations in bovine nasal cartilage (BNC). An infrared spectral library was first established by obtaining eleven infrared spectra from a series of collagen and chondroitin 6-sulphate mixed in different ratios. FT-IR images were obtained from 6 μm thick sections of BNC specimens at 6.25 μm pixel size. The spectra from the FT-IR images were imported into a PCR program to obtain the relative concentrations of collagen and proteoglycan in BNC, based on the spectral library of pure chemicals. These PCR-determined concentrations agreed with the molecular concentrations determined biochemically using an enzyme digestion assay. Use of the imaging approach revealed that proteoglycan loss in the specimens occurs first at the surface of the tissue block when compared with the middle portion of the tissue block. The quantitative correlation of collagen and proteoglycan revealed that their infrared absorption peak-areas at 1338 and 1072-855 cm−1 can only be used as qualitative indicators of the molecular contents. The use of PCR in FT-IRI offers an accurate tool to spatially determine the distributions of macromolecular concentration in cartilage. PMID:21073787

  11. Fourier transform infrared spectroscopy as a tool to study farmed and wild sea bass lipid composition.

    PubMed

    Vidal, Natalia P; Goicoechea, Encarnación; Manzanos, María J; Guillén, María D

    2014-05-01

    The lipids of 16 farmed and wild European sea bass (Dicentrarchus labrax) samples were studied by Fourier transform infrared (FTIR) spectroscopy. The spectroscopic parameters which would be useful when distinguishing between both fish origins were analysed. It was shown, for the first time, that the frequency and the ratio between the absorbance of certain bands are efficient and reliable authentication tools for the origin of sea bass. Furthermore, relationships between infrared data and fish lipids composition referring to the molar percentage or concentration of certain acyl groups were also studied. It was proved that some infrared spectroscopic data (the frequency of certain bands or the ratio of the absorbance of others), are very closely related to the composition of sea bass lipids. It was shown for the first time that certain infrared spectroscopic data could predict, with a certain degree of approximation, the molar percentage, or concentration, of omega-3, docosahexaenoic (DHA) and di-unsaturated omega-6 (linoleic) in sea bass lipids. The consistency of the results confirms the usefulness of FTIR spectroscopy to detect frauds regarding sea bass origin, and to provide important compositional data about sea bass lipids from the nutritional and technological point of view. © 2013 Society of Chemical Industry.

  12. Fourier transform infrared absorption spectroscopy characterization of gaseous atmospheric pressure plasmas with 2 mm spatial resolution

    SciTech Connect

    Laroche, G.; Vallade, J.; Bazinette, R.; Hernandez, E.; Hernandez, G.; Massines, F.; Nijnatten, P. van

    2012-10-15

    This paper describes an optical setup built to record Fourier transform infrared (FTIR) absorption spectra in an atmospheric pressure plasma with a spatial resolution of 2 mm. The overall system consisted of three basic parts: (1) optical components located within the FTIR sample compartment, making it possible to define the size of the infrared beam (2 mm Multiplication-Sign 2 mm over a path length of 50 mm) imaged at the site of the plasma by (2) an optical interface positioned between the spectrometer and the plasma reactor. Once through the plasma region, (3) a retro-reflector module, located behind the plasma reactor, redirected the infrared beam coincident to the incident path up to a 45 Degree-Sign beamsplitter to reflect the beam toward a narrow-band mercury-cadmium-telluride detector. The antireflective plasma-coating experiments performed with ammonia and silane demonstrated that it was possible to quantify 42 and 2 ppm of these species in argon, respectively. In the case of ammonia, this was approximately three times less than this gas concentration typically used in plasma coating experiments while the silane limit of quantification was 35 times lower. Moreover, 70% of the incoming infrared radiation was focused within a 2 mm width at the site of the plasma, in reasonable agreement with the expected spatial resolution. The possibility of reaching this spatial resolution thus enabled us to measure the gaseous precursor consumption as a function of their residence time in the plasma.

  13. Some advances in Fourier transform infrared transflection analysis and potential applications in forensic chemistry.

    PubMed

    Koçak, A; Lucania, J P; Berets, S L

    2009-05-01

    The transflection technique offers significant potential for both qualitative and quantitative analysis in the mid-infrared region. The higher sensitivity for bands in the mid-infrared provides a distinct advantage over the lower absorbance values typically encountered in the near-infrared region. Other advantages, such as small sample size and little sample preparation, make this technique a good candidate for the analysis of forensic substances. Small amounts of illegal drugs such as cocaine can be reliably and nondestructively identified with little or no sample preparation. With the approach to transflection described in this paper, single grains can be quickly identified by simply placing the sample on a specially designed substrate and recording the Fourier transform infrared (FT-IR) spectrum. Transflection was applied to the qualitative analysis of aqueous solutions and solid particles using relatively simple equipment in conjunction with a commercially available diffuse reflection accessory. Improvements in both equipment and technique are discussed. Extensions of the equipment into two new forms, with potential uses in proteomics and forensics, are introduced.

  14. Identification of Fourier transform infrared photoacoustic spectral features for detection of Aspergillus flavus infection in corn.

    PubMed

    Gordon, S H; Schudy, R B; Wheeler, B C; Wicklow, D T; Greene, R V

    1997-04-01

    Aspergillus flavus and other pathogenic fungi display typical infrared spectra which differ significantly from spectra of substrate materials such as corn. On this basis, specific spectral features have been identified which permit detection of fungal infection on the surface of corn kernels by photoacoustic infrared spectroscopy. In a blind study, ten corn kernels showing bright greenish yellow fluorescence (BGYF) in the germ or endosperm and ten BGYF-negative kernels were correctly classified as infected or not infected by Fourier transform infrared photoacoustic spectroscopy. Earlier studies have shown that BGYF-positive kernels contain the bulk of the aflatoxin contaminating grain at harvest. Ten major spectral features, identified by visual inspection of the photoacoustic spectra of A. flavus mycelium grown in culture versus uninfected corn, were interpreted and assigned by theoretical comparisons of the relative chemical compositions of fungi and corn. The spectral features can be built into either empirical or knowledge-based computer models (expert systems) for automatic infrared detection and segregation of grains or kernels containing aflatoxin from the food and feed supply.

  15. Fourier transform infrared spectroscopy quantitative analysis of SF6 partial discharge decomposition components.

    PubMed

    Zhang, Xiaoxing; Liu, Heng; Ren, Jiangbo; Li, Jian; Li, Xin

    2015-02-05

    Gas-insulated switchgear (GIS) internal SF6 gas produces specific decomposition components under partial discharge (PD). By detecting these characteristic decomposition components, such information as the type and level of GIS internal insulation deterioration can be obtained effectively, and the status of GIS internal insulation can be evaluated. SF6 was selected as the background gas for Fourier transform infrared spectroscopy (FTIR) detection in this study. SOF2, SO2F2, SO2, and CO were selected as the characteristic decomposition components for system analysis. The standard infrared absorption spectroscopy of the four characteristic components was measured, the optimal absorption peaks were recorded and the corresponding absorption coefficient was calculated. Quantitative detection experiments on the four characteristic components were conducted. The volume fraction variation trend of four characteristic components at different PD time were analyzed. And under five different PD quantity, the quantitative relationships among gas production rate, PD time, and PD quantity were studied.

  16. Reference sample method reduces the error caused by variable cryosection thickness in Fourier transform infrared imaging.

    PubMed

    Rieppo, Jarno; Hyttinen, Mika M; Jurvelin, Jukka S; Helminen, Heikki J

    2004-01-01

    Fourier transform infrared imaging (FT-IRI) is a novel technique for characterization of the biochemical composition of biological tissues, e.g., articular cartilage. The use of cryosections is preferred in FT-IRI. Unfortunately, significant variation in section thickness often impairs the suitability of cryosections for quantitative FT-IRI analysis. The present study introduces an inexpensive reference sample method for quantitative analysis. In this technique, specimen absorption is normalized with that of nitrocellulose membrane embedded and cryosectioned with the sample. Mean variation of the infrared absorption in cartilage specimens was 11.5%, 12.1%, and 20.6% for 5 microm, 10 microm, and 14 microm thick sections, respectively, without normalization. Normalization reduced the variation to 5.2%, 4.0%, and 4.6% for the same sections, respectively. The normalization method enables usage of cryosections for quantitative work and significantly reduces the cost and time needed for FT-IRI analysis.

  17. Fourier transform infrared spectroscopy techniques for the analysis of drugs of abuse

    NASA Astrophysics Data System (ADS)

    Kalasinsky, Kathryn S.; Levine, Barry K.; Smith, Michael L.; Magluilo, Joseph J.; Schaefer, Teresa

    1994-01-01

    Cryogenic deposition techniques for Gas Chromatography/Fourier Transform Infrared (GC/FT-IR) can be successfully employed in urinalysis for drugs of abuse with detection limits comparable to those of the established Gas Chromatography/Mass Spectrometry (GC/MS) technique. The additional confidence of the data that infrared analysis can offer has been helpful in identifying ambiguous results, particularly, in the case of amphetamines where drugs of abuse can be confused with over-the-counter medications or naturally occurring amines. Hair analysis has been important in drug testing when adulteration of urine samples has been a question. Functional group mapping can further assist the analysis and track drug use versus time.

  18. Balloon-borne, He-cooled Fourier transform spectrometer for far infrared astronomy

    NASA Astrophysics Data System (ADS)

    Campbell, M. F.; Drapatz, S.

    1985-02-01

    Mounting a prototype version of the helium cooled German Infrared Laboratory (GIRL) spacelab Fourier transform spectrometer (FTS) on a balloon borne 1 m infrared telescope, and on a three-axis stabilized platform is proposed. The Michelson FTS utilizes both outputs. A Fabry-Perot masking filter passes radiation to the FTS only in bands containing lines of astrophysical interest. The reduction of the telescope atmospheric background radiation by the masking filters, and elimination of internal radiation of the FTS due to its low temperature allow operation within the passband of each masking filter at a level where multiplex advantage is achieved over single resolution element spectrometers (Fabry-Perots, gratings) of generally attainable efficiency. An FTS seems to perform better than expected under high background conditions.

  19. Gastric cancer differentiation using Fourier transform near-infrared spectroscopy with unsupervised pattern recognition

    NASA Astrophysics Data System (ADS)

    Yi, Wei-song; Cui, Dian-sheng; Li, Zhi; Wu, Lan-lan; Shen, Ai-guo; Hu, Ji-ming

    2013-01-01

    The manuscript has investigated the application of near-infrared (NIR) spectroscopy for differentiation gastric cancer. The 90 spectra from cancerous and normal tissues were collected from a total of 30 surgical specimens using Fourier transform near-infrared spectroscopy (FT-NIR) equipped with a fiber-optic probe. Major spectral differences were observed in the CH-stretching second overtone (9000-7000 cm-1), CH-stretching first overtone (6000-5200 cm-1), and CH-stretching combination (4500-4000 cm-1) regions. By use of unsupervised pattern recognition, such as principal component analysis (PCA) and cluster analysis (CA), all spectra were classified into cancerous and normal tissue groups with accuracy up to 81.1%. The sensitivity and specificity was 100% and 68.2%, respectively. These present results indicate that CH-stretching first, combination band and second overtone regions can serve as diagnostic markers for gastric cancer.

  20. Fourier transform infrared spectroscopy quantitative analysis of SF6 partial discharge decomposition components

    NASA Astrophysics Data System (ADS)

    Zhang, Xiaoxing; Liu, Heng; Ren, Jiangbo; Li, Jian; Li, Xin

    2015-02-01

    Gas-insulated switchgear (GIS) internal SF6 gas produces specific decomposition components under partial discharge (PD). By detecting these characteristic decomposition components, such information as the type and level of GIS internal insulation deterioration can be obtained effectively, and the status of GIS internal insulation can be evaluated. SF6 was selected as the background gas for Fourier transform infrared spectroscopy (FTIR) detection in this study. SOF2, SO2F2, SO2, and CO were selected as the characteristic decomposition components for system analysis. The standard infrared absorption spectroscopy of the four characteristic components was measured, the optimal absorption peaks were recorded and the corresponding absorption coefficient was calculated. Quantitative detection experiments on the four characteristic components were conducted. The volume fraction variation trend of four characteristic components at different PD time were analyzed. And under five different PD quantity, the quantitative relationships among gas production rate, PD time, and PD quantity were studied.

  1. Fourier-transform infrared spectroscopy (FTIR) analysis of triclinic and hexagonal birnessites.

    PubMed

    Ling, Florence T; Post, Jeffrey E; Heaney, Peter J; Kubicki, James D; Santelli, Cara M

    2017-05-05

    The characterization of birnessite structures is particularly challenging for poorly crystalline materials of biogenic origin, and a determination of the relative concentrations of triclinic and hexagonal birnessite in a mixed assemblage has typically required synchrotron-based spectroscopy and diffraction approaches. In this study, Fourier-transform infrared spectroscopy (FTIR) is demonstrated to be capable of differentiating synthetic triclinic Na-birnessite and synthetic hexagonal H-birnessite. Furthermore, IR spectral deconvolution of peaks resulting from MnO lattice vibrations between 400 and 750cm(-1) yield results comparable to those obtained by linear combination fitting of synchrotron X-ray absorption fine structure (EXAFS) data when applied to known mixtures of triclinic and hexagonal birnessites. Density functional theory (DFT) calculations suggest that an infrared absorbance peak at ~1628cm(-1) may be related to OH vibrations near vacancy sites. The integrated intensity of this peak may show sensitivity to vacancy concentrations in the Mn octahedral sheet for different birnessites.

  2. High-definition Fourier transform infrared spectroscopic imaging of breast tissue

    NASA Astrophysics Data System (ADS)

    Leslie, L. Suzanne; Kadjacsy-Balla, Andre; Bhargava, Rohit

    2015-03-01

    Breast cancer diagnosis relies on staining serial sections of a biopsy in a process that can be time intensive and costly. Fourier transform infrared imaging (FT-IR) is a non-destructive, label-free chemical imaging technique that uses the vibrational structure of the biological molecules of the sample to provide contrast for images at any absorption peak in the mid-infrared. The full potential of spectroscopic imaging has been limited by the spatial resolution provided by most commercial instruments. By increasing the magnification and numerical aperture of the microscope, image pixel sizes on the order of 1.1 micron can be achieved, allowing HD FT-IR spectroscopic imaging to provide high quality images that could aid in histopathology, diagnosis, and studies of breast cancer progression.

  3. Preliminary study on diffuse axonal injury by Fourier transform infrared spectroscopy histopathology imaging.

    PubMed

    Yang, Tiantong; He, Guanglong; Zhang, Xiang; Chang, Lin; Zhang, Haidong; Ripple, Mary G; Fowler, David R; Li, Ling

    2014-01-01

    The objective of this study was to evaluate the application of Fourier transform infrared (FTIR) spectroscopy for detecting diffuse axonal injury (DAI) in a mouse model. Brain tissues from DAI mouse model were prepared with H&E, silver, and β-amyloid precursor protein (β-APP) immunohistochemistry stains and were also studied with FTIR. The infrared spectrum images showed high absorption of amide II in the subcortical white matter of the experimental mouse brain, while there was no obvious expression of amide II in the control mouse brain. The areas with high absorption of amide II were in the same distribution as the DAI region confirmed by the silver and β-APP studies. The result suggests that high absorption of amide II correlates with axonal injury. The use of FTIR imaging allows the biochemical changes associated with DAI pathologies to be detected in the tissues, thus providing an important adjunct method to the current conventional pathological diagnostic techniques.

  4. Differentiation of neotropical fish species with statistical analysis of fourier transform infrared photoacoustic spectroscopy data.

    PubMed

    Almeida, Francylaine S; Lima, Sandro M; Andrade, Luis H C; Súarez, Yzel R

    2012-07-01

    Fourier transform infrared photoacoustic spectroscopy (FTIR-PAS) was applied to nineteen fish species in Brazil's Upper Paraná River basin to identify differences in the structural composition of their scales. To differentiate the species, a canonical discriminant analysis was used to indicate the most important absorption peaks in the mid-infrared region. Significant differences were found in the chemical composition of scales among the studied fish species, with Wilk's lambda = 5.2 × 10(-6), F((13,18,394)) = 37.57, and P < 0.001, indicating that O-CH(2) wag at 1396 cm(-1) can be used as a biomarker of this species group. The species could be categorized into four groups according to phylogenetic similarity, suggesting that the O-CH(2) 1396 cm(-1) absorbance is related to the biological traits of each species. This procedure can also be used to complement evolutionary studies.

  5. Comprehensive Infrared Study of Tetryl, Dinitrotoluene, and Trinitrotoluene Compounds.

    PubMed

    Puiu, Adriana; Giubileo, Gianfranco; Cesaro, Stella Nunziante; Bencivenni, Luigi

    2015-12-01

    The present work describes an experimental and theoretical study of energetic materials used for detecting explosives in order to prevent terrorist actions, as well as for de-mining projects. Particular attention was devoted to examining the infrared absorption spectroscopy of classic explosives in order to create a useful mobile apparatus for on-field detection of explosives. This paper reports the vibrational absorption spectra of tetryl, dinitrotoluene, and trinitrotoluene molecules approached using two different spectroscopic techniques, Fourier transform infrared spectroscopy (FT-IR) and laser photoacoustic spectroscopy (LPAS). Diffuse reflectance Fourier transform infrared spectra of all samples were analyzed in a very wide spectral range (400-7500 cm(-1)) showing for the first time the existence of weak absorption bands attributable to overtones or combination bands, while laser photoacoustic spectroscopy spectra have been investigated in the fingerprint region of organic compounds that share the CO2 laser emission range (~920-1100 cm(-1)). The Fourier transform infrared spectra of both matrix isolated dinitrotoluenes have been also investigated. The theoretical treatment of tetryl is reported for the first time.

  6. Monitoring breast cancer treatment using a Fourier transform infrared spectroscopy-based computational model.

    PubMed

    Depciuch, J; Kaznowska, E; Golowski, S; Koziorowska, A; Zawlik, I; Cholewa, M; Szmuc, K; Cebulski, J

    2017-09-05

    Breast cancer affects one in four women, therefore, the search for new diagnostic technologies and therapeutic approaches is of critical importance. This involves the development of diagnostic tools to facilitate the detection of cancer cells, which is useful for assessing the efficacy of cancer therapies. One of the major challenges for chemotherapy is the lack of tools to monitor efficacy during the course of treatment. Vibrational spectroscopy appears to be a promising tool for such a purpose, as it yields Fourier transformation infrared (FTIR) spectra which can be used to provide information on the chemical composition of the tissue. Previous research by our group has demonstrated significant differences between the infrared spectra of healthy, cancerous and post-chemotherapy breast tissue. Furthermore, the results obtained for three extreme patient cases revealed that the infrared spectra of post-chemotherapy breast tissue closely resembles that of healthy breast tissue when chemotherapy is effective (i.e., a good therapeutic response is achieved), or that of cancerous breast tissue when chemotherapy is ineffective. In the current study, we compared the infrared spectra of healthy, cancerous and post-chemotherapy breast tissue. Characteristic parameters were designated for the obtained spectra, spreading the function of absorbance using the Kramers-Kronig transformation and the best fit procedure to obtain Lorentz functions, which represent components of the bands. The Lorentz function parameters were used to develop a physics-based computational model to verify the efficacy of a given chemotherapy protocol in a given case. The results obtained using this model reflected the actual patient data retrieved from medical records (health improvement or no improvement). Therefore, we propose this model as a useful tool for monitoring the efficacy of chemotherapy in patients with breast cancer. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. Fourier transform infrared vibrational spectroscopic imaging: integrating microscopy and molecular recognition.

    PubMed

    Levin, Ira W; Bhargava, Rohit

    2005-01-01

    The recent development of Fourier transform infrared (FTIR) spectroscopic imaging has enhanced our capability to examine, on a microscopic scale, the spatial distribution of vibrational spectroscopic signatures of materials spanning the physical and biomedical disciplines. Recent activity in this emerging area has concentrated on instrumentation development, theoretical analyses to provide guidelines for imaging practice, novel data processing algorithms, and the introduction of the technique to new fields. To illustrate the impact and promise of this spectroscopic imaging methodology, we present fundamental principles of the technique in the context of FTIR spectroscopy and review new applications in various venues ranging from the physical chemistry of macromolecular systems to the detection of human disease.

  8. Fourier transform near-infrared spectrometer using a corner-cube integrated prism scanning interferometer.

    PubMed

    Kiyokura, Takanori; Ito, Takahiro; Sawada, Renshi

    2004-12-01

    This paper describes a Fourier transform (FT) near-infrared spectrometer that uses an integrated prism scanning interferometer whose optical paths are stabilized by corner cubes. A combination of corner cubes and a retroreflection mirror, which is sometimes used in the conventional interferometer for FT spectrometers, is adopted and adapted to the integrated prism scanning interferometer through a special design. Without any degradation of spectroscopic properties, the optical path in the interferometer is highly stabilized and the moving distance of the stage is halved. These advantages provide a robust and portable FT spectrometer for field use.

  9. Fourier Transform Infrared Spectroscopic Analysis Of Plastic Capsule Materials Exposed To Deuterium-Tritium (DT) Gas

    SciTech Connect

    Schoonover, J R; Steckle, Jr., W P; Elliot, N; Ebey, P S; Nobile, A; Nikroo, A; Cook, R C; Letts, S A

    2005-06-16

    Planar samples of varying thicknesses of both CH and CD glow discharge polymer have been measured with Fourier transform infrared (FTIR) spectroscopy before and after exposure to deuterium-tritium (DT) gas at elevated temperature and pressure. Planar samples of polyimide films made from both hydrogenated and deuterated precursors have also been examined by FTIR before and after DT exposure. The post-exposure FTIR spectra demonstrated no measurable exchange of hydrogen with deuterium or tritium for either polymer. Evidence for oxidation of the glow discharge polymer due to atmospheric oxygen was the only chemical change indicated by the FTIR data.

  10. HIGH-RESOLUTION FOURIER TRANSFORM SPECTROSCOPY OF Nb i IN THE NEAR-INFRARED

    SciTech Connect

    Er, A.; Güzelçimen, F.; Başar, Gö.; Öztürk, I. K.; Tamanis, M.; Ferber, R.; Kröger, S. E-mail: sophie.kroeger@htw-berlin.de

    2015-11-15

    In this study, a Fourier Transform spectrum of Niobium (Nb) is investigated in the near-infrared spectral range from 6000 to 12,000 cm{sup −1} (830–1660 nm). The Nb spectrum is produced using a hollow cathode discharge lamp in an argon atmosphere. Both Nb and Ar spectral lines are visible in the spectrum. A total of 110 spectral lines are assigned to the element Nb. Of these lines, 90 could be classified as transitions between known levels of atomic Nb. From these classified Nb i transitions, 27 have not been listed in literature previously. Additionally, 8 lines are classified for the first time.

  11. Fourier transform infrared spectrum of the radical cation of beta-carotene photoinduced in photosystem II.

    PubMed

    Noguchi, T; Mitsuka, T; Inoue, Y

    1994-12-19

    A Fourier-transform infrared (FTIR) spectrum of the radical cation of beta-carotene photoinduced in photosystem II (PSII) membranes was obtained at 80K under oxidizing conditions, by utilizing the light-induced FTIR difference technique. Formation of the beta-carotene cation was monitored with the electronic absorption band at 993 nm. An FTIR spectrum of a chemically-generated beta-carotene cation in chloroform was also measured and compared with the spectrum of PSII. Since the FTIR bands of carotenoid cation have characteristic features with strong intensities, they can be useful markers in studying the reaction of carotenoid in PSII.

  12. Fourier transform infrared spectroscopic characterization of grafting of 3-aminopropyl silanol onto aluminum/alumina substrate

    NASA Astrophysics Data System (ADS)

    Azour, Halima; Derouault, Jean; Lauroua, Pierre; Vezon, Gérard

    2000-07-01

    In order to remedy the limitations of state-of-the-art methods for red blood cells grouping and antibody screening we have tried to develop a new type of immunosensors based upon a metallic substrate. The first two steps of the manufacturing of such a sensor consist in the anodization and in the silanization of the metal surface. Fourier transform infrared spectroscopy (FTIR) has been used to investigate aluminum samples treated with the above process. FTIR analysis allows the accurate determination of the grafted species, and thus to perform the optimization of the experimental parameters.

  13. Rheo-Optical Fourier-Transform Infrared Spectroscopy Of Polyamide Elastomers

    NASA Astrophysics Data System (ADS)

    Dekiert, S.; Siesler, H. W.; Lohmar, J.

    1989-12-01

    The potential of rhea-optical Fourier-Transform infrared (FTIR) spectroscopy is demonstrated with reference to the characterization of segmental orientation during cyclic elongation-recovery procedures of poly(ether-ester)amides based on chain-extended polyamide 12 (hard segments) and oligotetrahydrofuran (soft segments). The rheo-optical data show that the soft and hard segments deform by different orientation mechanisms. Thus, the soft segments exhibit positive chain alignment during loading and desorientation upon unloading. The deformation of the hard segments is characterized by an initial transverse orientation with a subsequent reorganization of their morphology.

  14. Application of micro-Fourier transform infrared spectroscopy to the examination of paint samples

    NASA Astrophysics Data System (ADS)

    Zięba-Palus, J.

    1999-11-01

    The examination and identification of automobile paints is an important problem in road accidents investigations. Since the real sample available is very small, only sensitive microtechniques can be applied. The methods of optical microscopy and micro-Fourier transform infrared spectroscopy (MK-FTIR) supported by scanning electron microscopy together with X-ray microanalysis (SEM-EDX) allow one to carry out the examination of each paint layer without any separation procedure. In this paper an attempt is made to discriminate between different automobile paints of the same colour by the use of these methods for criminalistic investigations.

  15. Fourier transform infrared spectroscopic characterization of grafting of 3-aminopropyl silanol onto aluminum/alumina substrate.

    PubMed

    Azour, H; Derouault, J; Lauroua, P; Vezon, G

    2000-07-01

    In order to remedy the limitations of state-of-the-art methods for red blood cells grouping and antibody screening we have tried to develop a new type of immunosensors based upon a metallic substrate. The first two steps of the manufacturing of such a sensor consist in the anodization and in the silanization of the metal surface. Fourier transform infrared spectroscopy (FTIR) has been used to investigate aluminum samples treated with the above process. FTIR analysis allows the accurate determination of the grafted species, and thus to perform the optimization of the experimental parameters.

  16. Characterization of biotechnologically and medically relevant yeasts (fungi) by Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Serfas, Ottmar; Naumann, Dieter; Standfuss, Gabriele; Brueggemann, Lutz; Flemming, Ingeborg

    1992-03-01

    The Fourier-transform infrared spectra of intact procaryotic cells (bacteria) have already been used in the past to characterize (differentiate, classify and identify) a variety of bacterial strains and taxa. In this paper the essential features of a methodology are described which extend the FT-IR pattern recognition approach to intact eucaryotic cells (yeasts/fungi). Basically, the characteristic information pertaining to microbial FT-IR patterns is explored by applying multivariate statistics and cluster analysis to both the time and frequency domain of the mid-ir spectral data.

  17. On-line emissions monitoring of chlorobenzene incineration using Fourier transform infrared spectroscopy

    SciTech Connect

    Mao, Zhuoxiong; McIntosh, M.J.; Demirgian, J.C.

    1992-01-01

    Incineration of chlorobenzene in a small laboratory incinerator was monitored by using Fourier transform infrared spectroscopy (FTIR) coupled with a heated long-path cell (LPC) to analyze and quantify flue gas emissions in near real time. The effects of operating conditions under stable and decreasing incineration temperatures on the destruction of chlorobenzene were studied. The results from the decreasing temperature experiments were found to be consistent with those from experiments at stable temperatures. This finding demonstrates that the FTIR/LPC, as a continuous emissions monitor, can effectively detect dynamic changes in the incinerator emissions and can contribute significantly to the safety of incinerators.

  18. On-line emissions monitoring of chlorobenzene incineration using Fourier transform infrared spectroscopy

    SciTech Connect

    Mao, Zhuoxiong; McIntosh, M.J.; Demirgian, J.C.

    1992-06-01

    Incineration of chlorobenzene in a small laboratory incinerator was monitored by using Fourier transform infrared spectroscopy (FTIR) coupled with a heated long-path cell (LPC) to analyze and quantify flue gas emissions in near real time. The effects of operating conditions under stable and decreasing incineration temperatures on the destruction of chlorobenzene were studied. The results from the decreasing temperature experiments were found to be consistent with those from experiments at stable temperatures. This finding demonstrates that the FTIR/LPC, as a continuous emissions monitor, can effectively detect dynamic changes in the incinerator emissions and can contribute significantly to the safety of incinerators.

  19. Planetary infrared astronomy using a cryogenic postdisperser on Fourier transform spectrometers

    NASA Technical Reports Server (NTRS)

    Jennings, D. E.; Kunde, V. G.; Hanel, R. A.; Maguire, W. C.; Lamb, G. M.

    1986-01-01

    High resolution infrared spectra of planets from ground-based observatories were analyzed and instrumentation to improve sensitivity was developed. A cryogenic postdisperser (a narrow bandpass spectral filter) for use with Fourier transform spectrometers (FTS's) at facility observatories was constructed. This instrument has improved the sensitivity of FTS observations at 8 to 20 microns by about an order of magnitude. Spectra of Jupiter, Saturn and Comet Halley were obtained using the postdisperser with FTS facilities at the Kitt Peak 4-meter and McMath telescopes. Spectral resolution as high as 0.01/cm was achieved.

  20. Structural study of photodegraded acrylic-coated lime wood using Fourier transform infrared and two-dimensional infrared correlation spectroscopy.

    PubMed

    Popescu, Carmen-Mihaela; Simionescu, Bogdan C

    2013-06-01

    The weathering of acrylic films and acrylic-coated lime wood (Tillia cordata Mill.) were examined using Fourier transform infrared (FT-IR) and two-dimensional infrared correlation spectroscopy. The obtained results showed chemical changes induced by exposure to weathering conditions, in both films and coated wood. The observed spectral changes of the acrylic films refer to the absorption band assigned to the C-O stretching, which progressively decreases with increasing exposure time. In the spectra of treated wood samples the main signal indicating the advance of oxidation during the photodegradation exposure is the gradual increase and broadening of the band in the carbonyl region. This is due to the formation of the non-hydrogen bonded aliphatic carboxylic acids and γ-lactone structures in the acrylic resin and of the nonconjugated ketones, carboxyl groups, and lactones in wood. As a consequence, the increase of the 1734 cm(-1) band is due to the degradation of lignin from wood surface. These observations are also supported by the decreased intensities of the bands at 1598 and 1505 cm(-1), assigned to C=C of aromatic skeletal (lignin). The relative intensity of the characteristic aromatic lignin band at 1505 cm(-1) decreases up to 25% of its original value after weathering, being less than half of the value obtained for uncoated wood. Two-dimensional infrared (2D IR) correlation spectroscopy was used to identify the sequence of the modifications of the different stretching vibrations bands under the weathering conditions, the method allowing the prediction of the order of degradation reactions. The acrylic resin degradation starts with the formation of radicals by abstraction of the tertiary hydrogen atoms of the methyl acrylate units and the α-CH3 groups from the ethyl methacrylate units. The subsequent decomposition and oxidation led to the formation of alcohol groups, hydroperoxides, ketones, and/or carboxylic acid groups. The 2D IR correlation spectra of

  1. Infrared

    NASA Astrophysics Data System (ADS)

    Vollmer, M.

    2013-11-01

    underlying physics. There are now at least six different disciplines that deal with infrared radiation in one form or another, and in one or several different spectral portions of the whole IR range. These are spectroscopy, astronomy, thermal imaging, detector and source development and metrology, as well the field of optical data transmission. Scientists working in these fields range from chemists and astronomers through to physicists and even photographers. This issue presents examples from some of these fields. All the papers—though some of them deal with fundamental or applied research—include interesting elements that make them directly applicable to university-level teaching at the graduate or postgraduate level. Source (e.g. quantum cascade lasers) and detector development (e.g. multispectral sensors), as well as metrology issues and optical data transmission, are omitted since they belong to fundamental research journals. Using a more-or-less arbitrary order according to wavelength range, the issue starts with a paper on the physics of near-infrared photography using consumer product cameras in the spectral range from 800 nm to 1.1 µm [1]. It is followed by a series of three papers dealing with IR imaging in spectral ranges from 3 to 14 µm [2-4]. One of them deals with laboratory courses that may help to characterize the IR camera response [2], the second discusses potential applications for nondestructive testing techniques [3] and the third gives an example of how IR thermal imaging may be used to understand cloud cover of the Earth [4], which is the prerequisite for successful climate modelling. The next two papers cover the vast field of IR spectroscopy [5, 6]. The first of these deals with Fourier transform infrared spectroscopy in the spectral range from 2.5 to 25 µm, studying e.g. ro-vibrational excitations in gases or optical phonon interactions within solids [5]. The second deals mostly with the spectroscopy of liquids such as biofuels and special

  2. SNR analysis and Hadamard mask modification of DMD Hadamard Transform Near-Infrared spectrometer

    NASA Astrophysics Data System (ADS)

    Xu, Jia-lin; Liu, Hua; Lin, Chun-bo; Sun, Qiang

    2017-01-01

    The noise of Hadamard Transform (HT) Near Infrared (NIR) spectrometer includes not only the detector circuit noise but also the illumination noise. Hadamard Transform reduces the detector noise while increases the illumination noise. If the relative power intensity is large, the noise of Hadamard method will be greater than that of scanning method. This will lose the significance of Hadamard Transform. In this paper the SNRs of the Hadamard method and scanning method are analyzed. The condition of boosting SNR of spectrometer by Hadamard transform is given. When the condition is not matched, a Hadamard mask of variable height stripes is proposed which the SNR of Hadamard method can be improved. In this paper a HT NIR spectrometer based on 0.45-inch DMD is designed with the spectrum range from 1350 nm to 2500 nm. Several experiments are done with the designed spectrometer. It is shown that with the Hadamard mask of variable height stripes the average SNR is improved by a factor of 2.2 at the short wavelength band and by a factor of 2.8 on the long wavelength band, and the minimum SNR on the whole wavelength band is improved by a factor of 2.3.

  3. Identifying Raman and Infrared Vibrational Motions of Erythritol Tetranitrate.

    PubMed

    Oleske, Jeffrey B; Smith, Barry T; Barber, Jeffrey; Weatherall, James C

    2015-12-01

    The vibrational bands of erythritol tetranitrate (ETN) were measured experimentally with both Raman spectroscopy and attenuated total reflectance Fourier transform infrared (ATR FT-IR) spectroscopy. Seventy-two (3N-6) vibrational modes were predicted for ETN using density functional theory calculations performed using the B3LYP/6-31G* density functional basis set and geometry optimization. Raman spectroscopy and ATR FT-IR were used to measure observable Raman and IR signatures between 140 and 3100 wavenumbers (cm(-1)). Within this spectral range, 32 Raman bands and 21 IR bands were measured and identified by their predicted vibrational motion. The spectroscopic and theoretical analysis of ETN performed will advance the detection and identification capabilities of field measuring instruments for this explosive.

  4. Aqueous infrared carboxylate absorbances: Aliphatic di-acids

    USGS Publications Warehouse

    Cabaniss, S.E.; Leenheer, J.A.; McVey, I.F.

    1998-01-01

    Aqueous attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectra of 18 aliphatic di-carboxylic acids are reported as a function of pH. The spectra show isosbestic points and intensity changes which indicate that Beer's law is obeyed, and peak frequencies lie within previously reported ranges for aqueous carboxylates and pure carboxylic acids. Intensity sharing from the symmetric carboxylate stretch is evident in many cases, so that bands which are nominally due to alkyl groups show increased intensity at higher pH. The asymmetric stretch of the HA- species is linearly related to the microscopic acidity constant of the H2A species, with ??pK 2 intervening atoms). The results suggest that aqueous ATR-FTIR may be able to estimate 'intrinsic' pKa values of carboxylic acids, in addition to providing quantitative estimates of ionization. ?? 1998 Elsevier Science B.V. All rights reserved.

  5. Temperature dependent crystallographic transformations in chalcedony, SiO2, assessed in mid infrared spectroscopy.

    PubMed

    Schmidt, Patrick; Fröhlich, François

    2011-05-01

    Chalcedony consists of hydroxylated 50-100 nanometre measuring α-quartz (SiO(2)) crystallites that lose their surface silanole groups (Si-OH) upon heating between 350°C and 600°C. The loss of the chalcedony's ≈1% of silanole groups allows for the healing of water related defects in the crystallites. We investigated these crystallographic transformations using Fourier Transform mid Infrared Spectroscopy in direct transmission, Attenuated Total Reflection (ATR) and the reflectivity. We found that an absorption band that is specific for chalcedony at 555 cm(-1) disappears gradually upon heating between 350°C and 600°C. The reduction of the band is correlated to the loss of surface silanoles. This result leads to the assignment of the band to free Si-O vibrations in non bridging Si-OH groups that have a lower natural frequency than Si-O vibrations in bridging Si-O-Si. The recognition of a silanole signal in the mid infrared allows for an easy, cheap and rapid recognition of hydroxyl in chalcedony.

  6. Identification of Propionibacteria to the species level using Fourier transform infrared spectroscopy and artificial neural networks.

    PubMed

    Dziuba, B

    2013-01-01

    Fourier transform infrared spectroscopy (FTIR) and artificial neural networks (ANN's) were used to identify species of Propionibacteria strains. The aim of the study was to improve the methodology to identify species of Propionibacteria strains, in which the differentiation index D, calculated based on Pearson's correlation and cluster analyses were used to describe the correlation between the Fourier transform infrared spectra and bacteria as molecular systems brought unsatisfactory results. More advanced statistical methods of identification of the FTIR spectra with application of artificial neural networks (ANN's) were used. In this experiment, the FTIR spectra of Propionibacteria strains stored in the library were used to develop artificial neural networks for their identification. Several multilayer perceptrons (MLP) and probabilistic neural networks (PNN) were tested. The practical value of selected artificial neural networks was assessed based on identification results of spectra of 9 reference strains and 28 isolates. To verify results of isolates identification, the PCR based method with the pairs of species-specific primers was used. The use of artificial neural networks in FTIR spectral analyses as the most advanced chemometric method supported correct identification of 93% bacteria of the genus Propionibacterium to the species level.

  7. Quantitative diffuse reflectance infrared fourier transform spectrometric studies of cementitious blends

    SciTech Connect

    Rebagay, T.V.; Dodd, D.A.

    1989-07-01

    The effective immobilization of low-level radioactive liquid wastes in the form of grout depends on the quality of the dry cementitious blends used in the grout formulation. Variation in the mix ratios of the components of the blend can cause detrimental effects on the processing behavior of the grout slurry and the final properties of the cured grout. Thus the blends require thorough chemical characterization and monitoring by strict quality control protocols. In an earlier work at our laboratories, Fourier transform infrared- transmission method has been successfully applied in the analysis of blends of cement, fly ash, and clays. However, this method involved time-consuming sample preparation resulting in slow turnaround for repetitive sampling. A practical approach to quality control required a fast and simple method for the analysis of the blends. This paper describes a diffuse reflectance infrared Fourier transform (DRIFT) spectrometric procedure for the routine examination of neat blends consisting of cement, fly ash, clays and/or blast furnace slags. (1 ref., 10 figs., 4 tabs.)

  8. [Application of Fourier transform infrared spectroscopy in identification of wine spoilage].

    PubMed

    Zhao, Xian-De; Dong, Da-Ming; Zheng, Wen-Gang; Jiao, Lei-Zi; Lang, Yun

    2014-10-01

    In the present work, fresh and spoiled wine samples from three wines produced by different companies were studied u- sing Fourier transform infrared (FTIR) spectroscopy. We analyzed the physicochemical property change in the process of spoil- age, and then, gave out the attribution of some main FTIR absorption peaks. A novel determination method was explored based on the comparisons of some absorbance ratios at different wavebands although the absorbance ratios in this method were relative. Through the compare of the wine spectra before and after spoiled, the authors found that they were informative at the bands of 3,020~2,790, 1,760~1,620 and 1,550~800 cm(-1). In order to find the relation between these informative spectral bands and the wine deterioration and achieve the discriminant analysis, chemometrics methods were introduced. Principal compounds analysis (PCA) and soft independent modeling of class analogy (SIMCA) were used for classifying different-quality wines. And partial least squares discriminant analysis (PLS-DA) was applied to identify spoiled wines and good wines. Results showed that FTIR technique combined with chemometrics methods could effectively distinguish spoiled wines from fresh samples. The effect of classification at the wave band of 1 550-800 cm(-1) was the best. The recognition rate of SIMCA and PLSDA were respectively 94% and 100%. This study demonstrates that Fourier transform infrared spectroscopy is an effective tool for monitoring red wine's spoilage and provides theoretical support for developing early-warning equipments.

  9. Use of an endoscope-compatible probe to detect colonic dysplasia with Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Mackanos, Mark A.; Hargrove, John; Wolters, Rolf; Du, Christine B.; Friedland, Shai; Soetikno, Roy M.; Contag, Christopher H.; Arroyo, May R.; Crawford, James M.; Wang, Thomas D.

    2009-07-01

    Fourier transform infrared (FTIR) spectroscopy is sensitive to the molecular composition of tissue and has the potential to identify premalignant tissue (dysplasia) as an adjunct to endoscopy. We demonstrate collection of mid-infrared absorption spectra with a silver halide (AgCl0.4Br0.6) optical fiber and use spectral preprocessing to identify optimal subranges that classify colonic mucosa as normal, hyperplasia, or dysplasia. We collected spectra (n=83) in the 950 to 1800 cm-1 regime on biopsy specimens obtained from human subjects (n=37). Subtle differences in the magnitude of the absorbance peaks at specific wave numbers were observed. The best double binary algorithm for distinguishing normal-versus-dysplasia and hyperplasia-versus-dysplasia was determined from an exhaustive search of spectral intervals and preprocessing techniques. Partial least squares discriminant analysis was used to classify the spectra using a leave-one-subject-out cross-validation strategy. The results were compared with histology reviewed independently by two gastrointestinal pathologists. The optimal thresholds identified resulted in an overall sensitivity, specificity, accuracy, and positive predictive value of 96%, 92%, 93%, and 82%, respectively. These results indicated that mid-infrared absorption spectra collected remotely with an optical fiber can be used to identify colonic dysplasia with high accuracy, suggesting that continued development of this technique for the early detection of cancer is promising.

  10. The applicability of Fourier transform infrared (FT-IR) spectroscopy in waste management

    SciTech Connect

    Smidt, Ena . E-mail: ena.smidt@boku.ac.at; Meissl, Katharina

    2007-07-01

    State and stability or reactivity of waste materials are important properties that must be determined to obtain information about the future behavior and the emission potential of the materials. Different chemical and biological parameters are used to describe the stage of organic matter in waste materials. Fourier transform infrared spectroscopy provides information about the chemistry of waste materials in a general way. Several indicator bands that are referred to functional groups represent components or metabolic products. Their presence and intensity or their absence shed light on the phase of degradation or stabilization. The rapid assessment of the stage of organic matter decomposition is a very important field of application. Therefore, infrared spectroscopy is an appropriate tool for process and quality control, for the assessment of abandoned landfills and for checking of the successful landfill remediation. A wide range of applications are presented in this study for different waste materials. Progressing stages of a typical yard/kitchen waste composting process are shown. The fate of anaerobically 'stabilized' leftovers in a subsequent liquid aerobic process is revealed by spectroscopic characteristics. A compost that underwent the biological stabilization process is distinguished from a 'substrate' that comprises immature biogenic waste mixed with mineral compounds. Infrared spectra of freeze-dried leachate from untreated and aerated landfill material prove the effect of the aerobic treatment during 10 weeks in laboratory-scale experiments.

  11. Does Nonlinear Modeling Play a Role in Plasmid Bioprocess Monitoring using Fourier Transform Infrared Spectra?

    PubMed

    Lopes, Marta B; Calado, Cecília R C; Figueiredo, Mário A T; Bioucas-Dias, José M

    2016-11-16

    The monitoring of biopharmaceutical products using Fourier transform infrared (FT-IR) spectroscopy relies on calibration techniques involving the acquisition of spectra of bioprocess samples along the process. The most commonly used method for that purpose is partial least squares (PLS) regression, under the assumption that a linear model is valid. Despite being successful in the presence of small nonlinearities, linear methods may fail in the presence of strong nonlinearities. This paper studies the potential usefulness of nonlinear regression methods for predicting, from in situ near-infrared (NIR) and mid-infrared (MIR) spectra acquired in high-throughput mode, biomass and plasmid concentrations in Escherichia coli DH5-α cultures producing the plasmid model pVAX-LacZ. The linear methods PLS and ridge regression (RR) are compared with their kernel (nonlinear) versions, kPLS and kRR, as well as with the (also nonlinear) relevance vector machine (RVM) and Gaussian process regression (GPR). For the systems studied, RR provided better predictive performances compared to the remaining methods. Moreover, the results point to further investigation based on larger data sets whenever differences in predictive accuracy between a linear method and its kernelized version could not be found. The use of nonlinear methods, however, shall be judged regarding the additional computational cost required to tune their additional parameters, especially when the less computationally demanding linear methods herein studied are able to successfully monitor the variables under study.

  12. [The applications of fourier transform infrared spectroscopy in resolving some taxonomic doubts of Caprifoliaceae].

    PubMed

    Hao, Chao-yun; Cheng, Cun-gui; Liu, Peng

    2007-01-01

    Fourier transform infrared spectroscopy (FTIR) provides biochemical profiles containing overlapping signals from a majority of the compounds that are present when whole.samples are analyzed. The spectra of the xylem of 112 samples belonging to 12 species and 5 genera in Caprifoliaceae were determined directly with FTIR spectrometry and OMNI-sampler. Based on the indices of wave number -absorbance, the phylogenetic relationships of the 12 species were analyzed by the methods of principal coordinate analysis (PCO) and cluster analysis. The results showed that the infrared spectra of the 12 plant species are finger-print-like patterns which are highly typical for different taxa. Genus Heptacodium has close relation with the tribe Linnaeeae, and Lonicereae, showing that its systematic position is probably located between the two tribes. There is no obvious difference between Viburnum and Sambucus, so the authors thought it would be better to put the two genera in Caprifoliaceae. Therefore, the infrared spectra are of taxonomic value at the level of species and genera, and this technique could be widely used for identification and classification of other taxa when standard spectra are available.

  13. A simple method to fabricate lenses for in situ Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Treffman, Lia M.; Morrison, Philip W., Jr.

    1996-04-01

    A process has been developed to hand grind and polish infrared KBr lenses with a wide choice of focal lengths. These lenses are designed for coupling the infrared (IR) beam from a Fourier transform infrared spectrometer into a hot filament chemical vapor deposition reactor. These IR lenses are ground using a glass lens as a mold; the mold lens is a commercial glass lens used for spectacles and is available in a wide range of focal lengths. Rough grinding begins with ♯100 sandpaper and followed by a sequence of fine grinding steps under ethanol: ♯400 SiC powder, ♯600 SiC powder, and emery powder. Polishing is done with a CeO slurry in water followed by a chamois cloth moistened with ethanol. As an indication of the surface finish of the lenses, a flat KBr window that is hand ground and polished in the above manner has a transmission of ≳89% at 8000 cm-1 and ≳91% at 500 cm-1; the commercially polished KBr window has a transmittance of 92% throughout this spectral range.

  14. 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.

  15. [Application of near infrared sensor to the technology of automobile transformation].

    PubMed

    Wang, Song-de; Han, Yun-xia; Zhu, Xiao-long; Yang, Jie-hui

    2005-07-01

    Using reflective near infrared sensor and voice record-reproducing assembly, the present article studies the voice anticollision-prompting device for backing an automobile. If there is a man or an object within a certain distance behind the backing automobile, part of the infrared signal will be reflected by the man or the object, and received by the photosensitive tube installed with a transmitting tube, and transformed to a similar frequency electric signal. The electric signal will be amplified, demodulated, and shaped by the circuit of module. After comparing and processing, the control signal will be output, which controls the work of voice record-reproducing assembly, and reminds the driver that there is a man or an object behind the backing automobile. With both the near infrared sensor and voice record-reproducing assembly being integrated, the distance-warning device has the advantages of low costs, simple wiring, strong anti-detonation ability, precise measuring, and working stability. It is suitable for being installed and used on the automobile.

  16. [Quantitative analysis of nitrate in atmospheric particulates PM2.5 with Fourier transform infrared spectroscopy].

    PubMed

    Liu, Na; Wei, Xiu-li; Gao, Min-guang; Xu, Liang; Jiao, Yang; Li, Sheng; Tong, Jing-jing; Cheng, Si-yang

    2013-09-01

    Airborne fine particulate matter PM2.5 as one of composite core pollutants of air pollution is concerned and NO as one of the main components of water-soluble ions has an important impact on precipitation and human health, so searching a method of rapid and reliable detection is an important work. According to advantages of the Fourier transform infrared spectroscopy technology, the infrared spectrum of NO3- in NH4NO3 was compared with PM2.5 by a sampling method of making film. The result shows that their spectra are consistent with each other. A range of infrared spectra of different masses of NO3- were measured and the absorbance was fitted with mass, correlation and mass range of which are 0.994 8 and 7.82-73.78 microg, respectively. According to the corresponding relationship of mass between solution and sample film, the FTIR of the sample film was measured directly and mass concentrations of NO3- in a month (between 2012-03-20 and 2012-04-20) of Hefei area are listed and the average is 4.1713 microg x m(-3).

  17. Validation of MOPITT carbon monoxide using ground-based Fourier transform infrared spectrometer data from NDACC

    NASA Astrophysics Data System (ADS)

    Buchholz, Rebecca R.; Deeter, Merritt N.; Worden, Helen M.; Gille, John; Edwards, David P.; Hannigan, James W.; Jones, Nicholas B.; Paton-Walsh, Clare; Griffith, David W. T.; Smale, Dan; Robinson, John; Strong, Kimberly; Conway, Stephanie; Sussmann, Ralf; Hase, Frank; Blumenstock, Thomas; Mahieu, Emmanuel; Langerock, Bavo

    2017-06-01

    The Measurements of Pollution in the Troposphere (MOPITT) satellite instrument provides the longest continuous dataset of carbon monoxide (CO) from space. We perform the first validation of MOPITT version 6 retrievals using total column CO measurements from ground-based remote-sensing Fourier transform infrared spectrometers (FTSs). Validation uses data recorded at 14 stations, that span a wide range of latitudes (80° N to 78° S), in the Network for the Detection of Atmospheric Composition Change (NDACC). MOPITT measurements are spatially co-located with each station, and different vertical sensitivities between instruments are accounted for by using MOPITT averaging kernels (AKs). All three MOPITT retrieval types are analyzed: thermal infrared (TIR-only), joint thermal and near infrared (TIR-NIR), and near infrared (NIR-only). Generally, MOPITT measurements overestimate CO relative to FTS measurements, but the bias is typically less than 10 %. Mean bias is 2.4 % for TIR-only, 5.1 % for TIR-NIR, and 6.5 % for NIR-only. The TIR-NIR and NIR-only products consistently produce a larger bias and lower correlation than the TIR-only. Validation performance of MOPITT for TIR-only and TIR-NIR retrievals over land or water scenes is equivalent. The four MOPITT detector element pixels are validated separately to account for their different uncertainty characteristics. Pixel 1 produces the highest standard deviation and lowest correlation for all three MOPITT products. However, for TIR-only and TIR-NIR, the error-weighted average that includes all four pixels often provides the best correlation, indicating compensating pixel biases and well-captured error characteristics. We find that MOPITT bias does not depend on latitude but rather is influenced by the proximity to rapidly changing atmospheric CO. MOPITT bias drift has been bound geographically to within ±0.5 % yr-1 or lower at almost all locations.

  18. Detailed near-infrared study of the `water'-related transformations in silcrete upon heat treatment

    NASA Astrophysics Data System (ADS)

    Schmidt, Patrick; Lauer, Christoph; Buck, Gerald; Miller, Christopher E.; Nickel, Klaus G.

    2017-01-01

    In archaeology, lithic heat treatment is the process of modifying a rock for stone tool production using fire. Although the earliest known cases of heat treatment come from South Africa and involved silcrete, a microcrystalline pedogenic silica rock, its thermal transformations remain poorly understood. We investigate the `water'-related transformations in silcrete using direct transmission near-infrared spectroscopy. We found that SiOH is noticeably lost between 250 and 450 °C and hydroxyl reacts with H2O, part of which is trapped in the structure of the rocks. This water can only be evaporated through heat-induced fracturing at high temperatures, imposing maximum temperatures for silcrete heat treatment of approximately 500 °C. Between 250 and 450 °C new siloxane bonds are formed according to the reaction 2SiOH → Si-O-Si + H2O, which can be expected to transform the rock's mechanical properties. The tolerance of silcrete for relatively fast ramp rates can be explained by its pore volume and low SiOH content, ensuring good water evaporation. These results shed light on the processes taking place in silcrete during heat treatment and allow for a better understanding of the parameters needed for it.

  19. Calibration transfer in Fourier transform infrared remote sensing and in the near-infrared spectroscopic determination of clinical analytes

    NASA Astrophysics Data System (ADS)

    Koehler, Frederick William

    Of the many instrumental technologies provided by analytical chemistry, the chemical selectivity, sensitivity, and flexibility provided by Fourier transform infrared (FT-IR) spectrometry makes it a common choice in broad classes of applications requiring a fast, non-destructive sensing technique. Arising as a practical technology after the arrival of computers, the analysis of the complex digitized chemical information provided by FT-IR spectrometry remains intimately intertwined with computer-based techniques, beginning with the Fast Fourier Transform itself. Like many other modern analytical methods, FT-IR spectrometry is capable of producing tremendous quantities of data that often require complex analysis techniques. These techniques attempt to leverage data into information that can be used to make practical decisions. Techniques discussed in this work in the computer-based analysis of FT-IR data include digital signal processing, digital filtering, pattern recognition, multivariate calibration, and optimization. Whether in the automated qualitative determination of air pollutants in industrial stack monitoring, or a highly sensitive quantitative determination of clinical analytes, when applied to FT-IR data, these data analysis techniques seek the suppression of interfering signals and the extraction of analyte information, allowing these important applications to be realized. Techniques applied to FT-IR data are becoming more powerful in extracting the maximum amount of chemical information from the instrumental signal. Often, however, signals not related to the analyte such as background features, temperature information, and spectrometer-specific information become included in the multivariate models used in qualitative or quantitative prediction. These interferences can represent orders of magnitude more variation in the FT-IR data than the changes in the signal arising from the analytes of interest. If the model includes any of these kinds of information

  20. Spectra Transfer Between a Fourier Transform Near-Infrared Laboratory and a Miniaturized Handheld Near-Infrared Spectrometer.

    PubMed

    Hoffmann, Uwe; Pfeifer, Frank; Hsuing, Chang; Siesler, Heinz W

    2016-05-01

    The aim of this contribution is to demonstrate the transfer of spectra that have been measured on two different laboratory Fourier transform near-infrared (FT-NIR) spectrometers to the format of a handheld instrument by measuring only a few samples with both spectrometer types. Thus, despite the extreme differences in spectral range and resolution, spectral data sets that have been collected and quantitative as well as qualitative calibrations that have been developed thereof, respectively, over a long period on a laboratory instrument can be conveniently transferred to the handheld system. Thus, the necessity to prepare completely new calibration samples and the effort required to develop calibration models when changing hardware platforms is minimized. The enabling procedure is based on piecewise direct standardization (PDS) and will be described for the data sets of a quantitative and a qualitative application case study. For this purpose the spectra measured on the FT-NIR laboratory spectrometers were used as "master" data and transferred to the "target" format of the handheld instrument. The quantitative test study refers to transmission spectra of three-component liquid solvent mixtures whereas the qualitative application example encompasses diffuse reflection spectra of six different current polymers. To prove the performance of the transfer procedure for quantitative applications, partial least squares (PLS-1) calibrations were developed for the individual components of the solvent mixtures with spectra transferred from the master to the target instrument and the cross-validation parameters were compared with the corresponding parameters obtained for spectra measured on the master and target instruments, respectively. To test the retention of the discrimination ability of the transferred polymer spectra sets principal component analyses (PCAs) were applied exemplarily for three of the six investigated polymers and their identification was demonstrated by

  1. 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.

  2. Heat Estimation from Infrared Measurement Compared to DSC for Austenite to R Phase Transformation in a NiTi Alloy

    NASA Astrophysics Data System (ADS)

    Delobelle, V.; Favier, D.; Louche, H.

    2013-06-01

    Heat source estimations from temperature field measurements deduced from infrared imaging are increasingly used to study thermo-mechanical coupling during materials' deformation. These estimations are based on approximations of the derivative terms with respect to time and space which are involved in the heat diffusion equation. This paper proposes a first experimental validation of this method by applying it to an experimental uniform air cooling of a NiTi Shape Memory Alloy thin plate. In the studied cooling temperate range, heat sources are due to Austenite to R phase transformation. Transformation temperatures, heat sources, and energies are estimated from infrared temperature measurements and compared successfully to differential scanning calorimetry results.

  3. Differentiation and detection of microorganisms using Fourier transform infrared photoacoustic spectroscopy

    NASA Astrophysics Data System (ADS)

    Irudayaraj, Joseph; Yang, Hong; Sakhamuri, Sivakesava

    2002-03-01

    Fourier transform infrared photoacoustic spectroscopy (FTIR-PAS) was used to differentiate and identify microorganisms on a food (apple) surface. Microorganisms considered include bacteria ( Lactobacillus casei, Bacillus cereus, and Escherichia coli), yeast ( Saccharomyces cerevisiae), and fungi ( Aspergillus niger and Fusarium verticilliodes). Discriminant analysis was used to differentiate apples contaminated with the different microorganisms from uncontaminated apple. Mahalanobis distances were calculated to quantify the differences. The higher the value of the Mahalanobis distance metric between different microorganisms, the greater is their difference. Additionally, pathogenic (O157:H7) E. coli was successfully differentiated from non-pathogenic strains. Results demonstrate that FTIR-PAS spectroscopy has the potential to become a non-destructive analysis tool in food safety related research.

  4. A quantitative and qualitative method to control chemotherapeutic preparations by Fourier transform infrared-ultraviolet spectrophotometry.

    PubMed

    Dziopa, Florian; Galy, Guillaume; Bauler, Stephanie; Vincent, Benoit; Crochon, Sarah; Tall, Mamadou Lamine; Pirot, Fabrice; Pivot, Christine

    2013-06-01

    Chemotherapy products in hospitals include a reconstitution step of manufactured drugs providing an adapted dosage to each patient. The administration of highly iatrogenic drugs raises the question of patients' safety and treatment efficiency. In order to reduce administration errors due to faulty preparations, we introduced a new qualitative and quantitative routine control based on Fourier Transform Infrared (FTIR) and UV-Visible spectrophotometry. This automated method enabled fast and specific control for 14 anticancer drugs. A 1.2 mL sample was used to assay and identify each preparation in less than 90 sec. Over a two-year period, 9370 controlled infusion bags showed a 1.49% nonconformity rate, under 15% tolerance from the theoretical concentration and 96% minimum identification matching factor. This study evaluated the reliability of the control process, as well as its accordance to chemotherapy deliverance requirements. Thus, corrective measures were defined to improve the control process.

  5. Fourier transform infrared difference spectroscopy for studying the molecular mechanism of photosynthetic water oxidation.

    PubMed

    Chu, Hsiu-An

    2013-01-01

    The photosystem II reaction center mediates the light-induced transfer of electrons from water to plastoquinone, with concomitant production of O2. Water oxidation chemistry occurs in the oxygen-evolving complex (OEC), which consists of an inorganic Mn4CaO5 cluster and its surrounding protein matrix. Light-induced Fourier transform infrared (FTIR) difference spectroscopy has been successfully used to study the molecular mechanism of photosynthetic water oxidation. This powerful technique has enabled the characterization of the dynamic structural changes in active water molecules, the Mn4CaO5 cluster, and its surrounding protein matrix during the catalytic cycle. This mini-review presents an overview of recent important progress in FTIR studies of the OEC and implications for revealing the molecular mechanism of photosynthetic water oxidation.

  6. Automated cervical precancerous cells screening system based on Fourier transform infrared spectroscopy features

    NASA Astrophysics Data System (ADS)

    Jusman, Yessi; Mat Isa, Nor Ashidi; Ng, Siew-Cheok; Hasikin, Khairunnisa; Abu Osman, Noor Azuan

    2016-07-01

    Fourier transform infrared (FTIR) spectroscopy technique can detect the abnormality of a cervical cell that occurs before the morphological change could be observed under the light microscope as employed in conventional techniques. This paper presents developed features extraction for an automated screening system for cervical precancerous cell based on the FTIR spectroscopy as a second opinion to pathologists. The automated system generally consists of the developed features extraction and classification stages. Signal processing techniques are used in the features extraction stage. Then, discriminant analysis and principal component analysis are employed to select dominant features for the classification process. The datasets of the cervical precancerous cells obtained from the feature selection process are classified using a hybrid multilayered perceptron network. The proposed system achieved 92% accuracy.

  7. Secondary structure of food proteins by Fourier transform spectroscopy in the mid-infrared region.

    PubMed

    Carbonaro, M; Nucara, A

    2010-03-01

    Fourier transform spectroscopy in the mid-infrared (400-5,000 cm(-1)) (FT-IR) is being recognized as a powerful tool for analyzing chemical composition of food, with special concern to molecular architecture of food proteins. Unlike other spectroscopic techniques, it provides high-quality spectra with very small amount of protein, in various environments irrespective of the molecular mass. The fraction of peptide bonds in alpha-helical, beta-pleated sheet, turns and aperiodic conformations can be accurately estimated by analysis of the amide I band (1,600-1,700 cm(-1)) in the mid-IR region. In addition, FT-IR measurement of secondary structure highlights the mechanism of protein aggregation and stability, making this technique of strategic importance in the food proteomic field. Examples of applications of FT-IR spectroscopy in the study of structural features of food proteins critical of nutritional and technological performance are discussed.

  8. Fourier transform infrared difference spectroscopy for studying the molecular mechanism of photosynthetic water oxidation

    PubMed Central

    Chu, Hsiu-An

    2013-01-01

    The photosystem II reaction center mediates the light-induced transfer of electrons from water to plastoquinone, with concomitant production of O2. Water oxidation chemistry occurs in the oxygen-evolving complex (OEC), which consists of an inorganic Mn4CaO5 cluster and its surrounding protein matrix. Light-induced Fourier transform infrared (FTIR) difference spectroscopy has been successfully used to study the molecular mechanism of photosynthetic water oxidation. This powerful technique has enabled the characterization of the dynamic structural changes in active water molecules, the Mn4CaO5 cluster, and its surrounding protein matrix during the catalytic cycle. This mini-review presents an overview of recent important progress in FTIR studies of the OEC and implications for revealing the molecular mechanism of photosynthetic water oxidation. PMID:23734156

  9. Identification of Trueperella pyogenes Isolated from Bovine Mastitis by Fourier Transform Infrared Spectroscopy

    PubMed Central

    Nagib, Samy; Rau, Jörg; Sammra, Osama; Lämmler, Christoph; Schlez, Karen; Zschöck, Michael; Prenger-Berninghoff, Ellen; Klein, Guenter; Abdulmawjood, Amir

    2014-01-01

    The present study was designed to investigate the potential of Fourier transform infrared (FT-IR) spectroscopy to identify Trueperella (T.) pyogenes isolated from bovine clinical mastitis. FT-IR spectroscopy was applied to 57 isolates obtained from 55 cows in a period from 2009 to 2012. Prior to FT-IR spectroscopy these isolates were identified by phenotypic and genotypic properties, also including the determination of seven potential virulence factor encoding genes. The FT-IR analysis revealed a reliable identification of all 57 isolates as T. pyogenes and a clear separation of this species from the other species of genus Trueperella and from species of genus Arcanobacterium and Actinomyces. The results showed that all 57 isolates were assigned to the correct species indicating that FT-IR spectroscopy could also be efficiently used for identification of this bacterial pathogen. PMID:25133407

  10. Detection of sugar adulterants in apple juice using fourier transform infrared spectroscopy and chemometrics.

    PubMed

    Kelly, J F Daniel; Downey, Gerard

    2005-05-04

    Fourier transform infrared spectroscopy and attenuated total reflection sampling have been used to detect adulteration of single strength apple juice samples. The sample set comprised 224 authentic apple juices and 480 adulterated samples. Adulterants used included partially inverted cane syrup (PICS), beet sucrose (BS), high fructose corn syrup (HFCS), and a synthetic solution of fructose, glucose, and sucrose (FGS). Adulteration was carried out on individual apple juice samples at levels of 10, 20, 30, and 40% w/w. Spectral data were compressed by principal component analysis and analyzed using k-nearest neighbors and partial least squares regression techniques. Prediction results for the best classification models achieved an overall (authentic plus adulterated) correct classification rate of 96.5, 93.9, 92.2, and 82.4% for PICS, BS, HFCS, and FGS adulterants, respectively. This method shows promise as a rapid screening technique for the detection of a broad range of potential adulterants in apple juice.

  11. Geographical traceability of Marsdenia tenacissima by Fourier transform infrared spectroscopy and chemometrics

    NASA Astrophysics Data System (ADS)

    Li, Chao; Yang, Sheng-Chao; Guo, Qiao-Sheng; Zheng, Kai-Yan; Wang, Ping-Li; Meng, Zhen-Gui

    2016-01-01

    A combination of Fourier transform infrared spectroscopy with chemometrics tools provided an approach for studying Marsdenia tenacissima according to its geographical origin. A total of 128 M. tenacissima samples from four provinces in China were analyzed with FTIR spectroscopy. Six pattern recognition methods were used to construct the discrimination models: support vector machine-genetic algorithms, support vector machine-particle swarm optimization, K-nearest neighbors, radial basis function neural network, random forest and support vector machine-grid search. Experimental results showed that K-nearest neighbors was superior to other mathematical algorithms after data were preprocessed with wavelet de-noising, with a discrimination rate of 100% in both the training and prediction sets. This study demonstrated that FTIR spectroscopy coupled with K-nearest neighbors could be successfully applied to determine the geographical origins of M. tenacissima samples, thereby providing reliable authentication in a rapid, cheap and noninvasive way.

  12. Kinetic study of olive oil degradation monitored by fourier transform infrared spectrometry. Application to oil characterization.

    PubMed

    Román Falcó, Iván P; Grané Teruel, Nuria; Prats Moya, Soledad; Martín Carratalá, M Luisa

    2012-11-28

    A new approach for the determination of kinetic parameters of the cis/trans isomerization during the oxidation process of 24 virgin olive oils belonging to 8 different varieties is presented. The accelerated process of degradation at 100 °C was monitored by recording the Fourier transform infrared spectra. The parameters obtained confirm pseudo-first-order kinetics for the degradation of cis and the appearance of trans double bonds. The kinetic approach affords the induction time and the rate coefficient; these parameters are related to the fatty acid profile of the fresh olive oils. The data obtained were used to compare the oil stability of the samples with the help of multivariate statistical techniques. Fatty acid allowed a classification of the samples in five groups, one of them constituted by the cultivars with higher stability. Meanwhile, the kinetic parameters showed greater ability for the characterization of olive oils, allowing the classification in seven groups.

  13. [Monitoring and analysis of urban ozone using open path Fourier transform infrared spectrometry].

    PubMed

    Li, Sheng; Gao, Min-guang; Zhang, Yu-jun; Liu, Wen-qing; Xu, Liang; Tong, Jing-jing; Cheng, Si-yang; Jin, Ling; Wei, Xiu-li; Wang, Ya-ping; Chen, Jun

    2011-12-01

    An ozone monitoring system was developed by the method of open path Fourier transform infrared (OP-FTIR) spectrometry based on our FTIR spectrometer. In order to improve measurement precision and detection limit, the quantitative analysis was completed to get ozone concentration by combining synthetic background spectrum method which uses information from HITRAN database and instrumental line shape, and nonlinear least squares (NLLSQ) method. The measurement methods for system detection limit were discussed and the result is 1.42 nmol x mol(-1) with sixteen times averages. The authors developed continuous monitoring experiments in the suburban area of Hefei. For the day and month measurement results, the authors analyzed their variations with the generation sources. The result has shown that this system is reliable and precise and can be used as a new device and method for national ozone monitoring.

  14. Fourier transform mid infrared spectroscopy applications for monitoring the structural plasticity of plant cell walls

    PubMed Central

    Largo-Gosens, Asier; Hernández-Altamirano, Mabel; García-Calvo, Laura; Alonso-Simón, Ana; Álvarez, Jesús; Acebes, José L.

    2014-01-01

    Fourier transform mid-infrared (FT-MIR) spectroscopy has been extensively used as a potent, fast and non-destructive procedure for analyzing cell wall architectures, with the capacity to provide abundant information about their polymers, functional groups, and in muro entanglement. In conjunction with multivariate analyses, this method has proved to be a valuable tool for tracking alterations in cell walls. The present review examines recent progress in the use of FT-MIR spectroscopy to monitor cell wall changes occurring in muro as a result of various factors, such as growth and development processes, genetic modifications, exposition or habituation to cellulose biosynthesis inhibitors and responses to other abiotic or biotic stresses, as well as its biotechnological applications. PMID:25071791

  15. Spaceborne infrared Fourier-transform spectrometers for temperature and humidity sounding of the Earth's atmosphere

    NASA Astrophysics Data System (ADS)

    Golovin, Yu. M.; Zavelevich, F. S.; Nikulin, A. G.; Kozlov, D. A.; Monakhov, D. O.; Kozlov, I. A.; Arkhipov, S. A.; Tselikov, V. A.; Romanovskii, A. S.

    2014-12-01

    A spaceborne Fourier-transform infrared (FTIR) spectrometer was designed for measuring the spectra of the outgoing Earth's atmosphere radiation and serves for providing for the needs of online meteorology and climatology with regard to obtaining the following kinds of data: vertical profiles of temperature and humidity profiles in the troposphere and the lower stratosphere, the general and altitudinal ozone distribution, concentrations of small gaseous constituents, temperature of the underlying surface, etc. At present, works are underway at the Keldysh Research Centre for creating IKFS-series FTIR spectrometers for satellites in Sun-synchronous orbits: the IKFS-2 instrument for the Meteor-M spacecraft no. 2 of the Meteor-3M space complex (developed and supplied for testing together with the spacecraft) and an advanced IKFS-3 instrument for the Meteor-MP fourth-generation hydrometeorological and oceanographic space complex for Earth monitoring (at the developmental stage). The composition, functional diagram, and technical specifications of the FTIR spectrometers are presented.

  16. Quantitative analysis of virgin coconut oil in cream cosmetics preparations using fourier transform infrared (FTIR) spectroscopy.

    PubMed

    Rohman, A; Man, Yb Che; Sismindari

    2009-10-01

    Today, virgin coconut oil (VCO) is becoming valuable oil and is receiving an attractive topic for researchers because of its several biological activities. In cosmetics industry, VCO is excellent material which functions as a skin moisturizer and softener. Therefore, it is important to develop a quantitative analytical method offering a fast and reliable technique. Fourier transform infrared (FTIR) spectroscopy with sample handling technique of attenuated total reflectance (ATR) can be successfully used to analyze VCO quantitatively in cream cosmetic preparations. A multivariate analysis using calibration of partial least square (PLS) model revealed the good relationship between actual value and FTIR-predicted value of VCO with coefficient of determination (R2) of 0.998.

  17. 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.

  18. Monitoring incinerator emissions from remote sites using Fourier transform infrared spectroscopy (FTIR)

    SciTech Connect

    Demirgian, J.C.; Spurgash, S.M.; Snyder, C.T.

    1990-01-01

    Fourier transform infrared spectroscopy (FTIR) provides the potential to monitor incinerator emissions remotely and passively from air-mounted (helicopter) or ground-mounted (car) locations. The objective of this work was to extend the application of remote FTIR as an incinerator monitor to simple mixtures released in the laboratory and in the field. Initial data were collected for two commonly used principal organic hazardous components (POHCs), chloroform and carbon tetrachloride. To simulate mixtures that are more difficult to identify and quantify, subsequent laboratory and field studies were performed with methanol and diethyl malonate mixtures. The sensitivity of the equipment is currently in the region of low parts-per-million-per meter of air measured. Remote FTIR was able to identify and quantify components with overlapping absorbances in the presence of interference from carbon dioxide. 1 ref., 5 figs., 4 tabs.

  19. High-definition Fourier transform infrared spectroscopic imaging of prostate tissue

    NASA Astrophysics Data System (ADS)

    Wrobel, Tomasz P.; Kwak, Jin Tae; Kadjacsy-Balla, Andre; Bhargava, Rohit

    2016-03-01

    Histopathology forms the gold standard for cancer diagnosis and therapy, and generally relies on manual examination of microscopic structural morphology within tissue. Fourier-Transform Infrared (FT-IR) imaging is an emerging vibrational spectroscopic imaging technique, especially in a High-Definition (HD) format, that provides the spatial specificity of microscopy at magnifications used in diagnostic surgical pathology. While it has been shown for standard imaging that IR absorption by tissue creates a strong signal where the spectrum at each pixel is a quantitative "fingerprint" of the molecular composition of the sample, here we show that this fingerprint also enables direct digital pathology without the need for stains or dyes for HD imaging. An assessment of the potential of HD imaging to improve diagnostic pathology accuracy is presented.

  20. Prediction of Japanese green tea ranking by fourier transform near-infrared reflectance spectroscopy.

    PubMed

    Ikeda, Tatsuhiko; Kanaya, Shigehiko; Yonetani, Tsutomu; Kobayashi, Akio; Fukusaki, Eiichiro

    2007-11-28

    A rapid and easy determination method of green tea's quality was developed by using Fourier transform near-infrared (FT-NIR) reflectance spectroscopy and metabolomics techniques. The method is applied to an online measurement and an online prediction of green tea's quality. FT-NIR was employed to measure green tea metabolites' alteration affected by green tea varieties and manufacturing processes. A set of ranked green tea samples from a Japanese commercial tea contest was analyzed to create a reliable quality-prediction model. As multivariate analyses, principal component analysis (PCA) and partial least-squares projections to latent structures (PLS) were used. It was indicated that the wavenumber region from 5500 to 5200 cm(-1) had high correlation with the quality of the tea. In this study, a reliable quality-prediction model of green tea has been achieved.

  1. Microchemical Structure of Soybean Seeds Revealed in Situ by Ultraspatially Resolved Synchrotron Fourier Transformed Infrared Microspectroscopy

    SciTech Connect

    Pietrzak,L.; Miller, S.

    2005-01-01

    The distribution of water in soybean seeds during imbibition varies with the chemical composition of the tissue. To understand the dynamics of imbibition, the proteins, lipids, and carbohydrates of the cotyledons and hilum region in mature soybean seeds were mapped using synchrotron Fourier transformed infrared microspectroscopy, based on characteristic peaks for each component: amide I at 1650 cm{sup -1} and amide II at 1550 cm{sup -1} for protein, lipid ester stretch at 1545 cm{sup -1}, and the region from 1200 to 900 cm{sup -1} for carbohydrates. The amount and configuration of the proteins varied across the cotyledon, as well as the amount of lipid and carbohydrate. It was found that protein distribution across the cotyledon is similar to water distribution during imbibition. The chemistry of the hilum region was also studied, as this is the point of water entry, and differences in the chemical composition of the tissues studied were observed.

  2. Determination of mean-particle size by diffuse reflectance infrared transform spectrometry

    SciTech Connect

    Tsuge, A.; Uwamino, Y.; Ishizuku, T.; Suzuki, K. )

    1993-01-01

    The mean particle diameter of a powder was measured by diffuse reflectance infrared Fourier transform (DRIFT) spectrometry, using a calibration curve relating the spectral intensity, plotted in Kubelka-Munk units, to the mean particle diameter. The particle sizes of three commercially available Si[sub 3]N[sub 4] powders were determined, using the calibration curve. The analytical results agreed well with the results obtained with a light diffraction and scattering particle counter, i.e., a microtrack analyzer, only with the two powders which had a narrow particle-size distribution. The method can, thus, be used to determine the mean particle size of the Si[sub 3]N[sub 4] in an Si[sub 3]N[sub 4]-alumina mixture.

  3. Identification of Bacterial Spores using Statistical Analysis of Fourier Transform Infrared Photoacoustic Spectroscopy Data

    SciTech Connect

    Thompson, Sandra E.; Foster, Nancy S.; Johnson, Timothy J.; Valentine, Nancy B.; Amonette, James E.

    2003-08-28

    Fourier Transform Infrared Photoacoustic Spectroscopy (FTIR-PAS) has been applied for the first time to the identification and speciation of bacterial spores. With minimal preparation the spores were deposited into the photoacoustic sample cup and their spectra recorded. A total of 40 different samples of 5 different strains of Bacillus spores were analyzed: Bacillus subtilis ATCC 49760, Bacillus atrophaeus ATCC 49337, Bacillus subtilis 6051, Bacillus thuringiensis ssp. kurstaki, and Bacillus globigii Dugway. The statistical methods used included principal-component analysis (PCA), classification and regression trees (CART), and Mahalanobis-distance calculations. Internal cross-validation studies successfully classify the spores according to their bacterial strain in 38 of 40 cases (95%) and 36 of 40 (90%) in cross-validation. Analysis of fifteen blind samples, which included library and other spores, and nonbacterial materials, resulted in correct strain classification the blind samples that were members of the library and correct rejection of the nonbacterial samples.

  4. Fourier transform infrared imaging analysis in discrimination studies of St. John's wort (Hypericum perforatum).

    PubMed

    Huck-Pezzei, V A; Pallua, J D; Pezzei, C; Bittner, L K; Schönbichler, S A; Abel, G; Popp, M; Bonn, G K; Huck, C W

    2012-10-01

    In the present study, Fourier transform infrared (FTIR) imaging and data analysis methods were combined to study morphological and molecular patterns of St. John's wort (Hypericum perforatum) in detail. For interpretation, FTIR imaging results were correlated with histological information gained from light microscopy (LM). Additionally, we tested several evaluation processes and optimized the methodology for use of complex FTIR microscopic images to monitor molecular patterns. It is demonstrated that the combination of the used spectroscopic method with LM enables a more distinct picture, concerning morphology and distribution of active ingredients, to be gained. We were able to obtain high-quality FTIR microscopic imaging results and to distinguish different tissue types with their chemical ingredients.

  5. High resolution infrared spectroscopy of planetary molecules using diode lasers and Fourier transform spectrometers

    NASA Technical Reports Server (NTRS)

    Jennings, Donald E.

    1990-01-01

    Modern observations of infrared molecular lines in planets are performed at spectral resolutions which are as high as those available in the laboratory. Analysis of such data requires laboratory measurements at the highest possible resolution, which also yield accurate line positions and intensities. For planetary purposes the spectrometer must be coupled to sample cells which can be reduced in temperature and varied in pressure. An approach which produces the full range of required molecular line parameters uses a combination of tunable diode lasers and Fourier transform spectrometers (FTS). The FTS provides board spectral coverage and good calibration accuracy, while the diode laser can be used to study those regions which are not resolved by the FTS.

  6. Geographical traceability of Marsdenia tenacissima by Fourier transform infrared spectroscopy and chemometrics.

    PubMed

    Li, Chao; Yang, Sheng-Chao; Guo, Qiao-Sheng; Zheng, Kai-Yan; Wang, Ping-Li; Meng, Zhen-Gui

    2016-01-05

    A combination of Fourier transform infrared spectroscopy with chemometrics tools provided an approach for studying Marsdenia tenacissima according to its geographical origin. A total of 128 M. tenacissima samples from four provinces in China were analyzed with FTIR spectroscopy. Six pattern recognition methods were used to construct the discrimination models: support vector machine-genetic algorithms, support vector machine-particle swarm optimization, K-nearest neighbors, radial basis function neural network, random forest and support vector machine-grid search. Experimental results showed that K-nearest neighbors was superior to other mathematical algorithms after data were preprocessed with wavelet de-noising, with a discrimination rate of 100% in both the training and prediction sets. This study demonstrated that FTIR spectroscopy coupled with K-nearest neighbors could be successfully applied to determine the geographical origins of M. tenacissima samples, thereby providing reliable authentication in a rapid, cheap and noninvasive way.

  7. The Effect of Soft Tissue on Temperature Estimation from Burnt Bone Using Fourier Transform Infrared Spectroscopy.

    PubMed

    Ellingham, Sarah T D; Thompson, Tim J U; Islam, Meez

    2016-01-01

    This study investigated the effect of soft tissue and different exposure times on the prediction of burning temperatures of bone when using Fourier transform infrared spectroscopy (FTIR). Ovis aries rib bones were burnt at different temperatures and for varying time intervals. Results of a linear regression analysis indicated that burn temperatures can be predicted with a standard error of ±70 °C from defleshed bone spectra. Exposure time does not have a significant impact on prediction accuracy. The presence of soft tissue has a significant impact on heat-induced changes of the bone matrix in low (<300 °C) as well as high temperatures (>800 °C), slowing down combustion in the former and accelerating it in the latter (p < 0.05). At medium temperatures, no significant difference was noted. These results provide forensic investigators a new perspective with which to interpret the results of crystallinity measures derived from burnt bone.

  8. Reorganizational dynamics of multilamellar lipid bilayer assemblies using continuously scanning Fourier transform infrared spectroscopic imaging.

    PubMed

    Huffman, Scott W; Schlücker, Sebastian; Levin, Ira W

    2004-07-01

    We employ an implementation of rapid-scan Fourier transform infrared (FT-IR) microspectroscopic imaging to acquire time-resolved images for assessing the non-repetitive reorganizational dynamics of aqueous dispersions of multilamellar lipid vesicles (MLVs) derived from distearoylphosphatidylcholine (DSPC). The spatially and temporally resolved images allow direct and simultaneous determinations of various physical and chemical properties of the MLVs, including the main thermal gel to liquid crystalline phase transition, comparisons of vesicle diffusion rates in both phases and the variation in lipid bilayer packing properties between the inner and outer lamellae defining the vesicle. Specifically, in the lipid liquid crystalline phase, the inner bilayers of the MLVs are more intermolecularly ordered than the outer regions, while the intramolecular acyl chain order/disorder parameters, reflecting the overall characteristics of the fluid phase, remain uniform across the vesicle diameter. In contrast, the lipid vesicle gel phase displays no intermolecular or intramolecular dependence as a function of distance from the MLV center.

  9. Biochemical differentiation of mycelium and yeast forms of Paracoccidioides brasiliensis by Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Castilho, Maiara L.; Campos, Claudia B. L.; Matos, Tatiana G. F.; de Abreu, Geraldo M. A.; Martin, Airton A.; Raniero, Leandro

    2012-01-01

    Paracoccidioides brasiliensis the etiological agent of paracoccidioidomycosis, is a dimorphic fungus existing as mycelia in the environment (or at 25 °C in vitro) and as yeast cells in the human host (or at 37°C in vitro). The most prominent difference between both forms is probably the cell wall polysaccharide, being 1,3-β-glucan usually found in mycelia and 1,3-α-glucan found in yeasts, but a plethora of other differences have already been described. In this work, we performed a Fourier Transform Infrared Spectroscopy analysis to compare the yeast and mycelia forms of P. brasiliensis and found additional biochemical differences. The analysis of the spectra showed that differences were distributed in chemical bonds of proteins, lipids and carbohydrates.

  10. 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.

  11. Study of Fourier transform infrared spectra of cockroach nervous tissue and chitin

    NASA Astrophysics Data System (ADS)

    Ghadage, Vijay H.; Kulkarni, Gauri R.; Bhoraskar, Sudha V.

    2012-03-01

    Fourier Transform Infrared Spectroscopy (FTIR) is a very sensitive tool which is capable of providing strong insight on structural and functional changes in lipids and proteins induced by laser radiation. In the present work cockroach nervous tissue and chitin from tibia region are irradiated with Nd: YAG laser (λ= 1064 nm, Power =150mW) via fiber optics (Numerical aperture=0.22, diameter = 8 μ). Nd: YAG laser exposure time is varied from 10 sec to 50 sec for nervous tissue and chitin. FTIR (Fourier Transform Infra Red spectra) of cockroach nervous tissue and chitin are compared before and after laser irradiation. The FTIR spectrum of non irradiated cockroach nervous tissue shows clearly the peaks due to O-H (Carboxylic acid), C=O (Amide I), C=C (Aromatic), N=0 (Nitro), C-H (Alkenes), CH (Aromatics). FTIR Spectra of non irradiated cockroach chitin clearly shows O-H (Carboxylic acid), C=O (Carbonyl stretch), C=C (Aromatic), N=O (Nitro), C-O, (anhydrides), C-H (Alkenes stretch) group. FTIR spectra of laser radiated nervous tissue from cockroach tibia and chitin shows significant changes in transmittance for O-H, C=O, C=C, C-H, N=O, C-O and C-H groups. The percentage transmittance increases for O-H, C=C group for exposure time 10sec, 40sec and 50 sec for nervous tissue. The percentage transmittance increases for O-H, C=C group for exposure time 10sec, 20sec, 30sec and 40 sec for chitin. The study shows clearly that FTIR spectroscopy of nervous tissue can reveal the interactions between infrared laser light and nervous tissue.

  12. Measurement of key compositional parameters in two species of energy grass by Fourier transform infrared spectroscopy.

    PubMed

    Allison, Gordon G; Morris, Catherine; Hodgson, Edward; Jones, Jenny; Kubacki, Michal; Barraclough, Tim; Yates, Nicola; Shield, Ian; Bridgwater, Anthony V; Donnison, Iain S

    2009-12-01

    Two energy grass species, switch grass, a North American tuft grass, and reed canary grass, a European native, are likely to be important sources of biomass in Western Europe for the production of biorenewable energy. Matching chemical composition to conversion efficiency is a primary goal for improvement programmes and for determining the quality of biomass feed-stocks prior to use and there is a need for methods which allow cost effective characterisation of chemical composition at high rates of sample through-put. In this paper we demonstrate that nitrogen content and alkali index, parameters greatly influencing thermal conversion efficiency, can be accurately predicted in dried samples of these species grown under a range of agronomic conditions by partial least square regression of Fourier transform infrared spectra (R(2) values for plots of predicted vs. measured values of 0.938 and 0.937, respectively). We also discuss the prediction of carbon and ash content in these samples and the application of infrared based predictive methods for the breeding improvement of energy grasses.

  13. Fourier Transform Infrared spectrum of the OCD bending mode in methanol-D1

    NASA Astrophysics Data System (ADS)

    Mukhopadhyay, Indra

    2016-03-01

    The infrared (IR) spectra corresponding to OCD bending vibration of asymmetrically deuterated methanol species CH2DOH have been recorded with a Fourier Transform Spectrometer. The spectrum shows a typical structure of a parallel a-type band. This is expected because the bending vibration mainly executed parallel to the symmetry axis The Q-branch lines are grouped closely around 896 cm-1 and the P- and R-Branches show complex structure. Nonetheless it was possible to assign a-type P- and R-branch lines up to K value of 8 and J value up to about 20 in most cases. The Q-branch lines for higher K values can be followed to about J = 15, the presence of which confirmed the assignments. The observations suggest that in the OCD bend some energy levels are highly interacted by highly excited torsional state from the ground torsional state. A full catalogue is presented along with the effective molecular parameters. An intensity anomaly was also observed in the transitions. So far it has been possible to assign only transitions between e0 ← e0 states. Plausible explanations of intensity anomaly are presented. Lastly, a number of optically pumped far infrared (FIR) laser lines have been assigned either to exact or tentative quantum states. These assignments should prove valuable for production of new FIR laser lines.

  14. Detection of citrus Huanglongbing by Fourier transform infrared-attenuated total reflection spectroscopy.

    PubMed

    Hawkins, Samantha A; Park, Bosoon; Poole, Gavin H; Gottwald, Timothy; Windham, William R; Lawrence, Kurt C

    2010-01-01

    Citrus Huanglongbing (HLB, also known as citrus greening disease) was discovered in Florida in 2005 and is spreading rapidly amongst the citrus growing regions of the state. Detection via visual symptoms of the disease is not a long-term viable option. New techniques are being developed to test for the disease in its earlier presymptomatic stages. Fourier transform infrared-attenuated total reflection (FT-IR-ATR) spectroscopy is a candidate for rapid, inexpensive, early detection of the disease. The mid-infrared region of the spectrum reveals dramatic changes that take place in the infected leaves when compared to healthy non-infected leaves. The carbohydrates that give rise to peaks in the 900-1180 cm(-1) range are reliable in distinguishing leaves from infected plants versus non-infected plants. A model based on chemometrics was developed using the spectra from 179 plants of known disease status. This model then correctly predicted the status of >95% of the plants tested.

  15. Enzymatic transesterification monitored by an easy-to-use Fourier transform infrared spectroscopy method.

    PubMed

    Natalello, Antonino; Sasso, Francesco; Secundo, Francesco

    2013-01-01

    Transesterification of triglycerides with short chain alcohols is the key reaction in biodiesel production, in addition to other applications in chemical synthesis. However, it is crucial to optimize reaction conditions to make enzymatic transesterification a cost-effective and competitive process. In this work, a new, easy Fourier transform infrared (FTIR) spectroscopic approach for monitoring the transesterification reaction is reported and compared with a gas-chromatographic method. The concentration of the total methyl esters in the reaction mixture is determined from the peak intensity at ∼1435 cm(-1) in the second derivatives of the FTIR absorption spectra using a linear regression calibration. Interestingly, we found that the use of second derivatives allows an accurate determination of the methyl esters without the interference of free fatty acids. Moreover, information on substrate hydrolysis can be obtained within the same measurement by the infrared absorption at ∼1709 cm(-1) . We applied this approach to monitor methanolysis and hydrolysis reactions catalyzed by different commercial lipases, which displayed different sensitivities to methanol inhibition. Therefore, the FTIR approach reported in this work represents a rapid, inexpensive, and accurate method to monitor enzymatic transesterification, requiring very limited sample preparation and a simple statistical analysis of the spectroscopic data. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  16. Studies on Nephrite and Jadeite Jades by Fourier Transform Infrared (ftir) and Raman Spectroscopic Techniques

    NASA Astrophysics Data System (ADS)

    Tan, T. L.; Ng, L. L.; Lim, L. C.

    2013-10-01

    The mineralogical properties of black nephrite jade from Western Australia are studied by Fourier transform infrared (FTIR) spectroscopy using both transmission and specular reflectance techniques in the 4000-400 cm-1 wavenumber region. The infrared absorption peaks in the 3700-3600 cm-1 region which are due to the O-H stretching mode provides a quantitative analysis of the Fe/(Fe+Mg) ratio in the mineral composition of jade samples. The Fe/(Fe+Mg) percentage in black nephrite is found to be higher than that in green nephrite, but comparable to that of actinolite (iron-rich nephrite). This implies that the mineralogy of black nephrite is closer to actinolite than tremolite. The jade is also characterized using Raman spectroscopy in the 1200-200 cm-1 region. Results from FTIR and Raman spectroscopic data of black nephrite jade are compared with those of green nephrite jade from New Zealand and jadeite jade from Myanmar. Black nephrite appears to have a slightly different chemical composition from green nephrite. Spectra from FTIR and Raman spectroscopic techniques were found to be useful in differentiating black nephrite, green nephrite, and green jadeite jades. Furthermore, data on refractive index, specific gravity, and hardness of black nephrite jade are measured and compared with those of green nephrite and of jadeite jade.

  17. Representation and transformation of Langley's map of the infrared solar spectrum

    NASA Astrophysics Data System (ADS)

    Loettgers, Andrea

    In 1900, after 18 years of research, the American astrophysicist Samuel Pierpont Langley published the final report of his investigations in the infrared region of the solar spectrum. (See Samuel P. Langley: Annals of the Astrophysical Observatory of the Smithsonian Institution, Vol. 1, Washington: Goverment Printing Office, 1900.) In this report one finds three different types of maps of the infrared region, extending from 1.1 mu-m to 5.3 mu-m and showing the positions of 750 absorption lines: a bolograph, a line spectrum and a normal spectrum. (The bolograph, the line spectrum and the normal spectrum are accessible as pl. XX and XXIV at http://adsbit.harvard.edu/books/saoann/.) Looking at these three distinct forms of representation raises the questions: Why did Langley decide to use three representations for the visualization of his results? How are these distinct representations connected? An analysis of the first question will provide further insight into the ``connection between instruments, practices, and the visual'', into the recording, evaluation and processing of the data and, furthermore, into the historical and disciplinary contexts. The prevailing trend toward the automation of measuring and registration processes, and the associated claim of `mechanical objectivity', together with standards concerning precision and completeness set by Henry Rowland's photographic measurements in the visible part of the spectrum, turn out to be the strongest elements in the development of the different forms of representation and their respective transformations.

  18. Comparison of passive-remote and conventional Fourier transform infrared systems for continuously monitoring incinerator emissions

    SciTech Connect

    Demirgian, J.C.; Hammer, C.L.; Kroutil, R.T.

    1992-07-01

    Significant improvements in detection technology are needed to comply with the requirements in the Clean Air Act of 1990, Title 3, which requires the monitoring of air toxics. Fourier transform infrared (FTIR) spectroscopy can satisfy these requirements in two different modes. Conventional FTIR spectrometers can be installed on-stream so that a vapor stream enters an infrared cell for analysis. Other types of FTIR spectrometers can detect chemical plumes remotely, measure the natural emissions of the molecules in the plume. The samples do not come to the instrument, and the instrument has neither source nor reflector mirrors. We will discuss the applications of FTIR spectrometry for both conventional and passive-remote FTIR spectroscopy. Some applications of conventional FTIR include a continuous emission monitor for measuring incinerator emissions and determining indoor air quality. Passive-remote FTIR spectroscopy can be used to identify and track a chemical plume. It can also be used to detect fugitive emissions. Hence, it can be used as an independent means to assure compliance with environmental regulations in real-time. Because of the relatively simple instrumentation, passive-remote instruments can be helicopter- or vehicle-mounted for mobile detection of plumes.

  19. Comparison of passive-remote and conventional Fourier transform infrared systems for continuously monitoring incinerator emissions

    SciTech Connect

    Demirgian, J.C.; Hammer, C.L. ); Kroutil, R.T. )

    1992-01-01

    Significant improvements in detection technology are needed to comply with the requirements in the Clean Air Act of 1990, Title 3, which requires the monitoring of air toxics. Fourier transform infrared (FTIR) spectroscopy can satisfy these requirements in two different modes. Conventional FTIR spectrometers can be installed on-stream so that a vapor stream enters an infrared cell for analysis. Other types of FTIR spectrometers can detect chemical plumes remotely, measure the natural emissions of the molecules in the plume. The samples do not come to the instrument, and the instrument has neither source nor reflector mirrors. We will discuss the applications of FTIR spectrometry for both conventional and passive-remote FTIR spectroscopy. Some applications of conventional FTIR include a continuous emission monitor for measuring incinerator emissions and determining indoor air quality. Passive-remote FTIR spectroscopy can be used to identify and track a chemical plume. It can also be used to detect fugitive emissions. Hence, it can be used as an independent means to assure compliance with environmental regulations in real-time. Because of the relatively simple instrumentation, passive-remote instruments can be helicopter- or vehicle-mounted for mobile detection of plumes.

  20. Various new applications of fiber optic infrared Fourier transform spectroscopy for dermatology

    NASA Astrophysics Data System (ADS)

    Bruch, Reinhard F.; Afanasyeva, Natalia I.; Sukuta, Sydney; Brooks, Angelique L.; Makhine, Volodymyr; Kolyakov, Sergei F.

    1999-02-01

    Fiberoptical evanescent wave Fourier transform infrared (FEW- FTIR) spectroscopy has been applied in the middle infrared (MIR) wavelength range (3 to 20 micrometer) to the in vivo diagnostics of normal skin tissue, acupuncture points as well as precancerous and cancerous conditions. The FTIR-FEW technique, using nontoxic unclad fibers, is suitable for noninvasive, sensitive investigations of skin tissue for various dermatological studies of skin caner, aging, laser treatment, cosmetics, skin allergies, etc. This method is direct, nondestructive, and fast (seconds). Our optical fibers are nonhygroscopic, flexible, and characterized by extremely low losses. In this study, we have noninvasively investigated more than 300 cases of normal skin, acupuncture points, precancerous and cancerous tissue in the range of 1400 to 1800 cm-1. The results of our analysis of skin and other tissue are discussed in terms of structural and mathematical similarities and differences on a molecular level. In addition, we have also performed cluster analysis, using principal component scores, to confirm pathological classifications and to discriminate between genders. We have found good agreement with prior pathological classifications for normal skin tissue and melanoma tumors and normal females were distinctly separate from males.

  1. Fourier Transform Infrared Spectroscopy: A Potential Technique for Noninvasive Detection of Spermatogenesis

    PubMed Central

    Gilany, Kambiz; Pouracil, Roudabeh Sadat Moazeni; Sadeghi, Mohammad Reza

    2014-01-01

    Background The seminal plasma is an excellent source for noninvasive detection of spermatogenesis. The seminal plasma of normospermic and azoospermic men has been analyzed for detection of spermatogenesis. Methods Optical spectroscopy (Attenuated Total Reflectance-Infrared spectroscopy (ATR-IR) and Fourier Transform infrared spectroscopy (FT-IR) has been used to analyze the seminal plasma and the metabolome of seminal plasma for detection of spermatogenesis. Results The seminal plasma of normospermic and azoospermic men has been analyzed by ATR-IR. The results show that there is a pattern variation in the azoospermic men compared to normospermic men. However, the seminal plasma is too complex to show significant pattern variation. Therefore, the metabolome which is a subcomponent of the seminal plasma was analyzed. The seminal plasma metabolome of normospermic and azoospermic men has been analyzed by FT-IR. A significant pattern change was observed. The data combined with chemometrics analysis showed that significant changes are observed at metabolome level. Conclusion We suggest that FT-IR has the potential as a diagnostic tool instead of testicular biopsy. PMID:24523955

  2. A novel wire mesh "cell" for studying lipid oxidative processes by fourier transform infrared spectroscopy.

    PubMed

    García-González, Diego L; van de Voort, Frederik R

    2009-05-01

    A novel infrared (IR) sample handling accessory has been developed to monitor and study oxidation processes of edible oils under moderate temperature conditions by Fourier transform infrared (FT-IR) spectroscopy. A reusable stainless steel mesh IR "cell" was designed and evaluated from the standpoint of mesh size, transmission characteristics, its ability to entrap oil, and techniques to apply sample and normalize path length so as to obtain good quality, reproducible spectra. The concept is to entrap oil within the mesh by means of its inherent surface tension and to take advantage of the high surface area provided by the mesh to facilitate rapid oxidation of the oil by air at ambient or slightly elevated temperatures without having to resort to more extreme temperature conditions to track oxidative changes in real time. Changes taking place in canola oil at room temperature, in the dark and exposed to light, as well as at 50 degrees C are presented to illustrate the performance of the cell in monitoring oxidative changes in real time (e.g., formation of hydroperoxides, loss of cis and formation of trans double bonds). The mesh cell should be useful for comparing the relative performance of antioxidants as well as evaluating the oxidative stability of oils, among other applications.

  3. Evolution of wheat gliadins conformation during film formation: a fourier transform infrared study.

    PubMed

    Mangavel, C; Barbot, J; Popineau, Y; Guéguen, J

    2001-02-01

    The secondary structures of wheat gliadins (a major storage protein fraction from gluten) in film-forming solutions and their evolution during film formation were investigated by Fourier transform infrared spectroscopy. In the film-forming solution, wheat gliadins presented a mixture of different secondary structures, with an important contribution of beta-turns induced by proline residues. The presence of plasticizer did not have any influence on protein secondary structure in the film-forming solution. The evolution of protein conformation was followed during drying; the major feature of this evolution was a clear growing of the infrared band at 1622 cm(-1), characteristic of intermolecular hydrogen-bonded beta-sheets. This revealed the formation of protein aggregates during film drying. The influence of the drying temperature on film properties and gliadin secondary structures was also investigated. Higher drying temperatures induced an increase of both the tensile strength of the films and the amount of beta-sheets aggregates. Although the appearance of heat-induced disulfide bridge cross-links has already been described, there is clear evidence that hydrogen-bonded beta-sheets aggregates are also induced by thermal treatment. It was not possible, however, to determine whether there is a direct relationship between the occurrence of these aggregates and the increase of the tensile strength of the films.

  4. Millisecond Fourier-transform infrared difference spectra of bacteriorhodopsin's M412 photoproduct.

    PubMed Central

    Braiman, M S; Ahl, P L; Rothschild, K J

    1987-01-01

    We have obtained room-temperature transient infrared difference spectra of the M412 photoproduct of bacteriorhodopsin (bR) by using a "rapid-sweep" Fourier-transform infrared (FT-IR) technique that permits the collection of an entire spectrum (extending from 1000 to 2000 cm-1 with 8-cm-1 resolution) in 5 ms. These spectra exhibit less than 10(-4) absorbance unit of noise, even utilizing wet samples containing approximately 10 pmol of bR in the measuring beam. The bR----M transient difference spectrum is similar to FT-IR difference spectra previously obtained under conditions where M decay was blocked (low temperature or low humidity). In particular, the transient spectrum exhibits a set of vibrational difference bands that were previously attributed to protonation changes of several tyrosine residues on the basis of isotopic derivative spectra of M at low temperature. Our rapid-sweep FT-IR spectra demonstrate that these tyrosine/tyrosinate bands are also present under more physiological conditions. Despite the overall similarity to the low-temperature and low-humidity spectra, the room-temperature bR----M transient difference spectrum shows significant additional features in the amide I and amide II regions. These features' presence suggests that a small alteration of the protein backbone accompanies M formation under physiological conditions and that this conformational change is inhibited in the absence of liquid water. PMID:3474649

  5. Fourier transform infrared analysis of the thermal modification of human cornea tissue during conductive keratoplasty.

    PubMed

    Zhang, Li; Aksan, Alptekin

    2010-01-01

    This paper presents a study using in vitro Fourier transform infrared spectroscopy (FT-IR) analysis to determine the thermal damage induced to the human cornea by the conductive keratoplasty (CK) procedure. Human cornea tissues were treated with CK at different radiofrequency power (58-64%) and pulse duration (0.6-1.0 s) settings. The cornea tissues were cryo-sectioned and FT-IR analysis was performed to detect the extent of thermal damage by the second-derivative analysis of the infrared (IR) spectral bands corresponding to protein secondary structure. The protein amide I and II spectral bands measured in vitro mainly arose from collagen. The denatured cornea tissue showed a higher beta-sheet content than the native tissue. The extent of the thermal damage created by the CK treatment depended on power and duration settings, with the latter having a stronger effect. With clinical settings (60%, 0.6 s), the thermal damage area was confined within a radius of 100 microm. CK treatment duration had a more significant effect on the damage zone than the power setting.

  6. The study of a single BGC823 cell using Fourier transform infrared microspectroscopic imaging

    NASA Astrophysics Data System (ADS)

    Wang, Xin; Qi, Zeming; Wang, Shengyi; Liu, Gang; Gao, Helong; Tian, Yangchao

    2011-09-01

    In order to investigate gastric cancer at cellular and sub-cellular level, a single human gastric adenocarcinoma BGC823 cell was studied by an infrared microscope equipped with a focal plane array (FPA) detector. The spectra showed difference between the nucleus and the endoplasmic reticulum (ER) of the BGC823 cell. The peak of v asPO 2- was shifted to a higher wavenumber at the nucleus compared with that at the ER. The height ratios of 2954 cm -1/2922 cm -1 (CH 3/CH 2) and 1088 cm -1/1539 cm -1 (DNA/amide II) of the nucleus were significantly higher than those of the ER. Furthermore, chemical images reveal the intensity distributions of lipids, proteins and DNA of the single BGC823 cell, and the intense absorptions of proteins and DNA were observed in the nuclear region of the cell while the intense absorption of lipids was found in the ER region of the cell. The Fourier transform infrared (FTIR) microspectroscopic imaging result indicates the study of the single gastric cancer cell at sub-cellular level can be beneficial for knowing gastric cancer more which will be of great importance for the study and diagnosis of gastric cancer. The result also suggests that FPA is a useful tool in the study of a single cell and may be a powerful tool for study and diagnosis of gastric cancer.

  7. Fourier transform infrared spectroscopic imaging of cardiac tissue to detect collagen deposition after myocardial infarction

    NASA Astrophysics Data System (ADS)

    Cheheltani, Rabee; Rosano, Jenna M.; Wang, Bin; Sabri, Abdel Karim; Pleshko, Nancy; Kiani, Mohammad F.

    2012-05-01

    Myocardial infarction often leads to an increase in deposition of fibrillar collagen. Detection and characterization of this cardiac fibrosis is of great interest to investigators and clinicians. Motivated by the significant limitations of conventional staining techniques to visualize collagen deposition in cardiac tissue sections, we have developed a Fourier transform infrared imaging spectroscopy (FT-IRIS) methodology for collagen assessment. The infrared absorbance band centered at 1338 cm-1, which arises from collagen amino acid side chain vibrations, was used to map collagen deposition across heart tissue sections of a rat model of myocardial infarction, and was compared to conventional staining techniques. Comparison of the size of the collagen scar in heart tissue sections as measured with this methodology and that of trichrome staining showed a strong correlation (R=0.93). A Pearson correlation model between local intensity values in FT-IRIS and immuno-histochemical staining of collagen type I also showed a strong correlation (R=0.86). We demonstrate that FT-IRIS methodology can be utilized to visualize cardiac collagen deposition. In addition, given that vibrational spectroscopic data on proteins reflect molecular features, it also has the potential to provide additional information about the molecular structure of cardiac extracellular matrix proteins and their alterations.

  8. Analysis of human face skin surface molecules in situ by Fourier-transform infrared spectroscopy.

    PubMed

    Sakuyama, Shu; Hirabayashi, Chiaki; Hasegawa, Jun-Ichi; Yoshida, Satoshi

    2010-05-01

    For medical and dermatological researchers, it is important to realize the molecular dynamics and its control in the stratum corneum (SC) of human skin, which may be related to some skin abnormalities such as atopic dermatitis and skin pruritus. We have tried to analyze the periodic molecular dynamics of the outermost layers of SC in vivo. We measured the skin surface molecules of human face in situ non-invasively using a Fourier-transform infrared (FTIR) spectroscopy system attached with a newly designed attenuated total reflection (ATR) probe. The water-extracted components from the SC were also analyzed using mass spectrometry, an enzymatic assay and high-performance liquid chromatography characterization. The infrared spectral changes of some components on the face skin at around 1000-1200 cm(-1) with circa-monthly rhythms were observed when monitored for 10 months, and the components also showed a seasonal change. The analysis of different FTIR spectrum of the changeable components with circa-monthly rhythm suggested the presence of a lactate compound. The presence of magnesium lactate in a conjugated form was detected in the water extract of SC. We demonstrate that the periodically changed components of the human face skin contained magnesium lactate conjugate as a major component.

  9. Fourier transform infrared difference and time-resolved infrared detection of the electron and proton transfer dynamics in photosynthetic water oxidation.

    PubMed

    Noguchi, Takumi

    2015-01-01

    Photosynthetic water oxidation, which provides the electrons necessary for CO₂ reduction and releases O₂ and protons, is performed at the Mn₄CaO₅ cluster in photosystem II (PSII). In this review, studies that assessed the mechanism of water oxidation using infrared spectroscopy are summarized focusing on electron and proton transfer dynamics. Structural changes in proteins and water molecules between intermediates known as Si states (i=0-3) were detected using flash-induced Fourier transform infrared (FTIR) difference spectroscopy. Electron flow in PSII and proton release from substrate water were monitored using the infrared changes in ferricyanide as an exogenous electron acceptor and Mes buffer as a proton acceptor. Time-resolved infrared (TRIR) spectroscopy provided information on the dynamics of proton-coupled electron transfer during the S-state transitions. In particular, a drastic proton movement during the lag phase (~200μs) before electron transfer in the S3→S0 transition was detected directly by monitoring the infrared absorption of a polarizable proton in a hydrogen bond network. Furthermore, the proton release pathways in the PSII proteins were analyzed by FTIR difference measurements in combination with site-directed mutagenesis, isotopic substitutions, and quantum chemical calculations. Therefore, infrared spectroscopy is a powerful tool for understanding the molecular mechanism of photosynthetic water oxidation. This article is part of a Special Issue entitled: Vibrational spectroscopies and bioenergetic systems.

  10. Chemometric analysis of attenuated total reflectance infrared spectra of Proteus mirabilis strains with defined structures of LPS.

    PubMed

    Zarnowiec, Paulina; Mizera, Andrzej; Chrapek, Magdalena; Urbaniak, Mariusz; Kaca, Wieslaw

    2016-07-01

    Proteus spp. strains are some of the most important pathogens associated with complicated urinary tract infections and bacteremia affecting patients with immunodeficiency and long-term urinary catheterization. For epidemiological purposes, various molecular typing methods have been developed for this pathogen. However, these methods are labor intensive and time consuming. We evaluated a new method of differentiation between strains. A collection of Proteus spp. strains was analyzed by attenuated total reflectance Fourier transform infrared (ATR FT-IR) spectroscopy in the mid-infrared region. ATR FT-IR spectroscopy used in conjunction with a diamond ATR accessory directly produced the biochemical profile of the surface chemistry of bacteria. We conclude that a combination of ATR FT-IR spectroscopy and mathematical modeling provides a fast and reliable alternative for discrimination between Proteus isolates, contributing to epidemiological research. © The Author(s) 2016.

  11. [Fast determination of induction period of motor gasoline using Fourier transform attenuated total reflection infrared spectroscopy].

    PubMed

    Liu, Ya-Fei; Yuan, Hong-Fu; Song, Chun-Feng; Xie, Jin-Chun; Li, Xiao-Yu; Yan, De-Lin

    2014-11-01

    A new method is proposed for the fast determination of the induction period of gasoline using Fourier transform attenuated total reflection infrared spectroscopy (ATR-FTIR). A dedicated analysis system with the function of spectral measurement, data processing, display and storage was designed and integrated using a Fourier transform infrared spectrometer module and chemometric software. The sample presentation accessory designed which has advantages of constant optical path, convenient sample injection and cleaning is composed of a nine times reflection attenuated total reflectance (ATR) crystal of zinc selenide (ZnSe) coated with a diamond film and a stainless steel lid with sealing device. The influence of spectral scanning number and repeated sample loading times on the spectral signal-to-noise ratio was studied. The optimum spectral scanning number is 15 times and the optimum sample loading number is 4 times. Sixty four different gasoline samples were collected from the Beijing-Tianjin area and the induction period values were determined as reference data by standard method GB/T 8018-87. The infrared spectra of these samples were collected in the operating condition mentioned above using the dedicated fast analysis system. Spectra were pretreated using mean centering and 1st derivative to reduce the influence of spectral noise and baseline shift A PLS calibration model for the induction period was established by correlating the known induction period values of the samples with their spectra. The correlation coefficient (R2), standard error of calibration (SEC) and standard error of prediction (SEP) of the model are 0.897, 68.3 and 91.9 minutes, respectively. The relative deviation of the model for gasoline induction period prediction is less than 5%, which meets the requirements of repeatability tolerance in GB method. The new method is simple and fast. It takes no more than 3 minutes to detect one sample. Therefore, the method is feasible for implementing

  12. A prototype stationary Fourier transform spectrometer for near-infrared absorption spectroscopy.

    PubMed

    Li, Jinyang; Lu, Dan-feng; Qi, Zhi-mei

    2015-09-01

    A prototype stationary Fourier transform spectrometer (FTS) was constructed with a fiber-coupled lithium niobate (LiNbO3) waveguide Mach-Zehnder interferometer (MZI) for the purpose of rapid on-site spectroscopy of biological and chemical measurands. The MZI contains push-pull electrodes for electro-optic modulation, and its interferogram as a plot of intensity against voltage was obtained by scanning the modulating voltage from -60 to +60 V in 50 ms. The power spectrum of input signal was retrieved by Fourier transform processing of the interferogram combined with the wavelength dispersion of half-wave voltage determined for the MZI used. The prototype FTS operates in the single-mode wavelength range from 1200 to 1700 nm and allows for reproducible spectroscopy. A linear concentration dependence of the absorbance at λmax = 1451 nm for water in ethanolic solution was obtained using the prototype FTS. The near-infrared spectroscopy of solid samples was also implemented, and the different spectra obtained with different materials evidenced the chemical recognition capability of the prototype FTS. To make this prototype FTS practically applicable, work on improving its spectral resolution by increasing the maximum optical path length difference is in progress.

  13. Continuous wavelet transform-based feature selection applied to near-infrared spectral diagnosis of cancer.

    PubMed

    Chen, Hui; Lin, Zan; Mo, Lin; Wu, Hegang; Wu, Tong; Tan, Chao

    2015-01-01

    Spectrum is inherently local in nature since it can be thought of as a signal being composed of various frequency components. Wavelet transform (WT) is a powerful tool that partitions a signal into components with different frequency. The property of multi-resolution enables WT a very effective and natural tool for analyzing spectrum-like signal. In this study, a continuous wavelet transform (CWT)-based variable selection procedure was proposed to search for a set of informative wavelet coefficients for constructing a near-infrared (NIR) spectral diagnosis model of cancer. The CWT provided a fine multi-resolution feature space for selecting best predictors. A measure of discriminating power (DP) was defined to evaluate the coefficients. Partial least squares-discriminant analysis (PLS-DA) was used as the classification algorithm. A NIR spectral dataset associated to cancer diagnosis was used for experiment. The optimal results obtained correspond to the wavelet of db2. It revealed that on condition of having better performance on the training set, the optimal PLS-DA model using only 40 wavelet coefficients in 10 scales achieved the same performance as the one using all the variables in the original space on the test set: an overall accuracy of 93.8%, sensitivity of 92.5% and specificity of 96.3%. It confirms that the CWT-based feature selection coupled with PLS-DA is feasible and effective for constructing models of diagnostic cancer by NIR spectroscopy.

  14. In situ CF3 Detection in Low Pressure Inductive Discharges by Fourier Transform Infrared Spectroscopy

    NASA Technical Reports Server (NTRS)

    Kim, J. S.; Cappelli, M. A.; Sharma, S. P.; Arnold, J. O. (Technical Monitor)

    1998-01-01

    The detection of CF(x) (x=1-3) radicals in low pressure discharges using source gases such as CF4 and CHF3 is of importance to the understanding of their chemical structure and relevance in plasma based etching processes. These radicals are known to contribute to the formation of fluorocarbon polymer films, which affect the selectivity and anisotropy of etching. In this study, we present preliminary results of the quantitative measurement of trifluoromethyl radicals, CF3, in low pressure discharges. The discharge studied here is an inductively (transformer) coupled plasma (ICP) source in the GEC reference cell, operating on pure CF4 at pressures ranging from 10 - 100 mTorr, This plasma source generates higher electron number densities at lower operating pressures than obtainable with the parallel-plate capacitively coupled version of the GEC reference cell. Also, this expanded operating regime is more relevant to new generations of industrial plasma reactors being used by the microelectronics industry. Fourier transform infrared (FTIR) spectroscopy is employed to observe the absorption band of CF3 radicals in the electronic ground state X2Al in the region of 1233-1270/cm. The spectrometer is equipped with a high sensitivity HgCdTe (MCT) detector and has a fixed resolution of 0.125/cm. The CF3 concentrations are measured for a range of operating pressures and discharge power levels.

  15. In situ CF3 Detection in Low Pressure Inductive Discharges by Fourier Transform Infrared Spectroscopy

    NASA Technical Reports Server (NTRS)

    Kim, J. S.; Cappelli, M. A.; Sharma, S. P.; Arnold, J. O. (Technical Monitor)

    1998-01-01

    The detection of CF(x) (x=1-3) radicals in low pressure discharges using source gases such as CF4 and CHF3 is of importance to the understanding of their chemical structure and relevance in plasma based etching processes. These radicals are known to contribute to the formation of fluorocarbon polymer films, which affect the selectivity and anisotropy of etching. In this study, we present preliminary results of the quantitative measurement of trifluoromethyl radicals, CF3, in low pressure discharges. The discharge studied here is an inductively (transformer) coupled plasma (ICP) source in the GEC reference cell, operating on pure CF4 at pressures ranging from 10 - 100 mTorr, This plasma source generates higher electron number densities at lower operating pressures than obtainable with the parallel-plate capacitively coupled version of the GEC reference cell. Also, this expanded operating regime is more relevant to new generations of industrial plasma reactors being used by the microelectronics industry. Fourier transform infrared (FTIR) spectroscopy is employed to observe the absorption band of CF3 radicals in the electronic ground state X2Al in the region of 1233-1270/cm. The spectrometer is equipped with a high sensitivity HgCdTe (MCT) detector and has a fixed resolution of 0.125/cm. The CF3 concentrations are measured for a range of operating pressures and discharge power levels.

  16. A Static Imaging Fourier Transform Spectrometer (SIFTS) for infrared remote sensing

    NASA Astrophysics Data System (ADS)

    Mortimer, Hugh; Hussain, Ali

    2017-04-01

    A Static Imaging Fourier Transform Spectrometer, SIFTS, has been developed for hyperspectral remote sensing in the infrared. The compact instrument has no moving components and so is insensitive to vibration. It has been optimised for operation from the Near (3 microns) to Mid Infrared (15 microns) through the use of an uncooled, wideband microbolometer detector array. The resolution across this spectral range has been shown to be 8cm-1. This instrument is inherently imaging, whereby spectral information is recorded along the of the detector array whilst imaging information is recorded down the column of the detector array. The Connes advantage, inherent to the Michelson spectrometer Fourier Transform Spectrometer (FTS), whereby the spectral wavelength accuracy is referenced to a stabilised laser has also been demonstrated in the SIFTS instrument. This has been implemented through the use of an expanded internal laser diode with Distributed Bragg Reflector (DFB) which acts as the calibration source used to maintain the wavelength stability of the SIFTS instrument. As there are no moving components, the instrument is compact, light and insensitive to mechanical vibration, additionally the speed of measurement is determined by the frame rate of the detector array. Thus, this instrument has a temporal advantage over common Michelson FTIR instruments. The novel optical design has reduced the optics to only 3 optical components, and the detector array, to generate and measure the interferogram. The experimental performance of the SIFTS instrument is demonstrated in measurements against theoretical and The technique is based on a static optical configuration whereby light is split into two paths and made to recombine along a focal plane producing an interference pattern. The spectral information is returned using a detector array to digitally capture the interferogram which can then be processed into a spectrum by applying a Fourier transform. As there are no moving

  17. 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…

  18. Detection and classification of salmonella serotypes using spectral signatures collected by fourier transform infrared (FT-IR) spectroscopy

    USDA-ARS?s Scientific Manuscript database

    Spectral signatures of Salmonella serotypes namely Salmonella Typhimurium, Salmonella Enteritidis, Salmonella Infantis, Salmonella Heidelberg and Salmonella Kentucky were collected using Fourier transform infrared spectroscopy (FT-IR). About 5-10 µL of Salmonella suspensions with concentrations of 1...

  19. Characterization of southern yellow pine bark layers by Attenuated Total Reflectance (ATR) and Fourier Transform Infrared (FT-IR) Spectroscopy

    Treesearch

    Thomas L. Eberhardt

    2009-01-01

    The outer bark (rhytidome) of the southern yellow pines is a complex structure comprised of alternating layers of obliterated phloem and periderm tissues, with the latter comprised of three layers, those being phellem, phellogen, and phelloderm. An attenuated total reflectance (ATR) sampling accessory, coupled with a Fourier transform infrared (FTIR) spectrometer,...

  20. PLANE-INTEGRATED OPEN-PATH FOURIER TRANSFORM INFRARED SPECTROMETRY METHODOLOGY FOR ANAEROBIC SWINE LAGOON EMISSION MEASUREMENTS

    EPA Science Inventory

    Emissions of ammonia and methane from an anaerobic lagoon at a swine animal feeding operation were evaluated five times over a period of two years. The plane-integrated (PI) open-path Fourier transform infrared spectrometry (OP-FTIR) methodology was used to transect the plume at ...

  1. “Self-absorption” phenomenon in near-infrared Fourier transform Raman spectroscopy of cellulosic and lignocellulosic materials

    Treesearch

    Umesh P. Agarwal; Nancy Kawai

    2005-01-01

    While cellulosic and lignocellulosic materials have been studied using conventional Raman spectroscopy, availability of near-infrared (NIR) Fourier transform (FT) Raman instrumentation has made studying these materials much more convenient. This is especially true because the problem of laser-induced fluorescence can be avoided or minimized in FT- Raman (NIR Raman)...

  2. 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…

  3. PLANE-INTEGRATED OPEN-PATH FOURIER TRANSFORM INFRARED SPECTROMETRY METHODOLOGY FOR ANAEROBIC SWINE LAGOON EMISSION MEASUREMENTS

    EPA Science Inventory

    Emissions of ammonia and methane from an anaerobic lagoon at a swine animal feeding operation were evaluated five times over a period of two years. The plane-integrated (PI) open-path Fourier transform infrared spectrometry (OP-FTIR) methodology was used to transect the plume at ...

  4. CHARACTERIZATION OF AMBIENT PM2.5 AEROSOL AT A SOUTHEASTERN US SITE: FOURIER TRANSFORM INFRARED ANALYSIS OR PARTICLE PHASE

    EPA Science Inventory

    During a field study in the summer of 2000 in the Research Triangle Park (RTP), aerosol samples were collected using a five stage cascade impactor and subsequently analyzed using Fourier Transform Infrared Spectroscopy (FTIR). The impaction surfaces were stainless steel disks....

  5. [Evaluation of nutrient release profiles from polymer coated fertilizers using Fourier transform mid-infrared photoacoustic spectroscopy].

    PubMed

    Shen, Ya-zhen; Du, Chang-wen; Zhou, Jian-min; Wang, Huo-yan; Chen, Xiao-qin

    2012-02-01

    The acrylate-like materials were used to develop the polymer coated controlled release fertilizer, the nutrients release profiles were determined, meanwhile the Fourier transform mid-infrared photoacoustic spectra of the coatings were recorded and characterized; GRNN model was used to predict the nutrients release profiles using the principal components of the mid-infrared photoacoustic spectra as input. Results showed that the GRNN model could fast and effectively predict the nutrient release profiles, and the predicted calibration coefficients were more than 0.93; on the whole, the prediction errors (RMSE) were influenced by the profiling depth of the spectra, the average prediction error was 10.28%, and the spectra from the surface depth resulted in a lowest prediction error with 7.14%. Therefore, coupled with GRNN modeling, Fourier transform mid-infrared photoacoustic spectroscopy can be used as an alternative new technique in the fast and accurate prediction of nutrient release from polymer coated fertilizer.

  6. Preliminary evidence of oxidation in standard oven drying of cotton: attenuated total reflectance/ Fourier transform spectroscopy, colorimetry, and particulate matter formation

    USDA-ARS?s Scientific Manuscript database

    Moisture is paramount to cotton fiber properties dictating harvesting, ginning, storage and spinning as well as others. Currently, oven drying in air is often utilized to generate the percentage of moisture in cotton fibers. Karl Fischer Titration another method for cotton moisture, has been compa...

  7. Open-path Fourier transform infrared studies of large-scale laboratory biomass fires

    NASA Astrophysics Data System (ADS)

    Yokelson, Robert J.; Griffith, David W. T.; Ward, Darold E.

    1996-09-01

    A series of nine large-scale, open fires was conducted in the Intermountain Fire Sciences Laboratory (IFSL) controlled-environment combustion facility. The fuels were pure pine needles or sagebrush or mixed fuels simulating forest-floor, ground fires; crown fires; broadcast burns; and slash pile burns. Mid-infrared spectra of the smoke were recorded throughout each fire by open path Fourier transform infrared (FTIR) spectroscopy at 0.12 cm-1 resolution over a 3 m cross-stack pathlength and analyzed to provide pseudocontinuous, simultaneous concentrations of up to 16 compounds. Simultaneous measurements were made of fuel mass loss, stack gas temperature, and total mass flow up the stack. The products detected are classified by the type of process that dominates in producing them. Carbon dioxide is the dominant emission of (and primarily produced by) flaming combustion, from which we also measure nitric oxide, nitrogen dioxide, sulfur dioxide, and most of the water vapor from combustion and fuel moisture. Carbon monoxide is the dominant emission formed primarily by smoldering combustion from which we also measure carbon dioxide, methane, ammonia, and ethane. A significant fraction of the total emissions is unoxidized pyrolysis products; examples are methanol, formaldehyde, acetic and formic acid, ethene (ethylene), ethyne (acetylene), and hydrogen cyanide. Relatively few previous data exist for many of these compounds and they are likely to have an important but as yet poorly understood role in plume chemistry. Large differences in emissions occur from different fire and fuel types, and the observed temporal behavior of the emissions is found to depend strongly on the fuel bed and product type.

  8. [Passive detection of aeroengine exhaust based on Fourier transform infrared system].

    PubMed

    Li, Shao-cheng; Zuo, Hong-fu; Xia, Qing

    2008-10-01

    Since the composition and concentration of aeroengine exhaust can reflect the combustion efficiency, they can provide the basis for condition based maintenance, and also the basis for the analysis of environment pollution caused by aeroengine exhaust. So the importance of aeroengine exhaust detection is evident. Up to now, the measurement of aeroengine exhaust is based on sampling analysis which is not convenient and can't meet the detection requirements when an aeroplane is flying-off or flying in the sky. Hence, new methods of exhaust detection must be studied. The passive measurement technology based on Fourier transform infrared spectroscopy (FTIR) was applied to the measurement of aeroengine exhaust in the present paper. At first, the principle of passive measurement based on FTIR was introduced in detail. On this basis, a model algorithm for gas concentration calculation was deduced based on the principle of infrared transmission. Then the feasibility of aeroengine exhaust measurement based on passive FTIR was analyzed, and the passive measurement method of aeroengine exhaust based on FTIR was given. In the end, an experiment of aeroengine exhaust passive measurement was carried out by a FTIR with the type of Tensor 27 produced by BRUKER. Good quality spectra of the exhaust and the background were measured. Based on the model algo rithm of passive measurement, the absorbance spectra of CO and NO were obtained respectively, and the concentrations of CO and NO were figured out. To check up the veracity of this method, a comparison was made with another apparatus. There were only little differences between the results of the two experiments, showing that the passive measurement technology based on FTIR could meet the requirements of aeroengine exhaust detection.

  9. Fourier transform infrared spectroscopy imaging of live epithelial cancer cells under non-aqueous media.

    PubMed

    Soh, JunYi; Chueng, Adeline; Adio, Aminat; Cooper, Alan J; Birch, Brian R; Lwaleed, Bashir A

    2013-04-01

    Fourier transform infrared (FT-IR) imaging is increasingly being applied to biomedical specimens, but strong IR absorption by water complicates live cell imaging. This study investigates the viability of adherent epithelial cells maintained for short periods under mineral oils in order to facilitate live cell spectroscopy using FT-IR with subsequent imaging. The MGH-U1 urothelial or CaCo2 colorectal cancer cell lines were grown on plastic surfaces or mid-range infrared transparent windows. Medium in established cultures was replaced with paraffin mineral oil, or Fluorolube, for up to 2 h, and viability assessed by supravital staining. Drug handling characteristics were also assessed. Imaging of preparations was attempted by reflectance and transmission using a Varian FT-IR microscope. Cells covered by mineral oil remained viable for 2 h, with recovery into normal medium possible. MTT ((3-(4,5-dimethylthlazol-2-yl)-2,5-diphenyl tetrazolium) conversion to crystalline formazan and differential patterns of drug uptake were maintained. The combination of a calcium fluoride substrate, Fluorolube oil, and transmission optics proved best for spectroscopy. Spectral features were used to obtain images of live cells. The viability of cells overlaid with IR transparent oils was assessed as part of a technique to optimise conditions for FT-IR imaging. Images of untreated cells were obtained using both reflectance and transmission. This represents an effective means of imaging live cells by IR spectroscopy, and also means that imaging is not necessarily a terminal event. It also increases options for producing images based on real-time biochemistry in a range of in vitro experimental and 'optical biopsy' contexts.

  10. Fourier-transform infrared spectroscopic comparison of cultured human fibroblast and fibrosarcoma cells

    NASA Astrophysics Data System (ADS)

    Yang, Difei; Castro, Dan J.; El-Sayed, Ivan H.; El-Sayed, Mostafa A.; Saxton, Romaine E.; Zhang, Nancy Y.

    1995-05-01

    Infrared vibration spectroscopy appears to be a more powerful technique for diagnosis than visible or UV spectroscopy. Advantages of IR spectra include: 1) vibrational motion has a smaller tissue absorption coefficient than electronic motion, 2) scattering of infrared radiation has a lower cross section than visible or UV light, (these two facts allow deeper penetration of IR radiation) and 3) vibration spectra provide a better fingerprint of chemical groups present in cells than the unresolved broad electronic spectrum of biological molecules. In the present work, Fourier-transform IR spectroscopy was used to compare cultured human fibroblast and malignant fibrosarcoma cells. Significant differences were observed by comparing the spectra of the normal cells with that of the cancer cells. the PO2 symmetric stretching mode at 1082cm-1 in the cancer cell is reduced in intensity. These observations are similar to those reported previously by Wong et al in comparing the IR spectra of pairs of normal and cancerous cells from the colon and cervix. However, the observed increase in the relative intensity of the symmetric to antisymmetric CH3 bending mode are only found in fibrosarcoma and basal cell carcinoma. The decrease in intensity of the CH2 bending mode relative to that of CH3 mode was observed only for fibrosarcoma cells. This finding with paired human fibroblast and fibrosarcoma cells suggests that fatty acid chains or side chains of protein in the cancer cells are partially degraded leading to more terminal carbon. It is also possible that changes in the environment upon carcinogenesis induces a change in the relative absorption cross sections for the CH3 and CH2 bending vibrations.

  11. Fourier transform infrared for noninvasive optical diagnosis of oral, oropharyngeal, and laryngeal cancer.

    PubMed

    Menzies, Georgina E; Fox, Hannah R; Marnane, Conor; Pope, Laysan; Prabhu, Vinod; Winter, Stuart; Derrick, Anna V; Lewis, Paul D

    2014-01-01

    The 5-year survival rate for advanced head and neck cancers is 50%. There is currently no noninvasive method or effective screening procedure available to diagnose head and neck cancer at the earliest stages when it is still highly curable. This study aims to show how Fourier transform infrared (FTIR) spectroscopy could be used as a sensitive, noninvasive, low cost technique to diagnose head and neck cancer at an earlier stage and, thus, increase the likelihood of survival. Sputum samples were collected from 16 cases with oral or oropharyngeal cancer, 8 cases with laryngeal cancer patients and 15 normal controls. Cell pellets were produced from each of these samples and used to generate FTIR spectra within the 'biochemical fingerprint' wavenumber region of 1800 to 950 cm(-1). Discrimination between cancer and normal sputum was achieved using infrared wavenumbers 1650 cm(-1), 1550 cm(-1), and 1042 cm(-1) determined by robust feature selection. These 3 wavenumbers were used to develop potential models to discriminate both oropharyngeal and laryngeal cancer from normal control. In cancer cases, the absorbance levels for 1550 cm(-1) were increased relative to controls, whereas 1042 cm(-1) absorbance was decreased suggesting changes to protein and glycoprotein structure within sputa cells. This preliminary study shows potential for how FTIR could be developed into a simplistic diagnostic tool that could easily be implemented by a nonspecialist to diagnose and monitor head and neck cancer. The method could especially provide a means for detecting laryngeal cancer hidden from noninvasive observation.

  12. Detection of exposure damage in composite materials using Fourier transform infrared technology.

    SciTech Connect

    Roach, Dennis Patrick; Duvall, Randy L.

    2010-09-01

    Goal: to detect the subtle changes in laminate composite structures brought about by thermal, chemical, ultraviolet, and moisture exposure. Compare sensitivity of an array of NDI methods, including Fourier Transform Infrared Spectroscopy (FTIR), to detect subtle differences in composite materials due to deterioration. Inspection methods applied: ultrasonic pulse echo, through transmission ultrasonics, thermography, resonance testing, mechanical impedance analysis, eddy current, low frequency bond testing & FTIR. Comparisons between the NDI methods are being used to establish the potential of FTIR to provide the necessary sensitivity to non-visible, yet significant, damage in the resin and fiber matrix of composite structures. Comparison of NDI results with short beam shear tests are being used to relate NDI sensitivity to reduction in structural performance. Chemical analyses technique, which measures the infrared intensity versus wavelength of light reflected on the surface of a structure (chemical and physical information via this signature). Advances in instrumentation have resulted in hand-held portable devices that allow for field use (few seconds per scan). Shows promise for production quality assurance and in-service applications on composite aircraft structures (scarfed repairs). Statistical analysis on frequency spectrums produced by FTIR interrogations are being used to produce an NDI technique for assessing material integrity. Conclusions are: (1) Use of NDI to assess loss of composite laminate integrity brought about by thermal, chemical, ultraviolet, and moisture exposure. (2) Degradation trends between SBS strength and exposure levels (temperature and time) have been established for different materials. (3) Various NDI methods have been applied to evaluate damage and relate this to loss of integrity - PE UT shows greatest sensitivity. (4) FTIR shows promise for damage detection and calibration to predict structural integrity (short beam shear). (5

  13. Study of a chemically amplified resist for X-ray lithography by Fourier transform infrared spectroscopy.

    PubMed

    Tan, T L; Wong, D; Lee, P; Rawat, R S; Patran, A

    2004-11-01

    Future applications of microelectromechanical systems (MEMS) require lithographic performance of very high aspect ratio. Chemically amplified resists (CARs) such as the negative tone commercial SU-8 provide critical advantages in sensitivity, resolution, and process efficiency in deep ultraviolet, electron-beam, and X-ray lithographies (XRLs), which result in a very high aspect ratio. In this investigation, an SU-8 resist was characterized and optimized for X-ray lithographic applications by studying the cross-linking process of the resist under different conditions of resist thickness and X-ray exposure dose. The exposure dose of soft X-ray (SXR) irradiation at the average weighted wavelength of 1.20 nm from a plasma focus device ranges from 100 to 1600 mJ/cm(2) on the resist surface. Resist thickness varies from 3.5 to 15 mum. The cross-linking process of the resist during post-exposure bake (PEB) was accurately monitored using Fourier transform infrared (FT-IR) spectroscopy. The infrared absorption peaks at 862, 914, 972, and 1128 cm(-1) in the spectrum of the SU-8 resist were found to be useful indicators for the completion of cross-linking in the resist. Results of the experiments showed that the cross-linking of SU-8 was optimized at the exposure dose of 800 mJ/cm(2) for resist thicknesses of 3.5, 9.5, and 15 microm. PEB temperature was set at 95 degrees C and time at 3 min. The resist thickness was measured using interference patterns in the FT-IR spectra of the resist. Test structures with an aspect ratio 3:1 on 10 microm thick SU-8 resist film were obtained using scanning electron microscopy (SEM).

  14. An evaluation of IASI-NH3 with ground-based Fourier transform infrared spectroscopy measurements

    NASA Astrophysics Data System (ADS)

    Dammers, Enrico; Palm, Mathias; Van Damme, Martin; Vigouroux, Corinne; Smale, Dan; Conway, Stephanie; Toon, Geoffrey C.; Jones, Nicholas; Nussbaumer, Eric; Warneke, Thorsten; Petri, Christof; Clarisse, Lieven; Clerbaux, Cathy; Hermans, Christian; Lutsch, Erik; Strong, Kim; Hannigan, James W.; Nakajima, Hideaki; Morino, Isamu; Herrera, Beatriz; Stremme, Wolfgang; Grutter, Michel; Schaap, Martijn; Wichink Kruit, Roy J.; Notholt, Justus; Coheur, Pierre-F.; Erisman, Jan Willem

    2016-08-01

    Global distributions of atmospheric ammonia (NH3) measured with satellite instruments such as the Infrared Atmospheric Sounding Interferometer (IASI) contain valuable information on NH3 concentrations and variability in regions not yet covered by ground-based instruments. Due to their large spatial coverage and (bi-)daily overpasses, the satellite observations have the potential to increase our knowledge of the distribution of NH3 emissions and associated seasonal cycles. However the observations remain poorly validated, with only a handful of available studies often using only surface measurements without any vertical information. In this study, we present the first validation of the IASI-NH3 product using ground-based Fourier transform infrared spectroscopy (FTIR) observations. Using a recently developed consistent retrieval strategy, NH3 concentration profiles have been retrieved using observations from nine Network for the Detection of Atmospheric Composition Change (NDACC) stations around the world between 2008 and 2015. We demonstrate the importance of strict spatio-temporal collocation criteria for the comparison. Large differences in the regression results are observed for changing intervals of spatial criteria, mostly due to terrain characteristics and the short lifetime of NH3 in the atmosphere. The seasonal variations of both datasets are consistent for most sites. Correlations are found to be high at sites in areas with considerable NH3 levels, whereas correlations are lower at sites with low atmospheric NH3 levels close to the detection limit of the IASI instrument. A combination of the observations from all sites (Nobs = 547) give a mean relative difference of -32.4 ± (56.3) %, a correlation r of 0.8 with a slope of 0.73. These results give an improved estimate of the IASI-NH3 product performance compared to the previous upper-bound estimates (-50 to +100 %).

  15. Fourier-Transform Raman and Fourier-Transform Infrared Spectroscopy (An Investigation of Five Higher Plant Cell Walls and Their Components).

    PubMed Central

    Sene, CFB.; McCann, M. C.; Wilson, R. H.; Grinter, R.

    1994-01-01

    Infrared and Raman spectra of sequentially extracted primary cell walls and their pectic polymers were obtained from five angiosperm plants. Fourier-transform Raman spectrometry was shown to be a powerful tool for the investigation of primary cell-wall architecture at a molecular level, providing complementary information to that obtained by Fourier-transform infrared microspectroscopy. The use of an extraction procedure using imidazole instead of cyclohexane trans-1,2-N,N,N[prime],N[prime]-diaminotetraacetate allows the extension of the infrared spectral window for data interpretation from 1300 to 800 cm-1, to 2000 to 800 cm-1, and allows us to obtain Raman spectra from extracted cell-wall material. Wall constituents such as pectins, proteins, aromatic phenolics, cellulose, and hemicellulose have characteristic spectral features that can be used to identify and/or fingerprint these polymers without, in most cases, the need for any physical separation. The Gramineae (rice [Oryza sativa], polypogon [Polypogon fugax steud], and sweet corn [Zea mays]) are spectroscopically very different from the nongraminaceous monocotyledon (onion [Allium cepa]) and the dicotyledon (carrot [Daucus carota]); this reflects differences in chemical composition and cross-linking of the walls. The possibility of a taxonomic classification of plant cell walls based on infrared and Raman spectroscopies and the use of spectral fingerprinting for authentication and detection of adulteration of products rich in cell-wall materials are discussed. PMID:12232436

  16. A Fourier Transform Infrared Spectroscopy Analysis of Carious Dentin from Transparent Zone to Normal Zone

    PubMed Central

    Liu, Y.; Yao, X.; Liu, Y.W.; Wang, Y.

    2015-01-01

    It is well known that caries invasion leads to the differentiation of dentin into zones with altered composition, collagen integrity and mineral identity. However, understanding of these changes from the fundamental perspective of molecular structure has been lacking so far. In light of this, the present work aims to utilize Fourier transform infrared spectroscopy (FTIR) to directly extract molecular information regarding collagen's and hydroxyapatite's structural changes as dentin transitions from the transparent zone (TZ) into the normal zone (NZ). Unembedded ultrathin dentin films were sectioned from carious teeth, and an FTIR imaging system was used to obtain spatially resolved FTIR spectra. According to the mineral-to-matrix ratio image generated from large-area low-spectral-resolution scan, the TZ, the NZ and the intermediate subtransparent zone (STZ) were identified. High-spectral-resolution spectra were taken from each zone and subsequently examined with regard to mineral content, carbonate distribution, collagen denaturation and carbonate substitution patterns. The integrity of collagen's triple helical structure was also evaluated based on spectra collected from demineralized dentin films of selected teeth. The results support the argument that STZ is the real sclerotic layer, and they corroborate the established knowledge that collagen in TZ is hardly altered and therefore should be reserved for reparative purposes. Moreover, the close resemblance between the STZ and the NZ in terms of carbonate content, and that between the STZ and the TZ in terms of being A-type carbonate-rich, suggest that the mineral that initially occludes dentin tubules is hydroxyapatite newly generated from odontoblastic activities, which is then transformed into whitlockite in the demineralization/remineralization process as caries progresses. PMID:24556607

  17. Rapid analysis of two food-borne microbial communities at the species level by Fourier-transform infrared microspectroscopy.

    PubMed

    Wenning, Mareike; Theilmann, Vera; Scherer, Siegfried

    2006-05-01

    The species composition of microbial communities in natural habitats may be extremely complex and therefore a quantitative analysis of the fraction each species contributes to the consortium has proven to be difficult. During recent years, the identification of bacterial pure cultures based on their infrared spectra has been established. Fourier-transform infrared microspectroscopy now proceeds a step further and allows identification of microorganisms directly plated from community dilutions. Infrared spectra of microcolonies of 70-250 microm in diameter can be recorded without producing a pure culture of the isolate. We have applied this novel technique for quantitative comparative analysis of two undefined, geographically separated food-borne smear cheese microbial consortia of limited complexity. Due to the high degree of automation, up to 200 microcolonies could be identified in 1 day and, in total, 3170 infrared spectra of microcolonies were recorded. The results obtained have been verified by Fourier-transform infrared macrospectroscopy and 16S rDNA sequencing. Interestingly, although the communities were unrelated, Staphylococcus equorum, Corynebacterium casei, Arthrobacter casei and Brevibacterium linens were found to be part of both consortia, however, with different incidence. In addition, Corynebacterium variabile, Microbacterium gubbeenense, Brachybacterium alimentarium, Enterococcus faecalis and an unknown species were detected in either one of the consortia.

  18. Applications of Micro-Fourier Transform Infrared Spectroscopy (FTIR) in the Geological Sciences—A Review

    PubMed Central

    Chen, Yanyan; Zou, Caineng; Mastalerz, Maria; Hu, Suyun; Gasaway, Carley; Tao, Xiaowan

    2015-01-01

    Fourier transform infrared spectroscopy (FTIR) can provide crucial information on the molecular structure of organic and inorganic components and has been used extensively for chemical characterization of geological samples in the past few decades. In this paper, recent applications of FTIR in the geological sciences are reviewed. Particularly, its use in the characterization of geochemistry and thermal maturation of organic matter in coal and shale is addressed. These investigations demonstrate that the employment of high-resolution micro-FTIR imaging enables visualization and mapping of the distributions of organic matter and minerals on a micrometer scale in geological samples, and promotes an advanced understanding of heterogeneity of organic rich coal and shale. Additionally, micro-FTIR is particularly suitable for in situ, non-destructive characterization of minute microfossils, small fluid and melt inclusions within crystals, and volatiles in glasses and minerals. This technique can also assist in the chemotaxonomic classification of macrofossils such as plant fossils. These features, barely accessible with other analytical techniques, may provide fundamental information on paleoclimate, depositional environment, and the evolution of geological (e.g., volcanic and magmatic) systems. PMID:26694380

  19. Localization of polyhydroxybutyrate in sugarcane using Fourier-transform infrared microspectroscopy and multivariate imaging

    DOE PAGES

    Lupoi, Jason S.; Smith-Moritz, Andreia; Singh, Seema; ...

    2015-07-10

    Background: Slow-degrading, fossil fuel-derived plastics can have deleterious effects on the environment, especially marine ecosystems. The production of bio-based, biodegradable plastics from or in plants can assist in supplanting those manufactured using fossil fuels. Polyhydroxybutyrate (PHB) is one such biodegradable polyester that has been evaluated as a possible candidate for relinquishing the use of environmentally harmful plastics. Results: PHB, possessing similar properties to polyesters produced from non-renewable sources, has been previously engineered in sugarcane, thereby creating a high-value co-product in addition to the high biomass yield. This manuscript illustrates the coupling of a Fourier-transform infrared microspectrometer, equipped with a focalmore » plane array (FPA) detector, with multivariate imaging to successfully identify and localize PHB aggregates. Principal component analysis imaging facilitated the mining of the abundant quantity of spectral data acquired using the FPA for distinct PHB vibrational modes. PHB was measured in the chloroplasts of mesophyll and bundle sheath cells, acquiescent with previously evaluated plant samples. Conclusion: This study demonstrates the power of IR microspectroscopy to rapidly image plant sections to provide a snapshot of the chemical composition of the cell. While PHB was localized in sugarcane, this method is readily transferable to other value-added co-products in different plants.« less

  20. Localization of polyhydroxybutyrate in sugarcane using Fourier-transform infrared microspectroscopy and multivariate imaging

    SciTech Connect

    Lupoi, Jason S.; Smith-Moritz, Andreia; Singh, Seema; McQualter, Richard; Scheller, Henrik V.; Simmons, Blake A.; Henry, Robert J.

    2015-07-10

    Background: Slow-degrading, fossil fuel-derived plastics can have deleterious effects on the environment, especially marine ecosystems. The production of bio-based, biodegradable plastics from or in plants can assist in supplanting those manufactured using fossil fuels. Polyhydroxybutyrate (PHB) is one such biodegradable polyester that has been evaluated as a possible candidate for relinquishing the use of environmentally harmful plastics. Results: PHB, possessing similar properties to polyesters produced from non-renewable sources, has been previously engineered in sugarcane, thereby creating a high-value co-product in addition to the high biomass yield. This manuscript illustrates the coupling of a Fourier-transform infrared microspectrometer, equipped with a focal plane array (FPA) detector, with multivariate imaging to successfully identify and localize PHB aggregates. Principal component analysis imaging facilitated the mining of the abundant quantity of spectral data acquired using the FPA for distinct PHB vibrational modes. PHB was measured in the chloroplasts of mesophyll and bundle sheath cells, acquiescent with previously evaluated plant samples. Conclusion: This study demonstrates the power of IR microspectroscopy to rapidly image plant sections to provide a snapshot of the chemical composition of the cell. While PHB was localized in sugarcane, this method is readily transferable to other value-added co-products in different plants.

  1. Determination of mechanical strength properties of hemp fibers using near-infrared fourier transform Raman microspectroscopy.

    PubMed

    Peetla, Padmaja; Schenzel, Karla C; Diepenbrock, Wulf

    2006-06-01

    Fourier transform near-infrared (FT-NIR) Raman microspectroscopy was adopted for analyzing the micro mechanical tensile deformation behavior of cellulosic plant fibers. Mechanical strength parameters such as tensile strength, failure strain, and Young's modulus of diversified hemp fibers were determined within the range of single fiber cells and fiber filaments. The analysis of fiber deformation at the molecular level was followed by the response of a characteristic Raman signal of fiber cellulose that is sensitive to the tensile load applied. The frequency shift of the Raman signal at 1095 cm(-1) to lower wavenumbers was observed when the fibers were subjected to tensile strain. Microstructural investigations using electron microscopy under environmental conditions supported the discussion of mechanical properties of hemp fibers in relation to several fiber variabilities. Generally, mechanical strength properties of diversified hemp fibers were discussed at the molecular, microstructural, and macroscale level. It was observed that mechanical strength properties of the fibers can be controlled in a broad range by appropriate mercerization parameters such as alkali concentration, fiber shrinkage, and tensile stress applied to the fibers during the alkaline treatments.

  2. Identification of Yersinia ruckeri from diseased salmonid fish by Fourier transform infrared spectroscopy.

    PubMed

    Wortberg, F; Nardy, E; Contzen, M; Rau, J

    2012-01-01

    Yersinia ruckeri is the causative agent of enteric redmouth disease (ERM), which mainly affects salmonid fish. Isolates of Y. ruckeri from diseased salmonid fish were obtained over a 6-year period from eight fish farms in the State of Baden-Württemberg, Southwest Germany. The strains were characterized by biochemical methods and Fourier transform infrared spectroscopy (FT-IR) combined with artificial neural network analysis. These methods were complemented by 16S rDNA sequencing for several isolates. The set of strains from these fish farms included sorbitol-positive, gelatinase-positive and non-motile Y. ruckeri. These variants were differentiated with an advanced FT-IR module, which is part of a higher-ranking method including more than 200 well-defined Yersinia strains against a background of more than 1000 other Gram-negative isolates. Validation of the newly constructed method yielded 97.4% of Y. ruckeri identified correctly on the species level. Thus, the FT-IR analysis enables distinction of all Y. ruckeri from other Yersinia species (e.g. fish-borne Y. enterocolitica) and other Enterobacteriaceae typically misidentified because of similar biochemical reaction profiles, especially Hafnia alvei. The differentiation of sorbitol-positive variants of Y. ruckeri using FT-IR was demonstrated. © 2011 Blackwell Publishing Ltd.

  3. Rapid Quantitative Analysis of Forest Biomass Using Fourier Transform Infrared Spectroscopy and Partial Least Squares Regression

    PubMed Central

    Fasina, Oladiran O.; Eckhardt, Lori G.

    2016-01-01

    Fourier transform infrared reflectance (FTIR) spectroscopy has been used to predict properties of forest logging residue, a very heterogeneous feedstock material. Properties studied included the chemical composition, thermal reactivity, and energy content. The ability to rapidly determine these properties is vital in the optimization of conversion technologies for the successful commercialization of biobased products. Partial least squares regression of first derivative treated FTIR spectra had good correlations with the conventionally measured properties. For the chemical composition, constructed models generally did a better job of predicting the extractives and lignin content than the carbohydrates. In predicting the thermochemical properties, models for volatile matter and fixed carbon performed very well (i.e., R 2 > 0.80, RPD > 2.0). The effect of reducing the wavenumber range to the fingerprint region for PLS modeling and the relationship between the chemical composition and higher heating value of logging residue were also explored. This study is new and different in that it is the first to use FTIR spectroscopy to quantitatively analyze forest logging residue, an abundant resource that can be used as a feedstock in the emerging low carbon economy. Furthermore, it provides a complete and systematic characterization of this heterogeneous raw material. PMID:28003929

  4. Multivariate Calibration and Model Integrity for Wood Chemistry Using Fourier Transform Infrared Spectroscopy

    PubMed Central

    Zhou, Chengfeng; Jiang, Wei; Cheng, Qingzheng; Via, Brian K.

    2015-01-01

    This research addressed a rapid method to monitor hardwood chemical composition by applying Fourier transform infrared (FT-IR) spectroscopy, with particular interest in model performance for interpretation and prediction. Partial least squares (PLS) and principal components regression (PCR) were chosen as the primary models for comparison. Standard laboratory chemistry methods were employed on a mixed genus/species hardwood sample set to collect the original data. PLS was found to provide better predictive capability while PCR exhibited a more precise estimate of loading peaks and suggests that PCR is better for model interpretation of key underlying functional groups. Specifically, when PCR was utilized, an error in peak loading of ±15 cm−1 from the true mean was quantified. Application of the first derivative appeared to assist in improving both PCR and PLS loading precision. Research results identified the wavenumbers important in the prediction of extractives, lignin, cellulose, and hemicellulose and further demonstrated the utility in FT-IR for rapid monitoring of wood chemistry. PMID:26576321

  5. High-throughput phenotyping of uropathogenic E. coli isolates with Fourier transform infrared spectroscopy.

    PubMed

    AlRabiah, Haitham; Correa, Elon; Upton, Mathew; Goodacre, Royston

    2013-03-07

    Fourier transform infrared (FT-IR) spectroscopy is an established rapid whole-organism fingerprinting method that generates metabolic fingerprints from bacteria that reflect the phenotype of the microorganism under investigation. However, whilst FT-IR spectroscopy is fast (typically 10 s to 1 min per sample), the approaches for microbial sample preparation can be time consuming as plate culture or shake flasks are used for growth of the organism. We report a new approach that allows micro-cultivation of bacteria from low volumes (typically 200 μL) to be coupled with FT-IR spectroscopy. This approach is fast and easy to perform and gives equivalent data to the lengthier and more expensive shake flask cultivations (sample volume = 20 mL). With this micro-culture approach we also demonstrate high reproducibility of the metabolic fingerprints. The approach allowed separation of different isolates of Escherichia coli involved in urinary tract infection, including members of the globally disseminated ST131 clone, with respect to both genotype and resistance or otherwise to the antibiotic Ciprofloxacin.

  6. Quality assessment of pharmaceutical tablet samples using Fourier transform near infrared spectroscopy and multivariate analysis

    NASA Astrophysics Data System (ADS)

    Kandpal, Lalit Mohan; Tewari, Jagdish; Gopinathan, Nishanth; Stolee, Jessica; Strong, Rick; Boulas, Pierre; Cho, Byoung-Kwan

    2017-09-01

    Determination of the content uniformity, assessed by the amount of an active pharmaceutical ingredient (API), and hardness of pharmaceutical materials is important for achieving a high-quality formulation and to ensure the intended therapeutic effects of the end-product. In this work, Fourier transform near infrared (FT-NIR) spectroscopy was used to determine the content uniformity and hardness of a pharmaceutical mini-tablet and standard tablet samples. Tablet samples were scanned using an FT-NIR instrument and tablet spectra were collected at wavelengths of 1000-2500 nm. Furthermore, multivariate analysis was applied to extract the relationship between the FT-NIR spectra and the measured parameters. The results of FT-NIR spectroscopy for API and hardness prediction were as precise as the reference high-performance liquid chromatography and mechanical hardness tests. For the prediction of mini-tablet API content, the highest coefficient of determination for the prediction (R2p) was found to be 0.99 with a standard error of prediction (SEP) of 0.72 mg. Moreover, the standard tablet hardness measurement had a R2p value of 0.91 with an SEP of 0.25 kg. These results suggest that FT-NIR spectroscopy is an alternative and accurate nondestructive measurement tool for the detection of the chemical and physical properties of pharmaceutical samples.

  7. Quantum chemical computations and Fourier transform infrared spectral studies of a nonlinear food dye E110.

    PubMed

    Snehalatha, M; Sekar, N; Jayakumar, V S; Joe, I Hubert

    2008-01-01

    Fourier transform infrared (FTIR) spectrum of a well-known food dye sunset yellow FCF (E110) has been recorded and analysed. Assignments of the vibrational spectrum has been facilitated by density functional theory (DFT) calculations. The results of the optimized molecular structure obtained on the basis of B3LYP with 6-31G(d) along with the 'LANL2DZ' basis sets give clear evidence for the intramolecular charge transfer (ICT) and strong hydrogen bonding enhancing the optical nonlinearity of the molecule. The first hyperpolarizability of the acidic monoazo dye 'E110' is computed. Azo stretching frequencies have been lowered due to conjugation and pi-electron delocalization. Hydroxyl vibrations with intramolecular H-bonding are analyzed, supported by the computed results. The natural bond orbitals (NBO) analysis confirms this strong hydrogen bond between the hydrogen of the hydroxyl group and nitrogen of the azo group of the molecule. Assignments of benzene and naphthalene ring vibrations are found to agree well with the theoretical wave numbers.

  8. Fourier transform infrared spectrophotometry for thin film monitors: computer and equipment integration for enhanced capabilities

    NASA Astrophysics Data System (ADS)

    Cox, J. Neal; Sedayao, J.; Shergill, Gurmeet S.; Villasol, R.; Haaland, David M.

    1991-03-01

    Fourier transform infrared spectrophotometry (FTIR) is a valuable technique for monitoring thin films used in semiconductor device manufacture. Determinations of the constituent contents in borophosphosilicate (BPSG) phosphosilicate (PSG) silicon oxynitride (SiON:H and spin-on-glass (SOG) thin films are a few applications. Due to the nature of the technique FTIR instrumentation is one of the most extensively computer-dependent pieces of equipment that is likely to be found in a microelectronics plant. In the role of fab monitor or reactor characterization tool FTIR instruments can rapidly generate large amounts of data. Also the drive for greater accuracy and tighter precision is leading to the development of increasingly sophisticated data processing software that tax the computing abilities of most instrument local data stations. By linking a local FTIR data station to a remote minicomputer its capabilities are greatly improved. We discuss three classes of enhancement. First the FTIR in the fab area communicates and interacts in real time with the minicomputer: transferring data segments to it instructing it to perform sophisticated processing and returning the results to the operator in the fab. Characterizations of PSG thin films by this approach are discussed. Second the spectra of large numbers of samples are processed locally. The large database is then transmitted to the minicomputer for study by statistical/graphics software. Results of CVD-reactor spatial profiling experiments for plasma SiON are presented. Third processing of calibration spectra is performed

  9. Effect of anion binding on iodopsin studied by low-temperature fourier transform infrared spectroscopy.

    PubMed

    Imamoto, Y; Hirano, T; Imai, H; Kandori, H; Maeda, A; Yoshizawa, T; Groesbeek, M; Lugtenburg, J; Shichida, Y

    1999-09-07

    The effect of anion binding on iodopsin, the chicken red-sensitive cone visual pigment, was studied by measurements of the Fourier transform infrared spectra of chloride- and nitrate-bound forms of iodopsin at 77 K. In addition to the blue shift of the absorption maximum upon substituting nitrate for chloride, the C=C stretching vibrations of iodopsin and its photoproducts were upshifted 5-6 cm(-)(1). The C=NH and C=ND stretching vibrations were the same in wavenumber between the chloride- and nitrate-bound forms, indicating that the binding of either chloride or nitrate has no effect on the interaction between the protonated Schiff base and the counterion. The vibrational bands of iodopsin in the fingerprint and the hydrogen out-of-plane wagging regions were insensitive to anion substitution, suggesting that local chromophore interactions with the anions are not crucial for the absorption spectral shift. In contrast, bathoiodopsin in the chloride-bound form exhibited an intense C(14)H wagging mode, whose intensity was considerably weakened upon substitution of nitrate for chloride. These results suggest that binding of chloride changes the environment near the C(14) position of the chromophore, which could be one of the factors in the thermal reverse reaction of bathoiodopsin to iodopsin in the chloride-bound form.

  10. Vibrational mapping of sinonasal lesions by Fourier transform infrared imaging spectroscopy

    NASA Astrophysics Data System (ADS)

    Giorgini, Elisabetta; Sabbatini, Simona; Conti, Carla; Rubini, Corrado; Rocchetti, Romina; Re, Massimo; Vaccari, Lisa; Mitri, Elisa; Librando, Vito

    2015-12-01

    Fourier transform infrared imaging (FTIRI) is a powerful tool for analyzing biochemical changes in tumoral tissues. The head and neck region is characterized by a great variety of lesions, with different degrees of malignancy, which are often difficult to diagnose. Schneiderian papillomas are sinonasal benign neoplasms arising from the Schneiderian mucosa; they can evolve into malignant tumoral lesions (squamous cell carcinoma). In addition, they can sometimes be confused with the more common inflammatory polyps. Therefore, an early and definitive diagnosis of this pathology is mandatory. Progressing in our research on the study of oral cavity lesions, 15 sections consisting of inflammatory sinonasal polyps, benign Schneiderian papillomas, and sinonasal undifferentiated carcinomas were analyzed using FTIRI. To allow a rigorous description of these pathologies and to gain objective diagnosis, the epithelial layer and the adjacent connective tissue of each section were separately investigated by following a multivariate analysis approach. According to the nature of the lesion, interesting modifications were detected in the average spectra of the different tissue components, above all in the lipid and protein patterns. Specific band-area ratios acting as spectral markers of the different pathologies were also highlighted.

  11. A novel analysis method for near infrared spectroscopy based on Hilbert-Huang transform

    NASA Astrophysics Data System (ADS)

    Zhou, Zhenyu; Yang, Hongyu; Liu, Yun; Ruan, Zongcai; Luo, Qingming; Gong, Hui; Lu, Zuhong

    2007-05-01

    Near Infrared Imager (NIRI) has been widely used to access the brain functional activity non-invasively. We use a portable, multi-channel and continuous-wave NIR topography instrument to measure the concentration changes of each hemoglobin species and map cerebral cortex functional activation. By extracting some essential features from the BOLD signals, optical tomography is able to be a new way of neuropsychological studies. Fourier spectral analysis provides a common framework for examining the distribution of global energy in the frequency domain. However, this method assumes that the signal should be stationary, which limits its application in non-stationary system. The hemoglobin species concentration changes are of such kind. In this work we develop a new signal processing method using Hilbert-Huang transform to perform spectral analysis of the functional NIRI signals. Compared with wavelet based multi-resolution analysis (MRA), we demonstrated the extraction of task related signal for observation of activation in the prefrontal cortex (PFC) in vision stimulation experiment. This method provides a new analysis tool for functional NIRI signals. Our experimental results show that the proposed approach provides the unique method for reconstructing target signal without losing original information and enables us to understand the episode of functional NIRI more precisely.

  12. [Study on analysis of copy paper by Fourier transform infrared spectroscopy].

    PubMed

    Li, Ji-Min; Wang, Yan-Ji; Wang, Jing-Han; Yao, Li-Juan; Zhang, Biao

    2009-06-01

    A new method of fast identification of copy papers by Fourier transform infrared spectroscopy (FTIR) was developed. The kinds of filler and the cellulosic degree of crystallinity were analyzed by FTIR, and the ageing curves of cellulosic paper were studied with heating and ultraviolet light. The cellulosic degree of crystallinity was showed by the ratio of absorbance at 1 429 cm(-1) to that at 893 cm(-1), the standard deviation of different brands of copy papers was 0.010 7-0.016 0, and the standard deviation of the same brands of copy papers was 0.014 8. The kinds of filler and the cellulosic degree of crystallinity were different in copy papers from different brands of different manufacturing plants, different brands of same manufacturing plants and different manufacturing times of the same brands from the same manufacturing plants, and the curves of ageing were different with heating and ultraviolet light. The results of fast identification of copy papers by FTIR are satisfactory.

  13. Localization of polyhydroxybutyrate in sugarcane using Fourier-transform infrared microspectroscopy and multivariate imaging.

    PubMed

    Lupoi, Jason S; Smith-Moritz, Andreia; Singh, Seema; McQualter, Richard; Scheller, Henrik V; Simmons, Blake A; Henry, Robert J

    2015-01-01

    Slow-degrading, fossil fuel-derived plastics can have deleterious effects on the environment, especially marine ecosystems. The production of bio-based, biodegradable plastics from or in plants can assist in supplanting those manufactured using fossil fuels. Polyhydroxybutyrate (PHB) is one such biodegradable polyester that has been evaluated as a possible candidate for relinquishing the use of environmentally harmful plastics. PHB, possessing similar properties to polyesters produced from non-renewable sources, has been previously engineered in sugarcane, thereby creating a high-value co-product in addition to the high biomass yield. This manuscript illustrates the coupling of a Fourier-transform infrared microspectrometer, equipped with a focal plane array (FPA) detector, with multivariate imaging to successfully identify and localize PHB aggregates. Principal component analysis imaging facilitated the mining of the abundant quantity of spectral data acquired using the FPA for distinct PHB vibrational modes. PHB was measured in the chloroplasts of mesophyll and bundle sheath cells, acquiescent with previously evaluated plant samples. This study demonstrates the power of IR microspectroscopy to rapidly image plant sections to provide a snapshot of the chemical composition of the cell. While PHB was localized in sugarcane, this method is readily transferable to other value-added co-products in different plants.

  14. Structural effects of simvastatin on liver rate tissue: Fourier transform infrared and Raman microspectroscopic studies

    NASA Astrophysics Data System (ADS)

    Garip, Sebnem; Bayari, Sevgi Haman; Severcan, Mete; Abbas, Sherif; Lednev, Igor K.; Severcan, Feride

    2016-02-01

    Simvastatin is one of the most frequently prescribed statins because of its efficacy in the treatment of hypercholesterolemia, reducing cardiovascular risk and related mortality. Determination of its side effects on different tissues is mandatory to improve safe use of this drug. In the present study, the effects of simvastatin on molecular composition and structure of healthy rat livers were investigated by Fourier transform infrared and Raman imaging. Simvastatin-treated groups received 50 mg/kg/day simvastatin for 30 days. The ratio of the area and/or intensity of the bands assigned to lipids, proteins, and nucleic acids were calculated to get information about the drug-induced changes in tissues. Loss of unsaturation, accumulation of end products of lipid peroxidation, and alterations in lipid-to-protein ratio were observed in the treated group. Protein secondary structure studies revealed significant decrease in α-helix and increase in random coil, while native β-sheet decreases and aggregated β-sheet increases in treated group implying simvastatin-induced protein denaturation. Moreover, groups were successfully discriminated using principal component analysis. Consequently, high-dose simvastatin treatment induces hepatic lipid peroxidation and changes in molecular content and protein secondary structure, implying the risk of liver disorders in drug therapy.

  15. Retrieval of atmospheric CH4 profiles from Fourier transform infrared data using dimension reduction and MCMC

    NASA Astrophysics Data System (ADS)

    Tukiainen, S.; Railo, J.; Laine, M.; Hakkarainen, J.; Kivi, R.; Heikkinen, P.; Chen, H.; Tamminen, J.

    2016-09-01

    We introduce an inversion method that uses dimension reduction for the retrieval of atmospheric methane (CH4) profiles. Uncertainty analysis is performed using the Markov chain Monte Carlo (MCMC) statistical estimation. These techniques are used to retrieve CH4 profiles from the ground-based spectral measurements by the Fourier Transform Spectrometer (FTS) instrument at Sodankylä (67.4°N, 26.6°E), Northern Finland. The Sodankylä FTS is part of the Total Carbon Column Observing Network (TCCON), a global network that observes solar spectra in near-infrared wavelengths. The high spectral resolution of the data provides approximately 3 degrees of freedom about the vertical structure of CH4 between around 0 and 40 km. We reduce the dimension of the inverse problem by using principal component analysis. Smooth and realistic profiles are sought by estimating three parameters for the profile shape. We use Bayesian framework with adaptive MCMC to better characterize the full posterior distribution of the solution and uncertainties related to the retrieval. The retrieved profiles are validated against in situ AirCore soundings which provide an accurate reference up to 20-30 km. The method is presented in a general form, so that it can easily be adapted for other applications, such as different trace gases or satellite-borne measurements where more accurate profile information and better analysis of the uncertainties would be highly valuable.

  16. Rapid detection of melamine adulteration in dairy milk by SB-ATR-Fourier transform infrared spectroscopy.

    PubMed

    Jawaid, Sana; Talpur, Farah N; Sherazi, S T H; Nizamani, Shafi M; Khaskheli, Abid A

    2013-12-01

    Melamine is a nitrogenous chemical substance used principally as a starting material for the manufacture of synthetic resins. Due to its very high proportion of nitrogen melamine has been added illegitimately to foods and feeds to increase the measured protein content, which determines the value of the product. These issues prompted private as well as governmental laboratories to develop methods for the analysis of melamine in a wide variety of food products and ingredients. Owing to this fact present study is aimed to use single bounce attenuated total reflectance (SB-ATR) Fourier transform infrared spectroscopy (FTIR) method as an effective rapid tool for the detection and quantification of melamine in milk (liquid and powder). Partial least-squares (PLS) models were established for correlating spectral data to melamine concentration with R(2)>0.99, and RMSEC 0.370. Linear calibration curves were obtained over the calibration range of 25-0.0625%. The LOD and LOQ of the method was 0.00025% (2.5 ppm) and 0.0015% (15 ppm) respectively. Proposed SB-ATR-FTIR method requires little or no sample preparation with an assay time of 1-2 min. Copyright © 2013. Published by Elsevier Ltd.

  17. Metabolomic Prediction of Pregnancy Viability in Superovulated Cattle Embryos and Recipients with Fourier Transform Infrared Spectroscopy

    PubMed Central

    Correia, Eva; Ponsart, Claire; Guyader-Joly, Catherine; Martínez-Bello, Daniel; Marquant-Le Guienne, Brigitte; Fernandez-Gonzalez, Alfonso; Díez, Carmen; Caamaño, Jose Nestor; Trigal, Beatriz; Humblot, Patrice; Carrocera, Susana; Martin, David

    2014-01-01

    We analyzed embryo culture medium (CM) and recipient blood plasma using Fourier transform infrared spectroscopy (FTIR) metabolomics to identify spectral models predictive of pregnancy outcome. Embryos collected on Day 6 from superovulated cows in 2 countries were individually cultured in synthetic oviduct fluid medium with BSA for 24 h before embryo transfer. Spent CM, blank controls, and plasma samples (Day 0 and Day 7) were evaluated using FTIR. The spectra obtained were analyzed. The discrimination capability of the classifiers was assessed for accuracy, sensitivity (pregnancy), specificity (nonpregnancy), and area under the ROC curve (AUC). Endpoints considered were Day 60 pregnancy and birth. High AUC was obtained for Day 60 pregnancy in CM within individual laboratories (France AUC = 0.751 ± 0.039, Spain AUC = 0.718 ± 0.024), while cumulative data decreased the AUC (AUC = 0.604  ±  0.029). Predictions for CM at birth were lower than Day 60 pregnancy. Predictions with plasma at birth improved cumulative over individual results (Day 0: France AUC = 0.690 ± 0.044; Spain AUC < 0.55; cumulative AUC = 0.747 ± 0.032). Plasma generally predicted pregnancy and birth better than CM. These first results show that FTIR metabolomics could allow the identification of embryos and recipients with improved pregnancy viability, which may contribute to increasing the efficiency of selection schemes based on ET. PMID:24834432

  18. Analysis of Resistant Starches in Rat Cecal Contents Using Fourier Transform Infrared Photoacoustic Spectroscopy

    SciTech Connect

    Anderson, Timothy J.; Ai, Yongfeng; Jones, Roger W.; Houk, Robert S.; Jane, Jay-lin; Zhao, Yinsheng; Birt, Diane F.; McClelland, John F.

    2013-01-29

    Fourier transform infrared photoacoustic spectroscopy (FTIR-PAS) qualitatively and quantitatively measured resistant starch (RS) in rat cecal contents. Fisher 344 rats were fed diets of 55% (w/w, dry basis) starch for 8 weeks. Cecal contents were collected from sacrificed rats. A corn starch control was compared against three RS diets. The RS diets were high-amylose corn starch (HA7), HA7 chemically modified with octenyl succinic anhydride, and stearic-acid-complexed HA7 starch. To calibrate the FTIR-PAS analysis, samples from each diet were analyzed using an enzymatic assay. A partial least-squares cross-validation plot generated from the enzymatic assay and FTIR-PAS spectral results for starch fit the ideal curve with a R2 of 0.997. A principal component analysis plot of components 1 and 2 showed that spectra from diets clustered significantly from each other. This study clearly showed that FTIR-PAS can accurately quantify starch content and identify the form of starch in complex matrices.

  19. Spectroscopic signature of mouse embryonic stem cell-derived hepatocytes using synchrotron Fourier transform infrared microspectroscopy

    NASA Astrophysics Data System (ADS)

    Thumanu, Kanjana; Tanthanuch, Waraporn; Ye, Danna; Sangmalee, Anawat; Lorthongpanich, Chanchao; Parnpai, Rangsun; Heraud, Philip

    2011-05-01

    Stem cell-based therapy for liver regeneration has been proposed to overcome the persistent shortage in the supply of suitable donor organs. A requirement for this to succeed is to find a rapid method to detect functional hepatocytes, differentiated from embryonic stem cells. We propose Fourier transform infrared (FTIR) microspectroscopy as a versatile method to identify the early and last stages of the differentiation process leading to the formation of hepatocytes. Using synchrotron-FTIR microspectroscopy, the means of identifying hepatocytes at the single-cell level is possible and explored. Principal component analysis and subsequent partial least-squares (PLS) discriminant analysis is applied to distinguish endoderm induction from hepatic progenitor cells and matured hepatocyte-like cells. The data are well modeled by PLS with endoderm induction, hepatic progenitor cells, and mature hepatocyte-like cells able to be discriminated with very high sensitivity and specificity. This method provides a practical tool to monitor endoderm induction and has the potential to be applied for quality control of cell differentiation leading to hepatocyte formation.

  20. Detailed description of oil shale organic and mineralogical heterogeneity via fourier transform infrared mircoscopy

    USGS Publications Warehouse

    Washburn, Kathryn E.; Birdwell, Justin E.; Foster, Michael; Gutierrez, Fernando

    2015-01-01

    Mineralogical and geochemical information on reservoir and source rocks is necessary to assess and produce from petroleum systems. The standard methods in the petroleum industry for obtaining these properties are bulk measurements on homogenized, generally crushed, and pulverized rock samples and can take from hours to days to perform. New methods using Fourier transform infrared (FTIR) spectroscopy have been developed to more rapidly obtain information on mineralogy and geochemistry. However, these methods are also typically performed on bulk, homogenized samples. We present a new approach to rock sample characterization incorporating multivariate analysis and FTIR microscopy to provide non-destructive, spatially resolved mineralogy and geochemistry on whole rock samples. We are able to predict bulk mineralogy and organic carbon content within the same margin of error as standard characterization techniques, including X-ray diffraction (XRD) and total organic carbon (TOC) analysis. Validation of the method was performed using two oil shale samples from the Green River Formation in the Piceance Basin with differing sedimentary structures. One sample represents laminated Green River oil shales, and the other is representative of oil shale breccia. The FTIR microscopy results on the oil shales agree with XRD and LECO TOC data from the homogenized samples but also give additional detail regarding sample heterogeneity by providing information on the distribution of mineral phases and organic content. While measurements for this study were performed on oil shales, the method could also be applied to other geological samples, such as other mudrocks, complex carbonates, and soils.

  1. Contribution of Ribonucleic Acid (RNA) to the Fourier Transform Infrared (FTIR) Spectrum of Eukaryotic Cells.

    PubMed

    Zucchiatti, Paolo; Mitri, Elisa; Kenig, Saša; Billè, Fulvio; Kourousias, George; Bedolla, Diana Eva; Vaccari, Lisa

    2016-12-20

    We report on an optimized protocol for the digestion of cellular RNA, which minimally affects the cell membrane integrity, maintaining substantially unaltered the vibrational contributions of the other cellular macromolecules. The design of this protocol allowed us to collect the first Fourier transform infrared (FTIR) spectra of intact hydrated B16 mouse melanoma cells deprived of RNA and to highlight the in-cell diagnostic spectral features of it. Complementing the cellular results with the FTIR analysis of extracted RNA, ds-DNA, ss-cDNA and isolated nuclei, we verified that the spectral component centered at ∼1220 cm(-1) is a good qualitative and semiquantitative marker of cellular DNA, since it is minimally affected by cellular RNA removal. Conversely, the band centered at ∼1240 cm(-1), conventionally attributed to RNA, is only a qualitative marker of it, since its intensity is majorly influenced by other macromolecules containing diverse phosphate groups, such as phospholipids and phosphorylated proteins. On the other hand, we proved that the spectral contribution centered at ∼1120 cm(-1) is the most reliable indicator of variations in cellular RNA levels, that better correlates with cellular metabolic activity. The achievement of these results have been made possible also by the implementation of new methods for baseline correction and automated peak fitting, presented in this paper.

  2. Study of plasma-induced peripheral blood mononuclear cells survival using Fourier transform infrared microspectroscopy.

    PubMed

    Sahu, Ranjit K; Salman, Ahmad; Mordechai, Shaul; Manor, Esther

    2013-11-01

    Components present in the acellular fraction of blood influence the blood cell survival and function and the response to biotic and abiotic factors. Human plasma and sera have been used as therapeutic agents and are known to increase cell survival. White blood cells in normal blood are exposed to plasma components in vivo, but the effect of such plasma components in vitro on adherent peripheral blood mononuclear cells (PBMCs) that includes monocytes has not been fully investigated. We cultured human PBMCs with autologous plasma and observed structural variation due to plasma addition in PBMCs along with increased cell survival. Light microscopy of the cells showed increased granularity in plasma-treated cells. Fourier transform infrared (FTIR) spectroscopy was used to elucidate the possible mechanism by studying the changes in the biochemical composition of the cells that explained the observations. FTIR spectroscopy of plasma-treated cells show altered spectral pattern in the mid-IR region, indicating increased phospholipid levels. Heat-stable components in the plasma possibly increase the differentiation of PBMCs, as evident by increased phospholipid metabolism. The data suggest that plasma-stimulated membrane biogenesis may contribute to PBMC survival by inducing them to differentiate into antigen presenting cells (APCs) like macrophages and dendritic cells.

  3. High Throughput Operando Studies using Fourier Transform Infrared Imaging and Raman Spectroscopy

    SciTech Connect

    Li, Guosheng; Hu, Dehong; Xia, Guanguang; White, John M.; Zhang, Z. Conrad

    2008-07-01

    A prototype operando high throughput (OHT) 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 (FPA) detector (HgCdTe FPA, 128×128 pixels, and 1,610 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 dataset possesses16,384 IR spectra with a spectral range of 800 to 4000 cm-1 with an 8 cm-1 resolution. Depending on the signal-to-noise ratio, 2 to 20 seconds are needed to generate a full image of all reaction channels from a dataset. 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 (PNNL), 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 (MoO3/SiO2) catalysts has been studied under different reaction conditions to demonstrate the performance of the OHT reactor.

  4. Kinetic studies of phosgene reduction via in-situ Fourier transform infrared analysis

    NASA Astrophysics Data System (ADS)

    Farquharson, Stuart; Chauvel, J. P., Jr.

    1991-04-01

    Phosgene, a common reactant in the production of polyurethanes and polycarbonates, is unfortunately hazardous (threshold limit value equals 0.1 ppm). Consequently, the detection and elimination of atmospheric releases are paramount safety and environmental concerns. Proper design of systems to mitigate phosgene requires knowledge of the reaction kinetics for the chemistry involved. This paper presents our investigation of the reactions for phosgene with steam and ammonia. A Fourier transform infrared spectrometer (FTIR) equipped with a large volume (15 L), temperature controlled (+0.5 degree(s)C), 24.5 cm path length cell was used to measure the reaction kinetics. The reaction of phosgene with steam at 110 degree(s)C followed first order kinetics (t1/2 equals 10.2 min.) producing carbon dioxide and hydrogen chloride. The reaction of phosgene with ammonia at 80 degree(s)C followed second order kinetics (t1/2 equals 1.2 min.) producing ammonium chloride and urea. It was found, however, that at 25 degree(s)C this reaction follows a previously unreported pathway producing ammonium chloride and ammonium isocyanate at a faster rate (t1/2 equals 15 sec.). Based on this reaction, a pilot scale scrubbing tower was built with a manifold to mix ammonia with ppm levels of phosgene. A complete description of the experimental conditions, the reaction pathways as a function of temperature, and the performance of the ammonia scrubbing tower are given.

  5. Quantum chemical computations and Fourier transform infrared spectral studies of a nonlinear food dye E110

    NASA Astrophysics Data System (ADS)

    Snehalatha, M.; Sekar, N.; Jayakumar, V. S.; Joe, I. Hubert

    2008-01-01

    Fourier transform infrared (FTIR) spectrum of a well-known food dye sunset yellow FCF (E110) has been recorded and analysed. Assignments of the vibrational spectrum has been facilitated by density functional theory (DFT) calculations. The results of the optimized molecular structure obtained on the basis of B3LYP with 6-31G(d) along with the 'LANL2DZ' basis sets give clear evidence for the intramolecular charge transfer (ICT) and strong hydrogen bonding enhancing the optical nonlinearity of the molecule. The first hyperpolarizability of the acidic monoazo dye 'E110' is computed. Azo stretching frequencies have been lowered due to conjugation and π-electron delocalization. Hydroxyl vibrations with intramolecular H-bonding are analyzed, supported by the computed results. The natural bond orbitals (NBO) analysis confirms this strong hydrogen bond between the hydrogen of the hydroxyl group and nitrogen of the azo group of the molecule. Assignments of benzene and naphthalene ring vibrations are found to agree well with the theoretical wave numbers.

  6. Cation Occupancy Determination in Manganese Zinc Ferrites using Fourier Transform Infrared Spectroscopy

    SciTech Connect

    Shultz,M.; Carpenter, E.; Morrison, S.; Calvin, S.

    2006-01-01

    The magnetic and electric properties of ferrites are influenced by the cation distribution within the crystalline spinel lattice. Methods such as extended x-ray-absorption fine structure (EXAFS) have been used to determine cation occupancies within the crystalline structure of materials such as manganese zinc ferrite (MZFO); however, it is not practical to be used for daily analysis. Fourier transform infrared (FTIR) spectroscopy is another technique which has the potential to determine cation occupancy while offering speed and convenience. In the literature it has been demonstrated that in ferrite systems FTIR data can be correlated to cation percentages when comparing tetrahedral (Td) and octahedral (Oh) sites. FTIR spectra were collected on a series of MZFO nanoparticles in the range from 200 to 600 cm-1 and two absorbance peaks were observed. The first absorption region shifted with changing sample composition as calculated from transmission EXAFS experiments and elemental analysis. The data was normalized to the maximum of the peak of interest and the shifts were correlated to cation occupancy.

  7. Strain dependent UV degradation of Escherichia coli DNA monitored by Fourier transform infrared spectroscopy.

    PubMed

    Muntean, Cristina M; Lapusan, Alexandra; Mihaiu, Liora; Stefan, Razvan

    2014-01-05

    In this work we present a method for detection of DNA isolated from nonpathogenic Escherichia coli strains, respectively. Untreated and UV irradiated bacterial DNAs were analyzed by FT-IR spectroscopy, to investigate their screening characteristic features and their structural radiotolerance at 253.7nm. FT-IR spectra, providing a high molecular structural information, have been analyzed in the wavenumber range 800-1800cm(-1). FT-IR signatures, spectroscopic band assignments and structural interpretations of these DNAs are reported. Also, UV damage at the DNA molecular level is of interest. Strain dependent UV degradation of DNA from E. coli has been observed. Particularly, alterations in nucleic acid bases, base pairing and base stacking have been found. Also changes in the DNA conformation and deoxyribose were detected. Based on this work, specific E. coli DNA-ligand interactions, drug development and vaccine design for a better understanding of the infection mechanism caused by an interference between pathogenic and nonpathogenic bacteria and for a better control of disease, respectively, might be further investigated using Fourier transform infrared spectroscopy. Besides, understanding the pathways for UV damaged DNA response, like nucleic acids repair mechanisms is appreciated.

  8. [Fourier transform infrared spectral analysis on peanut (Arachis Hypogaea) plants under calcium deficiency stress].

    PubMed

    Gao, Li-Li; Wang, Sheng-Feng; Han, Ya; Liu, Zi-Fei; Huang, Jin-Sheng; Hilman; Liu, Rong-Le; Wang, Hong

    2014-11-01

    The objective of the present study was to reveal different tolerance of peanut plants to Ca deficiency by determining Ca uptake and Fourier transform infrared spectral (FTIR) differences of two peanut cultivars grown in nutrition solution. Peanut cultivars LH11 and YZ9102 were selected. Seedlings at the first leaf stage were cultivated for 28 days in nutrient solution with 0, 0.01 and 2.0 mmol x L(-1) Ca treatments, respectively. The results showed that under 0 and 0.01 mmol x L(-1) Ca supply, YZ9102 did not show Ca deficiency symptoms and the plant biomass did not change, whereas LH11 exhibited shoot-tip necrosis, smaller plant size, more lateral branches, and plant dry matter weights decreased significantly. YZ9102 had higher plant Ca concentration and Ca accumulation than LH11. Besides, for LH11, Ca was mainly accumulated in roots, while for YZ9102 mainly in leaves. As compared with plants cultivated in 2.0 mol x L(-1) Ca nutrition, root, stem and leaf of LH11 plants under Ca deficiency stress showed higher transmittance at peaks 1 060, 1 380, 1 655, 2 922, and 3 420 cm(-1) in FTIR spectra, indicating that the contents of protein, sugar and lipid decreased obviously in LH11 plants in condition that Ca supply was limited. However, the FTIR spectra of YZ9102 were less affected by Ca deficiency. It is suggested that YZ9102 might be more tolerant to Ca deficiency.

  9. Field evaluation of Fourier transform infrared continuous emissions monitoring (FTIR CEM) systems

    NASA Astrophysics Data System (ADS)

    Dunder, Thomas A.; Geyer, Thomas J.; Kinner, Laura L.; Plummer, Grant M.

    1995-02-01

    Recent environmental regulations, including the Clean Air Act and the Enhanced Monitoring Regulations, may require continuous emissions monitoring (CEM) of hazardous air pollutants (HAPs). A promising technique for this application is Fourier transform infrared spectroscopy (FTIR). FTIR spectroscopy can, in principle, be used to monitor virtually any gas phase species. Two evaluations of FTIR CEM systems are discussed. The first study, performed in 1993 - 94, compared two FTIR CEM systems on a side-by-side basis in an extended field test at two coal-fired electric power plants. The FTIR CEM systems monitored the legally mandated criteria pollutants and diluents (CO, CO2, NO, NO2, and SO2) as well as H2O. In addition, one system monitored two HAPs (HCl and HF) and NH3. The FTIR CEM measurements were compared with those from the compliance CEM systems at the facilities. Several relative accuracy test audits were also performed to verify the FTIR CEM accuracy. The second evaluation was recently commenced on behalf of the Environmental Protection Agency. In this study, FTIR CEM systems are evaluated specifically for the monitoring of HAP species by conducting laboratory and field tests. The evaluation culminates in the development of proposed performance specifications and protocols for FTIR CEM systems.

  10. Influence of external voltage on the reprotonated polyaniline films by Fourier Transform Infrared spectroscopy.

    PubMed

    Zhou, Tieli; Xing, Shuangxi; Zhang, Chuanzhou; Wu, Yan; Zhao, Chun

    2009-07-01

    In this paper, we reported the electrical fourier transform infrared (FT-IR) spectra measurements on the reprotonated polyaniline (PANI) thin films. Application of external voltage reduced the intensity in FT-IR spectra and resulted in the shift of band situation. The FT-IR spectra as a function of temperature were also conducted in order to investigate the effect of Joule heating. We found that the influence of CC of phenyl units and the CC of quinoid were quite different as a function of external voltage and temperature. The current-voltage (I-V) curves of the PANI film measured in the range of 0-175 V showed that the resistance kept constant at 0-75 V while it increased from 75 to 175 V. The I-V curves confirmed the presence of Joule heating effect during 75-175 V. According to the experiment results, we concluded that external voltage could produce large average hopping energy, which allowed the charge transfer by hopping between the conducting domains during 0-75 V. The deprotonation of PANI was caused by Joule heating effect, resulting in the decreasing conductivity from 75 to 175 V.

  11. 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.

  12. Renal Graft Fibrosis and Inflammation Quantification by an Automated Fourier-Transform Infrared Imaging Technique.

    PubMed

    Vuiblet, Vincent; Fere, Michael; Gobinet, Cyril; Birembaut, Philippe; Piot, Olivier; Rieu, Philippe

    2016-08-01

    Renal interstitial fibrosis and interstitial active inflammation are the main histologic features of renal allograft biopsy specimens. Fibrosis is currently assessed by semiquantitative subjective analysis, and color image analysis has been developed to improve the reliability and repeatability of this evaluation. However, these techniques fail to distinguish fibrosis from constitutive collagen or active inflammation. We developed an automatic, reproducible Fourier-transform infrared (FTIR) imaging-based technique for simultaneous quantification of fibrosis and inflammation in renal allograft biopsy specimens. We generated and validated a classification model using 49 renal biopsy specimens and subsequently tested the robustness of this classification algorithm on 166 renal grafts. Finally, we explored the clinical relevance of fibrosis quantification using FTIR imaging by comparing results with renal function at 3 months after transplantation (M3) and the variation of renal function between M3 and M12. We showed excellent robustness for fibrosis and inflammation classification, with >90% of renal biopsy specimens adequately classified by FTIR imaging. Finally, fibrosis quantification by FTIR imaging correlated with renal function at M3, and the variation in fibrosis between M3 and M12 correlated well with the variation in renal function over the same period. This study shows that FTIR-based analysis of renal graft biopsy specimens is a reproducible and reliable label-free technique for quantifying fibrosis and active inflammation. This technique seems to be more relevant than digital image analysis and promising for both research studies and routine clinical practice.

  13. Identification of species' blood by attenuated total reflection (ATR) Fourier transform infrared (FT-IR) spectroscopy.

    PubMed

    Mistek, Ewelina; Lednev, Igor K

    2015-09-01

    Blood is one of the most common and informative forms of biological evidence found at a crime scene. A very crucial step in forensic investigations is identifying a blood stain's origin. The standard methods currently employed for analyzing blood are destructive to the sample and time-consuming. In this study, attenuated total reflection (ATR) Fourier transform infrared (FT-IR) spectroscopy is used as a confirmatory, nondestructive, and rapid method for distinction between human and animal (nonhuman) blood. Partial least squares-discriminant analysis (PLS-DA) models were built and demonstrated complete separation between human and animal donors, as well as distinction between three separate species: human, cat, and dog. Classification predictions of unknown blood donors were performed by the model, resulting in 100 % accuracy. This study demonstrates ATR FT-IR spectroscopy's great potential for blood stain analysis and species discrimination, both in the lab and at a crime scene since portable ATR FT-IR instrumentation is commercially available.

  14. Application of Fourier transform infrared (FT-IR) spectroscopy in determination of microalgal compositions.

    PubMed

    Meng, Yingying; Yao, Changhong; Xue, Song; Yang, Haibo

    2014-01-01

    Fourier transform infrared spectroscopy (FT-IR) was applied in algal strain screening and monitoring cell composition dynamics in a marine microalga Isochrysis zhangjiangensis during algal cultivation. The content of lipid, carbohydrate and protein of samples determined by traditional methods had validated the accuracy of FT-IR method. For algal screening, the band absorption ratios of lipid/amide I and carbo/amide I from FT-IR measurements allowed for the selection of Isochrysis sp. and Tetraselmis subcordiformis as the most potential lipid and carbohydrate producers, respectively. The cell composition dynamics of I. zhangjiangensis measured by FT-IR revealed the diversion of carbon allocation from protein to carbohydrate and neutral lipid when nitrogen-replete cells were subjected to nitrogen limitation. The carbo/amide I band absorption ratio had also been demonstrated to depict physiological status under nutrient stress in T. subcordiformis. FT-IR serves as a tool for the simultaneous measurement of lipid, carbohydrate, and protein content in cell. Copyright © 2013 Elsevier Ltd. All rights reserved.

  15. Fourier transform infrared analysis of Tamra Bhasma at different levels: A preliminary study

    PubMed Central

    Chaudhari, Swapnil Y.; Rajput, Dhirajsingh S.; Galib, R.; Prajapati, Pradeep Kumar

    2015-01-01

    Introduction: Tamra Bhasma, one among the herbo-metallic preparations is extensively used in Ayurveda for different conditions. To make it safe to use, Tamra has to pass through a set of classical pharmaceutical procedures including a series of quenching in prescribed liquids, followed by incineration with black sulfide of mercury and herbal juice of Citrus jambhiri Lush. and corm of Amorphophallus campanulatus Linn. FTIR profiles of Tamra Bhasma at different levels is not available. Aim: To evaluate the chemical changes in Tamra Bhasma at different steps by following Fourier transform infrared (FTIR) spectroscopy. Materials and Methods: In current study, raw Tamra, intermediate samples obtained during purification, incineration and Amritikarana were analyzed using FTIR. Results: It was observed that Shodhana procedure leads in the formation of bonds between surface particles of Tamra and Shodhana media. These formed bonds on the surface of Shodhita Tamra samples gave various sharp peaks representing presence of many functional groups. Conclusion: The FTIR spectra revealed that both Bhasma samples contained organic compounds probably in the form of a complex with common functional groups like alkyl, methyl, etc., which need further studies for exact characterization of the complexes. PMID:26730144

  16. Fourier transform infrared analysis of Tamra Bhasma at different levels: A preliminary study.

    PubMed

    Chaudhari, Swapnil Y; Rajput, Dhirajsingh S; Galib, R; Prajapati, Pradeep Kumar

    2015-01-01

    Tamra Bhasma, one among the herbo-metallic preparations is extensively used in Ayurveda for different conditions. To make it safe to use, Tamra has to pass through a set of classical pharmaceutical procedures including a series of quenching in prescribed liquids, followed by incineration with black sulfide of mercury and herbal juice of Citrus jambhiri Lush. and corm of Amorphophallus campanulatus Linn. FTIR profiles of Tamra Bhasma at different levels is not available. To evaluate the chemical changes in Tamra Bhasma at different steps by following Fourier transform infrared (FTIR) spectroscopy. In current study, raw Tamra, intermediate samples obtained during purification, incineration and Amritikarana were analyzed using FTIR. It was observed that Shodhana procedure leads in the formation of bonds between surface particles of Tamra and Shodhana media. These formed bonds on the surface of Shodhita Tamra samples gave various sharp peaks representing presence of many functional groups. The FTIR spectra revealed that both Bhasma samples contained organic compounds probably in the form of a complex with common functional groups like alkyl, methyl, etc., which need further studies for exact characterization of the complexes.

  17. Study of the hydrolysis of uranium hexafluoride by Fourier transform infrared spectroscopy

    SciTech Connect

    Anderson, S.P.

    1982-08-01

    The reaction of uranium hexafluoride with water has been studied by using Fourier transform infrared (FT-IR) spectroscopy. Several different methods for accomplishing this task have been carried out. In addition, interpretatins of the results have been made. These interpretations have been based on literature values for the reactants and for compounds analogous to possible products. It was shown that classical matrix-isolation techniques proved to be unsatisfactory for studying this reaction. Other methods were developed in order to obtain results. They were: (1) the codeposition of pure UF/sub 6/ and H/sub 2/O on a cold window at 16/sup 0/K, (2) the codeposition of argon matrix to sample ratios of 10:1 to 2:1 of UF/sub 6/ and H/sub 2/O at 16/sup 0/K, and (3) the annealing of the samples produced by (1) and (2) while they were being scanned with FT-IR. 78 refs., 86 figs., 7 tabs.

  18. Analysis of pulmonary surfactant by Fourier transform infrared spectroscopy after exposure to sevoflurane and isoflurane

    PubMed Central

    Mijatović, Vilena Vrbanović; Šerman, Ljiljana; Gamulin, Ozren

    2017-01-01

    Pulmonary surfactant, consisting primarily of phospholipids and four surfactant-specific proteins, is among the first structures that is exposed to inhalation anesthetics. Consequently, changes of pulmonary surfactant due to this exposure could cause respiratory complications after long anesthetic procedures. Fourier transform infrared (FTIR) spectroscopy was used to explore the effects of two inhalation anesthetics, sevoflurane and isoflurane, on a commercially available pulmonary surfactant. The research was primarily focused on the effect of anesthetics on the lipid component of the surfactant. Four different concentrations of anesthetics were added, and the doses were higher from the low clinical doses typically used. Recorded spectra were analyzed using principal component analysis, and the Student’s t-test was performed to confirm the results. The exposure to both anesthetics induced similar changes, consistent with the increase of the anesthetic concentration. The most pronounced effect was on the hydrophilic head group of phospholipids, which is in agreement with the disruption of the hydrogen bond, caused by the anesthetics. A change in the band intensities of CH2 stretching vibrations, indicative of a disordering effect of anesthetics on the hydrophobic tails of phospholipids, was also observed. Changes induced by isoflurane appear to be more pronounced than those induced by sevoflurane. Furthermore, our results suggest that FTIR spectroscopy is a promising tool in studying anesthetic effects on pulmonary surfactant. PMID:28027455

  19. An Evaluation of Flare Combustion Efficiency Using Open-Path Fourier Transform Infrared Technology.

    PubMed

    Blackwood, Thomas R

    2000-10-01

    Open-path Fourier transform infrared (OP-FTIR) technology was used to evaluate the combustion efficiency of a flare for comparison to several combustion models. Most flares have been considered an effective method for destroying organic compounds and anything that burns. As the Btu content of the flare gas is reduced, the combustion efficiency may also be reduced. Recent studies have suggested that lower Btu flares may have efficiencies as low as 65%. In addition, models have been developed to predict the effect of wind speed and stack discharge velocity on the combustion efficiency. This study was conducted on a low-Btu flare gas that is primarily CO. While the models would predict efficiencies as low as 30%, the sampling using OP-FTIR showed most combustion efficiencies well above 90%. Three methods were used to track combustion efficiency: monitoring the ratio of CO to CO2, monitoring the ratio of CO to tracer gas, and dispersion modeling. This study was complicated by the presence of two flare stacks, thus two tracer gases were used-SF6 and CF4. A method was developed for distinguishing between the two stacks and quantifying the efficiency in each stack.

  20. An evaluation of flare combustion efficiency using open-path Fourier transform infrared technology.

    PubMed

    Blackwood, T R

    2000-10-01

    Open-path Fourier transform infrared (OP-FTIR) technology was used to evaluate the combustion efficiency of a flare for comparison to several combustion models. Most flares have been considered an effective method for destroying organic compounds and anything that burns. As the Btu content of the flare gas is reduced, the combustion efficiency may also be reduced. Recent studies have suggested that lower Btu flares may have efficiencies as low as 65%. In addition, models have been developed to predict the effect of wind speed and stack discharge velocity on the combustion efficiency. This study was conducted on a low-Btu flare gas that is primarily CO. While the models would predict efficiencies as low as 30%, the sampling using OP-FTIR showed most combustion efficiencies well above 90%. Three methods were used to track combustion efficiency: monitoring the ratio of CO to CO2, monitoring the ratio of CO to tracer gas, and dispersion modeling. This study was complicated by the presence of two flare stacks, thus two tracer gases were used--SF6 and CF4. A method was developed for distinguishing between the two stacks and quantifying the efficiency in each stack.

  1. [Differentiation and Identification of Alicyclobacillus Strains by Fourier Transform Near-Infrared Spectroscopy].

    PubMed

    Wang, Ruo-nan; Yue, Tian-li; Yuan, Ya-hong; Wang, Hu-xuan; Song, Ya-di; Wang, Jun

    2015-11-01

    Fourier transform near-infrared spectroscopy (FT-NIR) can reflect the overall molecular composition of microbial cells to identify different types of microorganisms. To establish an accurate, effective method about the differentiation and identification of Alicyclobacillus strains between different species, the present research performed the following studies by FT-NIR: (1) The FT-NIR spectra about seven type stains was clustered for data analysis. After preprocessing, reduction of data was performed by Principal Component Analysis (PCA) and Linear Discriminant Analysis(LDA), exploring the feasibility of differentiation and identification between different species, the result suggested that the PCA model can cluster the seven species of Alicyclobacillus strains correctly and the LDA model I can predict the unknown species with 100% accuracy. It evidenced that the method could identify different species of Alicyclobacillus strains preliminary. (2)In order to improve the robustness and practicability of the model, a total of 41 Alicyclobacillus strains including type and isolated strains were prepared for LDA model II, using the same methods as mentioned before. The result indicated that the LDA model validated by fifteen sample with 86.67% accuracy. It was more perfect and more comprehensive. As a result, the FT-NIR technology combined with chemometrics method can accurately and effectively identify Alicyclobacillus strains between different microbial species.

  2. Fourier Transform Infrared (FT-IR) Spectroscopy of Atmospheric Trace Gases HCl, NO and SO2

    NASA Technical Reports Server (NTRS)

    Haridass, C.; Aw-Musse, A.; Dowdye, E.; Bandyopadhyay, C.; Misra, P.; Okabe, H.

    1998-01-01

    Fourier Transform Infrared (FT-IR) spectral data have been recorded in the spectral region 400-4000/cm of hydrogen chloride and sulfur dioxide with I/cm resolution and of nitric oxide with 0.25 cm-i resolution, under quasi-static conditions, when the sample gas was passed through tubings of aluminum, copper, stainless steel and teflon. The absorbance was measured for the rotational lines of the fundamental bands of (1)H(35)Cl and (1)H(37)Cl for pressures in the range 100-1000 Torr and for the (14)N(16)O molecule in the range 100-300 Torr. The absorbance was also measured for individual rotational lines corresponding to the three modes of vibrations (upsilon(sub 1) - symmetric stretch, upsilon(sub 2) - symmetric bend, upsilon(sub 3) - anti-symmetric stretch) of the SO2 molecule in the pressure range 25-150 Torr. A graph of absorbance versus pressure was plotted for the observed rotational transitions of the three atmospherically significant molecules, and it was found that the absorbance was linearly proportional to the pressure range chosen, thereby validating Beer's law. The absorption cross-sections were determined from the graphical slopes for each rotational transition recorded for the HCl, NO and SO2 species. Qualitative and quantitative spectral changes in the FT-IR data will be discussed to identify and characterize various tubing materials with respect to their absorption features.

  3. Application of Fourier transform near-infrared spectroscopy to optimization of green tea steaming process conditions.

    PubMed

    Ono, Daiki; Bamba, Takeshi; Oku, Yuichi; Yonetani, Tsutomu; Fukusaki, Eiichiro

    2011-09-01

    In this study, we constructed prediction models by metabolic fingerprinting of fresh green tea leaves using Fourier transform near-infrared (FT-NIR) spectroscopy and partial least squares (PLS) regression analysis to objectively optimize of the steaming process conditions in green tea manufacture. The steaming process is the most important step for manufacturing high quality green tea products. However, the parameter setting of the steamer is currently determined subjectively by the manufacturer. Therefore, a simple and robust system that can be used to objectively set the steaming process parameters is necessary. We focused on FT-NIR spectroscopy because of its simple operation, quick measurement, and low running costs. After removal of noise in the spectral data by principal component analysis (PCA), PLS regression analysis was performed using spectral information as independent variables, and the steaming parameters set by experienced manufacturers as dependent variables. The prediction models were successfully constructed with satisfactory accuracy. Moreover, the results of the demonstrated experiment suggested that the green tea steaming process parameters could be predicted on a larger manufacturing scale. This technique will contribute to improvement of the quality and productivity of green tea because it can objectively optimize the complicated green tea steaming process and will be suitable for practical use in green tea manufacture.

  4. Effect of spectral resolution on pattern recognition analysis using passive fourier transform infrared sensor data

    SciTech Connect

    Bangalore, Arjun S.; Demirgian, Jack C.; Boparai, Amrit S.; Small, Gary W.

    1999-11-01

    The Fourier transform infrared (FT-IR) spectral data of two nerve agent simulants, diisopropyl methyl phosphonate (DIMP) and dimethyl methyl phosphonate (DMMP), are used as test cases to determine the spectral resolution that gives optimal pattern recognition performance. DIMP is used as the target analyte for detection, while DMMP is used to test the ability of the automated pattern recognition methodology to detect the analyte selectively. Interferogram data are collected by using a Midac passive FT-IR instrument. The methodology is based on the application of pattern recognition techniques to short segments of single-beam spectra obtained by Fourier processing the collected interferogram data. The work described in this article evaluates the effect of varying spectral resolution on the pattern recognition results. The objective is to determine the optimal spectral resolution to be used for data collection. The results of this study indicate that the data with a nominal spectral resolution of 16 cm{sup -1} provide sufficient selectivity to give pattern recognition results comparable to that obtained by using higher resolution data. We found that, while higher resolution does not increase selectivity sufficiently to provide better pattern recognition results, lower resolution decreases selectivity and degrades the pattern recognition results. These results can be used as guidelines to maximize detection sensitivity, to minimize the time needed for data collection, and to reduce data storage requirements. (c) 2000 Society for Applied Spectroscopy.

  5. Analysis of pulmonary surfactant by Fourier transform infrared spectroscopy after exposure to sevoflurane and isoflurane.

    PubMed

    Vrbanović Mijatović, Vilena; Šerman, Ljiljana; Gamulin, Ozren

    2017-02-21

    Pulmonary surfactant, consisting primarily of phospholipids and four surfactant-specific proteins, is among the first structures that is exposed to inhalation anesthetics. Consequently, changes of pulmonary surfactant due to this exposure could cause respiratory complications after long anesthetic procedures. Fourier transform infrared (FTIR) spectroscopy was used to explore the effects of two inhalation anesthetics, sevoflurane and isoflurane, on a commercially available pulmonary surfactant. The research was primarily focused on the effect of anesthetics on the lipid component of the surfactant. Four different concentrations of anesthetics were added, and the doses were higher from the low clinical doses typically used. Recorded spectra were analyzed using principal component analysis, and the Student's t-test was performed to confirm the results. The exposure to both anesthetics induced similar changes, consistent with the increase of the anesthetic concentration. The most pronounced effect was on the hydrophilic head group of phospholipids, which is in agreement with the disruption of the hydrogen bond, caused by the anesthetics. A change in the band intensities of CH2 stretching vibrations, indicative of a disordering effect of anesthetics on the hydrophobic tails of phospholipids, was also observed. Changes induced by isoflurane appear to be more pronounced than those induced by sevoflurane. Furthermore, our results suggest that FTIR spectroscopy is a promising tool in studying anesthetic effects on pulmonary surfactant.

  6. Proteome approaches combined with Fourier transform infrared spectroscopy revealed a distinctive biofilm physiology in Bordetella pertussis.

    PubMed

    Serra, Diego Omar; Lücking, Genia; Weiland, Florian; Schulz, Stefan; Görg, Angelika; Yantorno, Osvaldo Miguel; Ehling-Schulz, Monika

    2008-12-01

    Proteome analysis was combined with whole-cell metabolic fingerprinting to gain insight into the physiology of mature biofilm in Bordetella pertussis, the agent responsible for whooping cough. Recent reports indicate that B. pertussis adopts a sessile biofilm as a strategy to persistently colonize the human host. However, since research in the past mainly focused on the planktonic lifestyle of B. pertussis, knowledge on biofilm formation of this important human pathogen is still limited. Comparative studies were carried out by combining 2-DE and Fourier transform infrared (FT-IR) spectroscopy with multivariate statistical methods. These complementary approaches demonstrated that biofilm development has a distinctive impact on B. pertussis physiology. Results from MALDI-TOF/MS identification of proteins together with results from FT-IR spectroscopy revealed the biosynthesis of a putative acidic-type polysaccharide polymer as the most distinctive trait of B. pertussis life in a biofilm. Additionally, expression of proteins known to be involved in cellular regulatory circuits, cell attachment and virulence was altered in sessile cells, which strongly suggests a significant impact of biofilm development on B. pertussis pathogenesis. In summary, our work showed that the combination of proteomics and FT-IR spectroscopy with multivariate statistical analysis provides a powerful tool to gain further insight into bacterial lifestyles.

  7. Detection of emission sources using passive-remote Fourier transform infrared spectroscopy

    SciTech Connect

    Demirgian, J.C.; Macha, S.M.; Darby, S.M.; Ditillo, J.

    1995-04-01

    The detection and identification of toxic chemicals released in the environment is important for public safety. Passive-remote Fourier transform infrared (FTIR) spectrometers can be used to detect these releases. Their primary advantages are their small size and ease of setup and use. Open-path FTIR spectrometers are used to detect concentrations of pollutants from a fixed frame of reference. These instruments detect plumes, but they are too large and difficult to aim to be used to track a plume to its source. Passive remote FTIR spectrometers contain an interferometer, optics, and a detector. They can be used on tripods and in some cases can be hand-held. A telescope can be added to most units. We will discuss the capability of passive-remote FTIR spectrometers to detect the origin of plumes. Low concentration plumes were released using a custom-constructed vaporizer. These plumes were detected with different spectrometers from different distances. Passive-remote spectrometers were able to detect small 10 cm on a side chemical releases at concentration-pathlengths at the low parts per million-meter (ppm-m) level.

  8. Detection of emission sources using passive-remote Fourier transform infrared spectroscopy

    SciTech Connect

    Demirgian, J.C.; Macha, S.M.; Darby, S.M.; Ditillo, J.

    1995-12-31

    The detection and identification of toxic chemicals released in the environment is important for public safety. Passive-remote Fourier transform infrared (FTIR) spectrometers can be used to detect these releases. Their primary advantages are their small size and ease of setup and use. Open-path FTIR spectrometers are used to detect concentrations of pollutants from a fixed frame of reference. These instruments detect plumes, but they are too large and difficult to aim to be used to track a plume to its source. Passive remote FTIR spectrometers contain an interferometer, optics, and a detector. They can be used on tripods and in some cases can be hand-held. A telescope can be added to most units. The authors will discuss the capability of passive-remote FTIR spectrometers to detect the origin of plumes. Low concentration plumes were released using a custom-constructed vaporizer. These plumes were detected with different spectrometers from different distances. Passive-remote spectrometers were able to detect small 10 cm on a side chemical releases at concentration-pathlengths at the low parts per million-meter (ppm-m) level.

  9. Fourier Transform Infrared Microspectroscopy Is a New Way to Look at Plant Cell Walls

    PubMed Central

    McCann, Maureen C.; Hammouri, Mahmoud; Wilson, Reg; Belton, Peter; Roberts, Keith

    1992-01-01

    Highly reproducible Fourier transform infrared (FTIR) spectra from both single onion (Allium cepa) cell walls and their constituent polymers were obtained under a variety of sampling conditions. The specificity of the chemical extraction sequence used in the preparation of the material was confirmed: pectins only are extracted by cyclohexanediaminetetraacetic acid and sodium carbonate, whereas xyloglucans are extracted by increasing concentrations of potassium hydroxide. There was very little contamination of the first potassium hydroxide extract with residual pectin. The low abundance of both phenolics and protein was also confirmed. The first sodium carbonate extraction almost completely removes esters remaining in the cell wall. We have demonstrated that FTIR spectroscopy can detect large conformational changes in pectic polymers on removal from the cell wall and on drying. FTIR spectroscopy provides a powerful and rapid assay for wall components and putative cross-links by identifying polymers and functional groups nondestructively in muro. The availability of micro-sampling and data acquisition techniques that permit subtraction of the blanket absorption of water make FTIR spectroscopy particularly suitable for studies of cell wall architecture. The use of polarizers with the microscope accessory permits determination of the orientation of particular functional groups with respect to the direction of cell elongation in carrot suspension cells. PMID:16653221

  10. Applications of Micro-Fourier Transform Infrared Spectroscopy (FTIR) in the Geological Sciences—A Review

    SciTech Connect

    Chen, Yanyan; Zou, Caineng; Mastalerz, Maria; Hu, Suyun; Gasaway, Carley; Tao, Xiaowan

    2015-12-18

    Fourier transform infrared spectroscopy (FTIR) can provide crucial information on the molecular structure of organic and inorganic components and has been used extensively for chemical characterization of geological samples in the past few decades. In this paper, recent applications of FTIR in the geological sciences are reviewed. Particularly, its use in the characterization of geochemistry and thermal maturation of organic matter in coal and shale is addressed. These investigations demonstrate that the employment of high-resolution micro-FTIR imaging enables visualization and mapping of the distributions of organic matter and minerals on a micrometer scale in geological samples, and promotes an advanced understanding of heterogeneity of organic rich coal and shale. Additionally, micro-FTIR is particularly suitable for in situ, non-destructive characterization of minute microfossils, small fluid and melt inclusions within crystals, and volatiles in glasses and minerals. This technique can also assist in the chemotaxonomic classification of macrofossils such as plant fossils. These features, barely accessible with other analytical techniques, may provide fundamental information on paleoclimate, depositional environment, and the evolution of geological (e.g., volcanic and magmatic) systems.

  11. Applications of Micro-Fourier Transform Infrared Spectroscopy (FTIR) in the Geological Sciences—A Review

    DOE PAGES

    Chen, Yanyan; Zou, Caineng; Mastalerz, Maria; ...

    2015-12-18

    Fourier transform infrared spectroscopy (FTIR) can provide crucial information on the molecular structure of organic and inorganic components and has been used extensively for chemical characterization of geological samples in the past few decades. In this paper, recent applications of FTIR in the geological sciences are reviewed. Particularly, its use in the characterization of geochemistry and thermal maturation of organic matter in coal and shale is addressed. These investigations demonstrate that the employment of high-resolution micro-FTIR imaging enables visualization and mapping of the distributions of organic matter and minerals on a micrometer scale in geological samples, and promotes an advancedmore » understanding of heterogeneity of organic rich coal and shale. Additionally, micro-FTIR is particularly suitable for in situ, non-destructive characterization of minute microfossils, small fluid and melt inclusions within crystals, and volatiles in glasses and minerals. This technique can also assist in the chemotaxonomic classification of macrofossils such as plant fossils. These features, barely accessible with other analytical techniques, may provide fundamental information on paleoclimate, depositional environment, and the evolution of geological (e.g., volcanic and magmatic) systems.« less

  12. Fourier Transform Infrared Spectroscopic Imaging and Multivariate Regression for Prediction of Proteoglycan Content of Articular Cartilage

    PubMed Central

    Rieppo, Lassi; Rieppo, Jarno; Jurvelin, Jukka S.; Saarakkala, Simo

    2012-01-01

    Fourier Transform Infrared (FT-IR) spectroscopic imaging has been earlier applied for the spatial estimation of the collagen and the proteoglycan (PG) contents of articular cartilage (AC). However, earlier studies have been limited to the use of univariate analysis techniques. Current analysis methods lack the needed specificity for collagen and PGs. The aim of the present study was to evaluate the suitability of partial least squares regression (PLSR) and principal component regression (PCR) methods for the analysis of the PG content of AC. Multivariate regression models were compared with earlier used univariate methods and tested with a sample material consisting of healthy and enzymatically degraded steer AC. Chondroitinase ABC enzyme was used to increase the variation in PG content levels as compared to intact AC. Digital densitometric measurements of Safranin O –stained sections provided the reference for PG content. The results showed that multivariate regression models predict PG content of AC significantly better than earlier used absorbance spectrum (i.e. the area of carbohydrate region with or without amide I normalization) or second derivative spectrum univariate parameters. Increased molecular specificity favours the use of multivariate regression models, but they require more knowledge of chemometric analysis and extended laboratory resources for gathering reference data for establishing the models. When true molecular specificity is required, the multivariate models should be used. PMID:22359683

  13. 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.

  14. Measuring contaminant flux through plants by Fourier transform infrared (FT-IR) spectrometry

    SciTech Connect

    Makepeace, V.D.; Davis, L.C.; Dana, J.; Selk, K.; Smith, K.; Hammaker, R.M.; Fateley, W.G.; Erickson, L.E.

    1996-12-31

    Plants have a large capacity to transfer water and associated contaminants from soil to atmosphere. The authors measured the transfer rate for a range of constitutents of gasoline that vary in volatility, solubility, and octanol/water partition coefficient. They tested benzene, toluene, ethyl benzene, meta-xylene, 1,2,4-trimethyl benzene, cyclohexene, n-pentane, ethyl ether, n-propyl ether, and t-butyl methyl ether. Aliphatic hydrocarbon constituents of gasoline were either not water soluble to sufficiently high concentration for study or they are too volatile to handle conveniently (e.g., butane). An extractive Fourier Transform Infrared Spectrometer was used to measure concentrations in the gas phase above plants which had their root system immersed in water containing the contaminant. Deuterated water was used as a monitor for transpiration rate. The relative rate of transfer for different compounds was reasonably consistent with the work of Briggs, et al., which relates their movement in plants to the log of their octanol/water partition coefficient (log K{sub ow}). For the ethers it appeared that they moved more rapidly than expected based on log K{sub ow}.

  15. Characteristics of Soil Humic Substances as Determined by Conventional and Synchrotron Fourier Transform Infrared Spectroscopy

    NASA Astrophysics Data System (ADS)

    Wang, S.; Song, X. Y.; Wang, N.; Li, C. X.; Wang, W.; Zhang, J. J.

    2014-11-01

    Humic substances (HS) play an important role in soil fertility and carbon sequestration in soil. The structural characteristics of soil HS, extracted from two natural soils and a laboratory-incubated soil, were investigated by conventional beamline-based Fourier transform infrared radiation (CB-FTIR), a common FTIR technique based on a conventional thermal source, and synchrotron radiation-based (SR-FTIR) spectroscopy. The relative area of absorbance peaks that appeared at 2930, 2860, 1711, and 1635 cm-1 were calculated to make a comparison of the absorbance intensities. The absorption of aromatic functional groups of HS was stronger in SR-FTIR spectroscopy than in CB-FTIR spectroscopy. Compared with humic acid extracted with a 0.1 mol/l Na4P2O7 solution, the level of aliphaticity in humic acid extracted with a 0.1 mol/l NaOH solution was higher. The aliphaticity of humin associated with clay (HMc) was higher than that of humin associated with iron (HMi). These results suggest that SR-FTIR spectroscopy is a useful and nondestructive technique to study the structural characteristics of soil humic substances. Sequential extraction of soil humic substances with NaOH and Na4P2O7 solutions may be helpful in providing additional information in cases where differences in the material obtained from different extraction solutions occur. The aliphaticity and complexity of HMc were higher than those of HMi.

  16. Fourier transform infrared microspectroscopy is a new way to look at plant cell walls.

    PubMed

    McCann, M C; Hammouri, M; Wilson, R; Belton, P; Roberts, K

    1992-12-01

    Highly reproducible Fourier transform infrared (FTIR) spectra from both single onion (Allium cepa) cell walls and their constituent polymers were obtained under a variety of sampling conditions. The specificity of the chemical extraction sequence used in the preparation of the material was confirmed: pectins only are extracted by cyclohexanediaminetetraacetic acid and sodium carbonate, whereas xyloglucans are extracted by increasing concentrations of potassium hydroxide. There was very little contamination of the first potassium hydroxide extract with residual pectin. The low abundance of both phenolics and protein was also confirmed. The first sodium carbonate extraction almost completely removes esters remaining in the cell wall. We have demonstrated that FTIR spectroscopy can detect large conformational changes in pectic polymers on removal from the cell wall and on drying. FTIR spectroscopy provides a powerful and rapid assay for wall components and putative cross-links by identifying polymers and functional groups nondestructively in muro. The availability of micro-sampling and data acquisition techniques that permit subtraction of the blanket absorption of water make FTIR spectroscopy particularly suitable for studies of cell wall architecture. The use of polarizers with the microscope accessory permits determination of the orientation of particular functional groups with respect to the direction of cell elongation in carrot suspension cells.

  17. Fourier Transform Infrared Spectroscopic Studies on Modulation of N-Nitrosodiethylamine-Induced Hepatocarcinogenesis by Azadirachta indica.

    PubMed

    Bharati, Sanjay; Rishi, Parveen; Koul, Ashwani

    2015-01-01

    Fourier transform infrared spectroscopy was employed in the present study to obtain information about the molecular composition of hepatic tumor versus hepatic tissue. A hepatic cancer model was developed by administering N-nitrosodiethylamine (NDEA) to male Balb/c mice. The results revealed that NDEA-induced hepatic cancer tumor tissue had altered molecular composition compared with normal liver tissue. Compared with the normal tissue, the saturation level of membrane phospholipids was observed to be decreased in tumors along with an abnormal distribution of protein secondary structures. A significant decrease in glycogen and a significant increase in total nucleic acid content were also observed in tumor cells. The administration of aqueous Azadirachta indica leaf extract (AAILE) prior to NDEA treatment resulted in the normalization of saturation levels in phospholipids and total nucleic acid content and in the distribution of protein secondary structures in tumors. A significant increase in the amount of stored glycogen was observed in AAILE cotreated tumors compared with NDEA-induced tumors, which might indicate that AAILE cotreatment impeded the ability of tumor cells to consume glucose at a faster rate. The normalization of molecular composition upon AAILE cotreatment in hepatic tumors might indicate that AAILE hampered the process of evolution of tumors, which could be responsible for its observed chemopreventive action.

  18. Fourier Transform Infrared spectroscopy discloses different types of cell death in flow cytometrically sorted cells.

    PubMed

    Le Roux, K; Prinsloo, L C; Meyer, D

    2015-10-01

    Fourier Transform Infrared (FTIR) spectroscopy is a label free methodology showing promise in characterizing different types of cell death. Cervical adenocarcinoma (HeLa) and African monkey kidney (Vero) cells were treated with a necrosis inducer (methanol), novel apoptotic inducers (diphenylphosphino gold (I) complexes) and positive control, auranofin. Following treatment, cells stained with annexin-V and propidium iodide were sorted using a Fluorescence Activated Cell Sorter (FACS Aria) to obtain populations consisting of either viable, necrotic or apoptotic cells. Transmission Electron Microscopy confirmed successful sorting of all three populations. Four bands were identified which could discriminate between viable and necrotic cells namely 989 cm(-1), 2852 cm(-1), 2875 cm(-1) and 2923 cm(-1). In HeLa cells viable and induced apoptosis could be distinguished by 1294 cm(-1), while four bands were different in Vero cells namely; 1626 cm(-1), 1741 cm(-1), 2852 cm(-1) 2923 cm(-1). Principal Component Analysis showed separation between the different types of cell death and the loadings plots indicated an increase in an additional band at 1623 cm(-1) in dead cells. FTIR spectroscopy can be developed into an invaluable tool for the assessment of specific types of chemically induced cell death with notably different molecular signatures depending on whether the cells are cancerous and mechanism of cell death.

  19. Fourier Transform Infrared (FT-IR) Spectroscopy of Atmospheric Trace Gases HCl, NO and SO2

    NASA Technical Reports Server (NTRS)

    Haridass, C.; Aw-Musse, A.; Dowdye, E.; Bandyopadhyay, C.; Misra, P.; Okabe, H.

    1998-01-01

    Fourier Transform Infrared (FT-IR) spectral data have been recorded in the spectral region 400-4000/cm of hydrogen chloride and sulfur dioxide with I/cm resolution and of nitric oxide with 0.25 cm-i resolution, under quasi-static conditions, when the sample gas was passed through tubings of aluminum, copper, stainless steel and teflon. The absorbance was measured for the rotational lines of the fundamental bands of (1)H(35)Cl and (1)H(37)Cl for pressures in the range 100-1000 Torr and for the (14)N(16)O molecule in the range 100-300 Torr. The absorbance was also measured for individual rotational lines corresponding to the three modes of vibrations (upsilon(sub 1) - symmetric stretch, upsilon(sub 2) - symmetric bend, upsilon(sub 3) - anti-symmetric stretch) of the SO2 molecule in the pressure range 25-150 Torr. A graph of absorbance versus pressure was plotted for the observed rotational transitions of the three atmospherically significant molecules, and it was found that the absorbance was linearly proportional to the pressure range chosen, thereby validating Beer's law. The absorption cross-sections were determined from the graphical slopes for each rotational transition recorded for the HCl, NO and SO2 species. Qualitative and quantitative spectral changes in the FT-IR data will be discussed to identify and characterize various tubing materials with respect to their absorption features.

  20. Discrimination of organic coffee via Fourier transform infrared-photoacoustic spectroscopy.

    PubMed

    Gordillo-Delgado, Fernando; Marín, Ernesto; Cortés-Hernández, Diego Mauricio; Mejía-Morales, Claudia; García-Salcedo, Angela Janet

    2012-08-30

    Procedures for the evaluation of the origin and quality of ground and roasted coffee are constantly needed for the associated industry due to complexity of the related market. Conventional Fourier transform infrared (FTIR) spectroscopy can be used for detecting changes in functional groups of compounds, such as coffee. However, dispersion, reflection and non-homogeneity of the sample matrix can cause problems resulting in low spectral quality. On the other hand, sample preparation frequently takes place in a destructive way. To overcome these difficulties, in this work a photoacoustic cell has been adapted as a detector in a FTIR spectrophotometer to perform a study of roasted and ground coffee from three varieties of Coffea arabica grown by organic and conventional methods. Comparison between spectra of coffee recorded by FTIR-photoacoustic spectrometry (PAS) and by FTIR spectrophotometry showed a better resolution of the former method, which, aided by principal components analysis, allowed the identification of some absorption bands that allow the discrimination between organic and conventional coffee. The results obtained provide information about the spectral behavior of coffee powder which can be useful for establishing discrimination criteria. It has been demonstrated that FTIR-PAS can be a useful experimental tool for the characterization of coffee. Copyright © 2012 Society of Chemical Industry.

  1. Spectroscopic signature of mouse embryonic stem cell-derived hepatocytes using synchrotron Fourier transform infrared microspectroscopy.

    PubMed

    Thumanu, Kanjana; Tanthanuch, Waraporn; Ye, Danna; Sangmalee, Anawat; Lorthongpanich, Chanchao; Parnpai, Rangsun; Heraud, Philip

    2011-05-01

    Stem cell-based therapy for liver regeneration has been proposed to overcome the persistent shortage in the supply of suitable donor organs. A requirement for this to succeed is to find a rapid method to detect functional hepatocytes, differentiated from embryonic stem cells. We propose Fourier transform infrared (FTIR) microspectroscopy as a versatile method to identify the early and last stages of the differentiation process leading to the formation of hepatocytes. Using synchrotron-FTIR microspectroscopy, the means of identifying hepatocytes at the single-cell level is possible and explored. Principal component analysis and subsequent partial least-squares (PLS) discriminant analysis is applied to distinguish endoderm induction from hepatic progenitor cells and matured hepatocyte-like cells. The data are well modeled by PLS with endoderm induction, hepatic progenitor cells, and mature hepatocyte-like cells able to be discriminated with very high sensitivity and specificity. This method provides a practical tool to monitor endoderm induction and has the potential to be applied for quality control of cell differentiation leading to hepatocyte formation.

  2. Early damage detection of epoxy via poly(vinyl cinnamate) mechanophore using Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Gunckel, Ryan; Nofen, Elizabeth; Hansen-Staggs, Joshua; Babcock, Shelby; Koo, Bonsung; Chattopadhyay, Aditi; Dai, Lenore L.

    2017-07-01

    The employment of mechanophores and mechanochemistry in materials has enabled the development of novel force-responsive materials. Studies exploring the force sensing capabilities of the UV-dimerized cinnamoyl moiety have shown that after severing its cyclobutane bond under an external force, the moiety will revert back to its initial fluorescent state. Current fluorescent detection methods, however, fail to properly detect cyclobutane mechanophore activation in highly opaque samples. In this study, we apply Fourier transform infrared spectroscopy technique to measure a composite’s chemical structure and examine activation of the cinnamoyl moiety’s cyclobutane bond, regardless of sample transparency. Samples containing 10 wt% poly(vinyl cinnamate) as the active mechanophore, as well as set of samples with an additional 0.5 wt% carbon nanotubes, used to create a completely opaque composite, were developed. Both composites showed an increase in peaks at 1650 cm-1 and 1635 cm-1 after strain, which correspond to the cis and trans isomers of the fluorescent double-bond in the cinnamoyl group. A statistical difference in peak height occurs as early as 4% strain—before the yield point of the composites—indicating that early signal detection is possible. This improved sensing method provides a simpler, faster method for early signal detection over fluorescent imaging.

  3. Analysis of organic vapors in the workplace by remote sensing Fourier transform infrared spectroscopy.

    PubMed

    Xiao, H; Levine, S P; Nowak, J; Puskar, M; Spear, R C

    1993-09-01

    A Remote Sensing-Fourier Transform Infrared (RS-FTIR) system was applied to identify and quantify air contaminants along the beam, ranging from single compounds to mixtures, in various workplaces. Gas chromatography (GC) was used to provide information of point concentration variation by means of analyzing charcoal tube samples placed along the beam path. The results indicated a correlation between the charcoal tube-GC and the RS-FTIR for the analysis of most compounds. Discrepancies were found for some compounds, such as acetone, due to inhomogeneous concentration distributions along the IR beam, and due to the overlap of the acetone signal with off-scale water peaks. The study also demonstrated that there was little effect on quantitative analysis from partial or complete IR beam blockages during measurement. Qualitative analysis of unexpected compounds using RS-FTIR was also evaluated. In addition, the ability of the RS-FTIR to detect a sudden release of chemicals was demonstrated in the study.

  4. Analysis of aging effects on chemical property of human hair by Fourier transform infrared spectroscopy.

    PubMed

    Kim, Kyung Sook; Park, Hun-Kuk

    2013-02-01

    In the previous work, we investigated the aging effect on morphology and mechanical property of the hair by using atomic force microscopy. The effects of aging on chemical properties of human hair were investigated by Fourier transform infrared (FT-IR) spectroscopy. Healthy hair samples with no diseases were collected from 60 Koreans (30 males and 30 females) and they were grouped by age: 1-10, 11-20, 21-30, 31-40, 41-50, and 51-60 years. The characteristic parameters of FT-IR absorbance bands including center frequency, half width, height, and area were analyzed using the Gaussian model. To quantitatively analyze the chemical composition of hair, the height and area of all bands in the spectra were normalized to the amide I centered at 1652-1659 and 1654-1658 cm(-1), for male and female hairs, respectively. In all male and female hairs, the spectra of specific components of the hair keratin showed to have the same dependence on aging. The center positions of the bands arising from amide A, CH(3) mode, and amide I were altered by aging. The female hair contains more cystein than the male hair. Changes in the amount of amide II and amide A by aging were more significant in male hair than in female hair. The changes in chemical components of the hair according to the ages were shown at the inflection point at 30 s. © 2012 John Wiley & Sons A/S.

  5. Rapid and Reliable Identification of Food-Borne Yeasts by Fourier-Transform Infrared Spectroscopy

    PubMed Central

    Kümmerle, Michael; Scherer, Siegfried; Seiler, Herbert

    1998-01-01

    Computer-based Fourier-transform infrared spectroscopy (FT-IR) was used to identify food-borne, predominantly fermentative yeasts. Dried yeast suspensions provided the films suitable for FT-IR measurement. Informative windows in the spectrum were selected and combined to achieve optimal results. A reference spectrum library was assembled, based on 332 defined yeast strains from international yeast collections and our own isolates. All strains were identified with conventional methods using physiological and morphological characteristics. In order to assess identification quality, another 722 unknown yeast isolates not included in the reference spectrum library were identified both by classical methods and by comparison of their FT-IR spectra with those of the reference spectrum library. Ninety-seven and one-half percent of these isolates were identified correctly by FT-IR. Easy handling, rapid identification within 24 h when starting from a single colony, and a high differentiation capacity thus render FT-IR technology clearly superior to other routine methods for the identification of yeasts. PMID:9603836

  6. Fourier transform Infrared spectroscopic characterization of mineralizing type I collagen enzymatic trivalent cross-links.

    PubMed

    Paschalis, E P; Gamsjaeger, S; Tatakis, D N; Hassler, N; Robins, S P; Klaushofer, K

    2015-01-01

    The most abundant protein of bone's organic matrix is collagen. One of its most important properties is its cross-linking pattern, which is responsible for the fibrillar matrices' mechanical properties such as tensile strength and viscoelasticity. We have previously described a spectroscopic method based on the resolution of the Amide I and II Fourier transform Infrared (FTIR) bands to their underlying constituent peaks, which allows the determination of divalent and pyridinoline (PYD) collagen cross-links in mineralized thin bone tissue sections with a spatial resolution of ~6.3 μm. In the present study, we used FTIR analysis of a series of biochemically characterized collagen peptides, as well as skin, dentin, and predentin, to examine the potential reasons underlying discrepancies between two different analytical methodologies specifically related to spectral processing. The results identified a novel distinct FTIR underlying peak at ~1,680 cm(-1), correlated with deoxypyridinoline (DPD) content. Furthermore, the two different methods of spectral resolution result in widely different results, while only the method employing well-established spectroscopic routines for spectral resolution provided biologically relevant results, confirming our earlier studies relating the area of the underlying 1,660 cm(-1) with PYD content. The results of the present study describe a new peak that may be used to determine DPD content, confirm our earlier report relating spectroscopic parameters to PYD content, and highlight the importance of the selected spectral resolution methodology.

  7. Volatile gas concentrations in turkey houses estimated by Fourier Transform Infrared Spectroscopy (FTIR).

    PubMed

    Witkowska, D

    2013-06-01

    1. The aim of the present study was to estimate gas concentrations in commercial turkey houses by Fourier Transform Infrared Spectroscopy (FTIR). 2. The experiment was conducted in 5 buildings of a commercial turkey farm. The measurements of gases were carried out every 3 weeks of the growth cycle. 3. The results demonstrate that ammonia and carbon dioxide are the prevalent gases released during the entire production cycle in turkey houses. The mean concentrations of the above compounds ranged between 4-31 ppm and 220-2058 ppm, respectively. Thiols, nitriles, amines, aldehydes, hydrocarbons and other organic and inorganic compounds also occurred in turkey houses, but they were emitted periodically and their mean concentrations were significantly lower in comparison with CO2 and NH3. 4. Lower ventilation ratio and higher moisture of excreta in the first half of the growth period accelerated the release of some gases, whereas gradual faeces and urine accumulation contributed to an increase in the concentration of selected organic compounds. 5. A portable FTIR analyser is a useful device for measuring gas concentrations in commercial turkey farms, and it supports determinations of tolerable emission limits in turkey production.

  8. 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).

  9. Fourier transform infrared spectroscopy and Raman spectroscopy as tools for identification of steryl ferulates.

    PubMed

    Mandak, Eszter; Zhu, Dan; Godany, Tamas A; Nyström, Laura

    2013-03-13

    Steryl ferulates are a mixture of minor bioactive compounds, possessing well-established health benefits. However, individual steryl ferulate species show structural differences, which seem to substantially influence their health-promoting potential. In this study, we tested Fourier transform infrared (FTIR) spectroscopy and Raman spectroscopy, as potential tools in the identification of steryl ferulates. On the basis of our spectral data obtained from various individual steryl ferulates and steryl ferulate mixtures extracted from rice (γ-oryzanol), corn bran, and wheat bran, we provide comprehensive peak assignment tables for both FTIR and Raman. With the help of FTIR spectroscopy, structural differences between individual steryl ferulates were possible to identify, such as the presence of the cyclopropane ring and additional differences in the side chain of the sterane skeleton. Data obtained with Raman spectroscopy provided us with a control for FTIR peak assignment and also with some additional information on the samples. However, detecting structural differences between steryl ferulates was not possible with this method. We consider that FTIR spectroscopy alone or combined with Raman provides detailed data on the structures of steryl ferulates. Moreover, thorough peak assignment tables presented in this study could prove to be helpful tools when identifying steryl ferulates, especially as a group, in future studies.

  10. Applications of Micro-Fourier Transform Infrared Spectroscopy (FTIR) in the Geological Sciences--A Review.

    PubMed

    Chen, Yanyan; Zou, Caineng; Mastalerz, Maria; Hu, Suyun; Gasaway, Carley; Tao, Xiaowan

    2015-12-18

    Fourier transform infrared spectroscopy (FTIR) can provide crucial information on the molecular structure of organic and inorganic components and has been used extensively for chemical characterization of geological samples in the past few decades. In this paper, recent applications of FTIR in the geological sciences are reviewed. Particularly, its use in the characterization of geochemistry and thermal maturation of organic matter in coal and shale is addressed. These investigations demonstrate that the employment of high-resolution micro-FTIR imaging enables visualization and mapping of the distributions of organic matter and minerals on a micrometer scale in geological samples, and promotes an advanced understanding of heterogeneity of organic rich coal and shale. Additionally, micro-FTIR is particularly suitable for in situ, non-destructive characterization of minute microfossils, small fluid and melt inclusions within crystals, and volatiles in glasses and minerals. This technique can also assist in the chemotaxonomic classification of macrofossils such as plant fossils. These features, barely accessible with other analytical techniques, may provide fundamental information on paleoclimate, depositional environment, and the evolution of geological (e.g., volcanic and magmatic) systems.

  11. Analysis of carbonyl value of frying oil by fourier transform infrared spectroscopy.

    PubMed

    Zhang, Han; Ma, Jinkui; Miao, Yelian; Tuchiya, Tomohiro; Chen, Jie Yu

    2015-01-01

    A rapid method for determining the carbonyl value of frying oils has been developed using Fourier-transform infrared (FTIR) spectroscopy and chemometrics. One hundred and fifty-six frying oils with different carbonyl values were collected from an actual potato frying process. FTIR spectra in the range of 4000-650 cm(-1) were scanned with a FTIR spectroscopy apparatus using the attenuated total reflectance (ATR) method. A good calibration model was obtained using the partial least-squares (PLS) regression method with full cross validation for predicting the carbonyl value of frying oils. For the model, the coefficients of determination (R(2)), standard errors of cross validation (SECV) and standard errors of prediction (SEP) were 0.99, 1.87 μmol g(-1) and 1.93 μmol g(-1), respectively. Moreover, standard deviation ratios of reference data in the validation sample set to the SEP were higher than 3. This study shows that the carbonyl value of frying oils can be successfully determined to a high accuracy using FTIR spectroscopy combined with PLS regression.

  12. Membrane lipid phase transitions and phase organization studied by Fourier transform infrared spectroscopy.

    PubMed

    Lewis, Ruthven N A H; McElhaney, Ronald N

    2013-10-01

    Fourier transform infrared (FTIR) spectroscopy is a powerful yet relatively inexpensive and convenient technique for studying the structure and organization of membrane lipids in their various polymorphic phases. This spectroscopic technique yields information about the conformation and dynamics of all regions of the lipid molecule simultaneously without the necessity of introducing extrinsic probes. In this review, we summarize some relatively recent FTIR spectroscopic studies of the structure and organization primarily of fully hydrated phospholipids in their biologically relevant lamellar crystalline, gel and liquid-crystalline phases, and show that interconversions between these bilayer phases can be accurately monitored by this technique. We also briefly discuss how the structure and organization of potentially biologically relevant nonlamellar micellar or reversed hexagonal lipid phases can be studied and how phase transitions between lamellar and nonlamellar phases, or between various nonlamellar phases, can be followed as well. In addition, we discuss the potential for FTIR spectroscopy to yield fairly high resolution structural information about phospholipid packing in lamellar crystalline or gel phases. Finally, we show that many, but not all of these FTIR approaches can also yield valuable information about lipid-protein interactions in membrane protein- or peptide-containing lipid membrane bilayer model or even in biological membranes. This article is part of a Special Issue entitled: FTIR in membrane proteins and peptide studies.

  13. Headspace Fourier transform infrared spectroscopy for the differentiation of Pandanus species.

    PubMed

    Aganda, Kim Christopher C; Nonato, Maribel G; Sevilla, Fortunato; Santiago, Karen S

    2017-03-01

    Headspace Fourier Transform Infrared Spectroscopy (HS-FTIR) in tandem with chemometrics was applied to differentiate several species of the genus Pandanus. The headspace was generated from each Pandanus sample after incubation in a tightly sealed sample chamber. The resulting FTIR spectra of the headspace samples were found to be almost similar, but the application of principal component analysis (PCA) effectively differentiated the species. The unique spectral features for some samples were highlighted in the second-derivative FTIR spectra. A higher variance was exhibited in the PCA bi-plot of the 2nd derivative spectral data. The principal components differentiated not only the species, but also the cultivars or varieties, which formed distinct but proximate clusters. The manner of clustering obtained in this study resembled the behavior reported in a Random Amplified Polymorphic DNA analysis conducted on the Pandanus samples. The results demonstrate the potential of headspace FTIR spectroscopy as a simple, rapid, non-destructive, and relatively inexpensive method to discriminate between plant species and varieties.

  14. High-resolution subtyping of Staphylococcus aureus strains by means of Fourier-transform infrared spectroscopy.

    PubMed

    Johler, Sophia; Stephan, Roger; Althaus, Denise; Ehling-Schulz, Monika; Grunert, Tom

    2016-05-01

    Staphylococcus aureus causes a variety of serious illnesses in humans and animals. Subtyping of S. aureus isolates plays a crucial role in epidemiological investigations. Metabolic fingerprinting by Fourier-transform infrared (FTIR) spectroscopy is commonly used to identify microbes at species as well as subspecies level. In this study, we aimed to assess the suitability of FTIR spectroscopy as a tool for S. aureus subtyping. To this end, we compared the subtyping performance of FTIR spectroscopy to other subtyping methods such as pulsed field gel electrophoresis (PFGE) and spa typing in a blinded experimental setup and investigated the ability of FTIR spectroscopy for identifying S. aureus clonal complexes (CC). A total of 70 S. aureus strains from human, animal, and food sources were selected, for which clonal complexes and a unique virulence and resistance gene pattern had been determined by DNA microarray analysis. FTIR spectral analysis resulted in high discriminatory power similar as obtained by spa typing and PFGE. High directional concordance was found between FTIR spectroscopy based subtypes and capsular polysaccharide expression detected by FTIR spectroscopy and the cap specific locus, reflecting strain specific expression of capsular polysaccharides and/or other surface glycopolymers, such as wall teichoic acid, peptidoglycane, and lipoteichoic acid. Supervised chemometrics showed only limited possibilities for differentiation of S. aureus CC by FTIR spectroscopy with the exception of CC45 and CC705. In conclusion, FTIR spectroscopy represents a valuable tool for S. aureus subtyping, which complements current molecular and proteomic strain typing.

  15. 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

  16. 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.

  17. Analysis of pork adulteration in beef meatball using Fourier transform infrared (FTIR) spectroscopy.

    PubMed

    Rohman, A; Sismindari; Erwanto, Y; Che Man, Yaakob B

    2011-05-01

    Meatball is one of the favorite foods in Indonesia. The adulteration of pork in beef meatball is frequently occurring. This study was aimed to develop a fast and non destructive technique for the detection and quantification of pork in beef meatball using Fourier transform infrared (FTIR) spectroscopy and partial least square (PLS) calibration. The spectral bands associated with pork fat (PF), beef fat (BF), and their mixtures in meatball formulation were scanned, interpreted, and identified by relating them to those spectroscopically representative to pure PF and BF. For quantitative analysis, PLS regression was used to develop a calibration model at the selected fingerprint regions of 1200-1000 cm(-1). The equation obtained for the relationship between actual PF value and FTIR predicted values in PLS calibration model was y = 0.999x + 0.004, with coefficient of determination (R(2)) and root mean square error of calibration are 0.999 and 0.442, respectively. The PLS calibration model was subsequently used for the prediction of independent samples using laboratory made meatball samples containing the mixtures of BF and PF. Using 4 principal components, root mean square error of prediction is 0.742. The results showed that FTIR spectroscopy can be used for the detection and quantification of pork in beef meatball formulation for Halal verification purposes.

  18. 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).

  19. Fourier transform infrared spectroscopy and theoretical study of dimethylamine dimer in the gas phase.

    PubMed

    Du, Lin; Kjaergaard, Henrik G

    2011-11-10

    Dimethylamine (DMA) has been studied by gas-phase Fourier transform infrared (FTIR) spectroscopy. We have identified a spectral transition that is assigned to the DMA dimer. The IR spectra of the dimer in the gas phase are obtained by spectral subtraction of spectra recorded at different pressures. The enthalpy of hydrogen bond formation was obtained for the DMA dimer by temperature-dependence measurements. We complement the experimental results with ab initio and anharmonic local mode model calculations of monomer and dimer. Compared to the monomer, our calculations show that in the dimer the N-H bond is elongated, and the NH-stretching fundamental shifts to a lower wavenumber. More importantly, the weak NH-stretching fundamental transition has a pronounced intensity increase upon complexation. However, the first NH-stretching overtone transition is not favored by the same intensity enhancement, and we do not observe the first NH-stretching overtone of the dimer. On the basis of the measured and calculated intensity of the NH-stretching transition of the dimer, the equilibrium constant for dimerization at room temperature was determined.

  20. Fourier transform infrared spectroscopy (FTIR) analysis of paddy straw pulp treated using deep eutectic solvent

    NASA Astrophysics Data System (ADS)

    Lun, Lim Wei; Gunny, Ahmad Anas Nagoor; Kasim, Farizul Hafiz; Arbain, Dachyar

    2017-04-01

    This study focus on Fourier Transform Infrared Spectroscopy (FTIR) analysis of paddy straw pulp treated using deep eutectic solvent (DES). DES was synthesized using potassium carbonate and glycerol at different molar ratio under normal atmospheric pressure. Pretreatment of lignocellulosic biomass was carried out at temperature of 120°C for 60 minutes under mass ratio of paddy straw to DES 1:9. The chemical structures of the untreated paddy straw and paddy straw pulp treated with different molar ratio of DES were analyzed using FTIR. The characterization result from FT-IR spectra indicated that the potassium carbonate-glycerol DES deconstructed the structures of paddy straw by removing lignin and hemicellulose during the pulping process. The peak intensity that occurs at region between 900 cm-1 and 1500 cm-1 shows that the presence of elevated level of cellulose after lignocellulosic pulping. From FT-IR analysis, DES could not remove the functional group of lignin and hemicellulose completely but yet expose the structure of cellulose.

  1. Pulse-to-pulse normalization of time-resolved Fourier transform emission experiments in the near infrared

    SciTech Connect

    Lindner, J.; Lundberg, J.K.; Williams, R.M.; Leone, S.R.

    1995-04-01

    The signal-to-noise ratio in a time-resolved Fourier transform (FT) infrared emission experiment is improved by pulse-to-pulse normalization. The signal from the FT spectrometer is normalized by the total infrared fluorescence produced on each laser pulse. A factor of 20 enhancement in signal-to-noise ratio is demonstrated with normalization when the fluctuation of the laser pulse energy is the dominant noise source. Applications are discussed pertaining to cases where other noise sources such as detector and amplifier noise cannot be neglected and when information from the time evolution of the spectrum is required.

  2. X-Ray diffraction and Fourier transformation infrared spectroscopy studies of copper (II) thiourea chloro and sulphate complexes

    NASA Astrophysics Data System (ADS)

    Mishra, Ashutosh; Dwivedi, Jagrati; Shukla, Kritika; Malviya, Pramod

    2014-09-01

    Copper (II) thiourea complexes were synthesized by chemical route method. To analyze the samples, X-Ray diffraction and Fourier transformation infrared spectroscopy method have been used. XRD analysis shows that sample is crystalline in nature and having particle size in the range of nanometres. FTIR spectroscopy shows the organic and inorganic compounds present in the sample. The X-ray diffraction pattern (XRD) using Bruker D-8 advance instrument and Infrared spectra of the complexes were obtained by KBr disc technique by using VERTEX 70 (Bruker).

  3. An infrared spectroscopic tool for process monitoring: sugar contents during the production of a depilatory formulation.

    PubMed

    Kuligowski, Julia; Cascant, Mercedes; Garrigues, Salvador; de la Guardia, Miguel

    2012-09-15

    A fast, reliable and economical methodology has been developed to control the production process of sugar-based depilatories. The method is based on the use of attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy in combination with multivariate data analysis. A very simple sample preparation process involving the dissolution of samples in water was applied. Employing a multivariate calibration model established from data of 15 well characterized samples, prediction errors equal or below 3.04 mg mL(-1) for the quantitative determination of fructose, glucose, sucrose, maltose and maltotriose were obtained. Results found in this preliminary study indicate a great potential for the development of at-line ATR-FTIR-PLS methods based on a careful selection of variables from IR spectra, delivering fast and reliable results. As a reference method, a liquid chromatography (LC)-IR method was adapted for sample characterization. Copyright © 2012 Elsevier B.V. All rights reserved.

  4. Quality assessment of chicken eggshell cuticle by infrared spectroscopy and staining techniques: a comparative study.

    PubMed

    Dominguez-Gasca, N; Muñoz, A; Rodriguez-Navarro, A B

    2017-07-20

    1. The cuticle is a very thin organic layer that coats the eggshell surface and plugs the eggshell pores preventing bacterial penetration. It also reduces eggshell permeability which is important to maintain internal quality of the egg. Thus, the eggshell cuticle quality is crucial to ensure the food safety and quality of eggs. 2. A new methodology to assess eggshell cuticle quality, based on attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR), is compared with a more traditional method based on cuticle staining techniques. 3. Both techniques are useful to determine the amount of cuticle; however, the ATR-FTIR technique is independent of egg colour, more sensitive and provides complete information about the cuticle and its composition. Additionally, it provides information about eggshell permeability. 4. The methodology for cuticle quality assessment described in this work can be very useful for genetic selection programmes aimed to improve the safety and quality of eggs.

  5. 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.

  6. Chemical profiling and adulteration screening of Aquilariae Lignum Resinatum by Fourier transform infrared (FT-IR) spectroscopy and two-dimensional correlation infrared (2D-IR) spectroscopy

    NASA Astrophysics Data System (ADS)

    Qu, Lei; Chen, Jian-bo; Zhang, Gui-Jun; Sun, Su-qin; Zheng, Jing

    2017-03-01

    As a kind of expensive perfume and valuable herb, Aquilariae Lignum Resinatum (ALR) is often adulterated for economic motivations. In this research, Fourier transform infrared (FT-IR) spectroscopy is employed to establish a simple and quick method for the adulteration screening of ALR. First, the principal chemical constituents of ALR are characterized by FT-IR spectroscopy at room temperature and two-dimensional correlation infrared (2D-IR) spectroscopy with thermal perturbation. Besides the common cellulose and lignin compounds, a certain amount of resin is the characteristic constituent of ALR. Synchronous and asynchronous 2D-IR spectra indicate that the resin (an unstable secondary metabolite) is more sensitive than cellulose and lignin (stable structural constituents) to the thermal perturbation. Using a certified ALR sample as the reference, the infrared spectral correlation threshold is determined by 30 authentic samples and 6 adulterated samples. The spectral correlation coefficient of an authentic ALR sample to the standard reference should be not less than 0.9886 (p = 0.01). Three commercial adulterated ALR samples are identified by the correlation threshold. Further interpretation of the infrared spectra of the adulterated samples indicates the common adulterating methods - counterfeiting with other kind of wood, adding ingredient such as sand to increase the weight, and adding the cheap resin such as rosin to increase the content of resin compounds. Results of this research prove that FT-IR spectroscopy can be used as a simple and accurate quality control method of ALR.

  7. 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.

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

    NASA Astrophysics Data System (ADS)

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

    2016-01-01

    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.

  9. Effect of wavelet transform techniques upon the estimation of sugar content in apple with near-infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Ying, Yibin B.; Liu, Yande; Fu, Xiaping; Lu, Huishan

    2004-11-01

    Wavelet transform (WT) has proven a powerful and efficient tool for dealing with chemical data due to its characteristic of dual localization and has been widely used in analytical chemistry. This paper aims at serving three purposes: First, it gives a review of the applications of the wavelet transform in infrared spectroscopy; Second, it gives a quick summary of aspects and properties of wavelets and wavelet transforms which are needed in order to understand how to (pre-) process data from spectrometry with wavelet methods; Third, it shows on a typical example (apple NIR spectra) how wavelet transforms can be used in order to extract quantitative information. The sugar content of intact apple was measured by NIRS and analyzed by wavelet transform, which is a new development in signal treatment method in recent years. The results show that the spectra treated with wavelet transform indicate more effectively the relationship with sugar content in intact apple. Compared with original spectra, wavelet transform of three-size has the most marked relation with sugar content. The predicting precision of five-element regression is the best and the scale 3 is the best for its 0.904 correlation efficient of determination and the 0.777 in standard error of prediction which is less than that of primitive spectra. Therefore, the conclusion of improved predicting precision for quantitative detection of sugar content in intact apple with wavelet transform can be drawn.

  10. Chemical morphology of Areca nut characterized directly by Fourier transform near-infrared and mid-infrared microspectroscopic imaging in reflection modes.

    PubMed

    Chen, Jian-Bo; Sun, Su-Qin; Zhou, Qun

    2016-12-01

    Fourier transform near-infrared (NIR) and mid-infrared (MIR) imaging techniques are essential tools to characterize the chemical morphology of plant. The transmission imaging mode is mostly used to obtain easy-to-interpret spectra with high signal-to-noise ratio. However, the native chemical compositions and physical structures of plant samples may be altered when they are microtomed for the transmission tests. For the direct characterization of thick plant samples, the combination of the reflection NIR imaging and the attenuated total reflection (ATR) MIR imaging is proposed in this research. First, the reflection NIR imaging method can explore the whole sample quickly to find out typical regions in small sizes. Next, each small typical region can be measured by the ATR-MIR imaging method to reveal the molecular structures and spatial distributions of compounds of interest. As an example, the chemical morphology of Areca nut section is characterized directly by the above approach.

  11. Using Fourier transform infrared spectroscopy to evaluate biological effects induced by photodynamic therapy.

    PubMed

    Lima, Cassio A; Goulart, Viviane P; Correa, Luciana; Zezell, Denise M

    2016-07-01

    Vibrational spectroscopic methods associated with multivariate statistical techniques have been succeeded in discriminating skin lesions from normal tissues. However, there is no study exploring the potential of these techniques to assess the alterations promoted by photodynamic effect in tissue. The present study aims to demonstrate the ability of Fourier Transform Infrared (FTIR) spectroscopy on Attenuated total reflection (ATR) sampling mode associated with principal component-linear discriminant analysis (PC-LDA) to evaluate the biochemical changes caused by photodynamic therapy (PDT) in skin neoplastic tissue. Cutaneous neoplastic lesions, precursors of squamous cell carcinoma (SCC), were chemically induced in Swiss mice and submitted to a single session of 5-aminolevulinic acid (ALA)-mediated PDT. Tissue sections with 5 μm thickness were obtained from formalin-fixed paraffin-embedded (FFPE) and processed prior to the histopathological analysis and spectroscopic measurements. Spectra were collected in mid-infrared region using a FTIR spectrometer on ATR sampling mode. Principal Component-Linear Discriminant Analysis (PC-LDA) was applied on preprocessed second derivatives spectra. Biochemical changes were assessed using PCA-loadings and accuracy of classification was obtained from PC-LDA . Sub-bands of Amide I (1,624 and 1,650 cm(-1) ) and Amide II (1,517 cm(-1) ) indicated a protein overexpression in non-treated and post-PDT neoplastic tissue compared with healthy skin, as well as a decrease in collagen fibers (1,204, 1,236, 1,282, and 1,338 cm(-1) ) and glycogen (1,028, 1,082, and 1,151 cm(-1) ) content. Photosensitized neoplastic tissue revealed shifted peak position and decreased β-sheet secondary structure of proteins (1,624 cm(-1) ) amount in comparison to non-treated neoplastic lesions. PC-LDA score plots discriminated non-treated neoplastic skin spectra from post-PDT cutaneous lesions with accuracy of 92.8%, whereas non-treated neoplastic

  12. [Tracking analysis of three extraction processes of Arenaria Polytrichoides by Fourier transform infrared spectrocopy].

    PubMed

    Ma, Jing; Wu, Xian-Xue; Tai, Xi; Xu, Liu-Xian; Zhu, Jin-Lan; Qin, Yao; Zhou, Qun; Sun, Su-Qin

    2014-10-01

    In order to develop a process analysis method to guide extraction process of Arenaria polytrichoides (AP) based on tracking analysis by Fourier transform infrared (FTIR), IR spectra of petroleum ether extracts (PE-E), ethyl acetate extracts (EtOAc-E), n-butanol extracts (n-BuOH-E) and water extracts (H2O-E) of AP from three extraction methods were recorded. The FTIR and corresponding second derivative infrared (SDIR) spectra were analyzed comparatively from two aspects, namely, different extracts from a same extraction process and the same extracts from different methods. The spectral analysis results show that different extracts obtained from a same extraction process have distinctly different spectral absorbance character. Although the IR spectral absorption characteristics of the same extracts from different methods are rather similar in holistic, some explicit spectral differences still could be found among each other. In extraction process one (M1), main flavonoids and their glycosides of AP migrated to EtOAc-E and the rest part of them shift to n-BuOH-E according to FTIR peaks such as 1,603 and 1,123 cm(-1). However, the circumstances in method two (M2) and method three (M3) were just the reverse. Moreover, a few flavonoid glycosides got into H2O-E. The relative content of all kinds of aglycones and higher saturated alkyl are much higher in EtOAc-E of M2 than that of M1 and M3 according to the relative absorption intensive of peak at 2,850 cm(-1). Similarly, n-BuOH-E of M3 has relative rich contents of glycosides: and polysaccharides than those of M1 and M2 by peaks, such as 1,066 and 2,927 cm(-1). These results demonstrate that the migration rules of AP components are not always same in different extrac- tion process. The substance migration information during the extraction process could be recorded and disclosed in an intuitive way by FTIR tracking analysis of corresponding extracts. Consequently, FTIR tracking analysis is a fast, efficient, low-carbon and

  13. Estimation of feed crude protein concentration and rumen degradability by Fourier-transform infrared spectroscopy.

    PubMed

    Belanche, A; Weisbjerg, M R; Allison, G G; Newbold, C J; Moorby, J M

    2013-01-01

    Currently, rapid methods are needed for feed analysis. This study examined the potential of Fourier-transform infrared (FTIR) spectroscopy to predict the nutritional value of a wide range of feeds for ruminants, as an alternative to the in situ technique. Moreover, we investigated whether universal equations could be developed that would allow the low-cost determination of crude protein (CP) concentrations and their kinetics of degradation into the rumen. Protein nutritional values of 663 samples comprising 80 different feed types were determined in terms of concentrations of CP, water-soluble CP (CP(WS)), total-tract mobile bag CP digestibility (CP(TTD)), and in situ CP degradability, including the rumen soluble fraction (CP(A)), the degradable but not soluble fraction (CP(B)), rate of CP(B) degradation (CP(C)), effective degradability (CP(ED)), and potential degradability (CPPD). Infrared spectra of dry samples were collected by attenuated total reflectance from 4000 to 600 cm(-1). Models were developed by partial least squares (PLS) regression in a randomly selected subset of samples, and the precision of the equations was confirmed by using an external validation set. Analysis by FTIR spectroscopy was sufficiently sensitive to allow the accurate prediction of sample CP concentration (R(2)=0.92) and to classify feeds according to their CPWS concentrations using universal models (R(2)=0.78) that included all sample types. Moreover, substantial improvements in predictions were observed when samples were subdivided in groups. Models for forages led to accurate predictions of CP(WS) and fractions CP(A) and CP(B) (R(2)>0.83), whereas models for CP(TTD) and CP(ED) could be used for screening purposes (R(2)>0.67). This study showed that models for protein-rich concentrates alone could also be used for screening according to the feed concentrations of CP(WS), CP(TTD), CP(ED), CP(A), and CP(B), but models for energy-rich concentrates gave relatively poor predictions. The

  14. Discrimination of Astyanax altiparanae (Characiformes, Characidae) populations by applying Fourier transform-infrared photoacoustic spectroscopy in the fish scales

    NASA Astrophysics Data System (ADS)

    de Almeida, F. S.; Santana, C. A.; Lima, D. M. V.; Andrade, L. H. C.; Súarez, Y. R.; Lima, S. M.

    2016-05-01

    Astyanax altiparanae fish species is considered very generalist and opportunist, occupying different types and sizes of environments. This characteristic turns it very appropriate as bioindicator or biomarked. Therefore, in this work, A. altiparanae fish species was used to identify populations by using the Fourier transform infrared spectroscopy directly in its scales. The discriminant analysis applied in the infrared spectra demonstrated a significant differentiation among the analyzed populations, with the first and second canonical roots explain together 100% of the data variation. The obtained results were correlated with environmental descriptors and diet of fishes, and a better agreement was obtained when spectroscopic data were compared with the composition of food present in the fish stomachs. However, this study indicates that the combination of infrared absorption spectroscopy with discriminant analysis is a very appropriate methodology to be used in fish scales as bioindicator for intraspecific study.

  15. On-line preferential solvation studies of polymers by coupled chromatographic-Fourier transform infrared spectroscopic flow-cell technique.

    PubMed

    Malanin, M; Eichhorn, K-J; Lederer, A; Treppe, P; Adam, G; Fischer, D; Voigt, D

    2009-12-18

    Qualitative and quantitative comparison between liquid chromatography (LC) and LC coupled with Fourier transform infrared spectroscopy (LC-FTIR) to evaluate preferential solvation phenomenon of polymers in a mixed solvent has been performed. These studies show that LC-FTIR technique leads to detailed structural information without the requirement for determination of additional parameters for quantitative analysis except calibration. Appropriate experimental conditions for preferential solvation study have been established by variation of polymer concentration, molar mass and eluent content.

  16. Fourier transform infrared analysis of ceramic powders: Quantitative determination of alpha, beta, and amorphous phases of silicon nitride

    SciTech Connect

    Trout, T.K.; Bellama, J.M.; Brinckman, F.E.; Faltynek, R.A.

    1989-03-01

    Fourier transform infrared spectroscopy (FT-IR) forms the basis for determining the morphological composition of mixtures containing alpha, beta, and amorphous phases of silicon nitride. The analytical technique, involving multiple linear regression treatment of Kubelka-Munk absorbance values from diffuse reflectance measurements, yields specific percent composition data for the amorphous phase as well as the crystalline phases in ternary mixtures of 0--1% by weight Si/sub 3/N/sub 4/ in potassium bromide.

  17. Characterization of different compost extracts using Fourier-transform infrared spectroscopy (FTIR) and thermal analysis.

    PubMed

    Carballo, Teresa; Gil, Ma Victoria; Gómez, Xiomar; González-Andrés, Fernando; Morán, Antonio

    2008-11-01

    Compost extract or "compost tea" is a liquid extract of compost obtained by mixing compost and water for a defined period of time. Compost tea contains nutrients and a range of different organisms and is applied to the soil or directly to plants with the principal aim of suppressing certain plant diseases. In addition, the application of compost tea supplies nutrients and organic matter to the soil. Thermal analysis and Fourier transform infrared spectroscopy (FTIR) are two widely applied analytical techniques for establishing the stability of compost, and although numerous studies have evaluated the capacity of compost tea to suppress plant diseases, there are no studies employing these techniques to characterize compost-tea. For the present study, 12 compost extracts were produced under varying conditions in a purpose-built reactor. Two different composts, an stable compost produced from manure and an unstable compost produced from municipal solid waste, respectively, two aeration systems (aerated and non-aerated extracts) and three temperatures (10, 20 and 30 degrees C) were used in these experiments. The extracts were freeze-dried and subsequently analysed, together with the two composts, by means of FTIR and thermal analysis. Extracts produced from high stability compost, independently of the conditions of aeration and temperature, showed very similar results. In contrast, differences among extracts produced from the unstable compost were more noticeable. However, the different conditions of aeration and temperature during the production of the extracts only explained partially these differences, since the transformations undergone by compost over the 3 months that the experiments lasted were also reflected in the composition of the extracts. In spite of everything, extraction process favoured the degradation of easily oxidizable organic matter, which was more abundant in unstable compost. This degradation was more intense for non-aerated processes, probably

  18. Determination of aluminium induced metabolic changes in mice liver: A Fourier transform infrared spectroscopy study

    NASA Astrophysics Data System (ADS)

    Sivakumar, S.; Sivasubramanian, J.; Khatiwada, Chandra Prasad; Manivannan, J.; Raja, B.

    2013-06-01

    In this study, we made a new approach to evaluate aluminium induced metabolic changes in liver tissue of mice using Fourier transform infrared spectroscopy analysis taking one step further in correlation with strong biochemical evidence. This finding reveals the alterations on the major biochemical constituents, such as lipids, proteins, nucleic acids and glycogen of the liver tissues of mice. The peak area value of amide A significantly decrease from 288.278 ± 3.121 to 189.872 ± 2.012 between control and aluminium treated liver tissue respectively. Amide I and amide II peak area value also decrease from 40.749 ± 2.052 to 21.170 ± 1.311 and 13.167 ± 1.441 to 8.953 ± 0.548 in aluminium treated liver tissue respectively. This result suggests an alteration in the protein profile. The absence of olefinicdbnd CH stretching band and Cdbnd O stretching of triglycerides in aluminium treated liver suggests an altered lipid levels due to aluminium exposure. Significant shift in the peak position of glycogen may be the interruption of aluminium in the calcium metabolism and the reduced level of calcium. The overall findings exhibit that the liver metabolic program is altered through increasing the structural modification in proteins, triglycerides and quantitative alteration in proteins, lipids, and glycogen. All the above mentioned modifications were protected in desferrioxamine treated mice. Histopathological results also revealed impairment of aluminium induced alterations in liver tissue. The results of the FTIR study were found to be in agreement with biochemical studies and which demonstrate FTIR can be used successfully to indicate the molecular level changes.

  19. Fast quality control of Herba Epimedii by using Fourier transform infrared spectroscopy

    NASA Astrophysics Data System (ADS)

    Pei, Li-Kuan; Sun, Su-Qin; Guo, Bao-Lin; Huang, Wen-Hua; Xiao, Pei-Gen

    2008-07-01

    Herba Epimedii is a well-known traditional Chinese medicine (TCM) having the effect of nourishing the kidney and strengthening the 'Yang'. Its primary effective constituents are considered to be the 8-prenyl flavonols, which can be assorted into 4'-methoxyl-prenylflavonols (MPFs) and 4'-hydroxyl-prenylflavonols (HPFs), according to the group (methoxyl or hydroxyl) located at 4' in their structures. The Fourier transform infrared spectroscopy (FT-IR) has been widely used in the researches of TCMs. In the present study, the FT-IR was attempted to be applied in the quality control of Herba Epimedii. We compared the IR spectra of 17 pure flavonoids, of which eight were derived from Herba Epimedii, and found a characteristic absorption peak at 1259 ± 1 cm -1, corresponding to the MPFs, the major 8-prenyl flavonols in the aerial parts of the Epimedium species. This peak could also be found in the IR spectra of both the herbal samples and their 70% ethanol extracts. Moreover, the intensity of this peak was in the direct correlation with the total content of MPFs. The correlation values, representing the semblance of two spectra, of the IR spectrum of herbal sample and icariin, in the range of 1280-1200 cm -1, had been established to be a good index for the quality control of the herbs. Accordingly, a correlation value of not less than 0.50 could be used as the essential screening criteria for the herbs. The FT-IR could be used for the fast and effective quality control of Herba Epimedii.

  20. DNA binding to crystalline silica characterized by Fourier-transform infrared spectroscopy.

    PubMed Central

    Mao, Y; Daniel, L N; Whittaker, N; Saffiotti, U

    1994-01-01

    The interaction of DNA with crystalline silica in buffered aqueous solutions at physiologic pH has been investigated by Fourier-transform infrared spectroscopy (FT-IR). In aqueous buffer, significant changes occur in the spectra of DNA and silica upon coincubation, suggesting that a DNA-silica complex forms as silica interacts with DNA. As compared to the spectrum of silica alone, the changes in the FT-IR spectrum of silica in the DNA-silica complex are consistent with an Si-O bond perturbation on the surface of the silica crystal. DNA remains in a B-form conformation in the DNA-silica complex. The most prominent changes in the DNA spectrum occur in the 1225 to 1000 cm-1 region. Upon binding, the PO2- asymmetric stretch at 1225 cm-1 is increased in intensity and slightly shifted to lower frequencies; the PO2- symmetric stretch at 1086 cm-1 is markedly increased in intensity and the band at 1053 cm-1, representing either the phosphodiester or the C-O stretch of DNA backbone, is significantly reduced in intensity. In D2O buffer, the DNA spectrum reveals a marked increase in intensity of the peak at 1086 cm-1 and a progressive decrease in intensity of the peak at 1053 cm-1 when DNA is exposed to increasing concentrations of silica. The carbonyl band at 1688 cm-1 diminishes and shifts to slightly lower frequencies with increasing concentrations of silica. The present study demonstrates that crystalline silica binds to the phosphate-sugar backbone of DNA.(ABSTRACT TRUNCATED AT 250 WORDS) PMID:7705292