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Cotton micronaire is an essential fiber quality attribute that characterizes both fiber maturity and fineness components. Micronaire and other attributes are measured on fiber lint routinely in laboratories under controlled environmental conditions following a well-established high-volume instrument protocol. In this study, the attenuated total reflection Fourier transform infrared spectroscopy, characterizing fundamental group vibrations in fiber cellulose from 4000 to 400 cm−1, and using an attenuated total reflection device, was explored for fiber micronaire assessment, especially for seed cotton locule fibers that were mingled with nonlint materials, and varied in fiber maturity within a naturally variable sample. Partial least squares multivariate regression models and the algorithmic infrared maturity approach were developed and then applied to predict micronaire values of validation samples and independent seed cotton samples for comparison. Unlike partial least squares models that showed worse in the coefficient of determination, bias, and percentage of samples within the 95% agreement range for independent samples than for validation samples, the algorithmic infrared maturity approach indicated a similarity in the coefficient of determination, bias, and percentage of samples within the 95% agreement range between the validation samples and independent samples. In particular, the algorithmic infrared maturity approach avoided the need to re-calibrate the model with new samples. Therefore, the development of a robust and effective Fourier transform infrared technique combined with the infrared maturity approach for rapid laboratory micronaire assessment and distribution demonstrated a great potential for its extension to the early micronaire testing in remote/breeding locations, and also to regular cotton fibers, processed cotton yarns and fabrics. [ABSTRACT FROM AUTHOR]

Information on boll distribution within a cotton plant is critical to evaluate the adaptation and response of cotton plants to environmental and biotic stress in cotton production. Cotton researchers have applied available conventional fiber measurements, such as the high volume instrument (HVI) and advanced fiber information system (AFIS), to map the location and the timing of boll development and distribution within plants and further to determine within-plant variability of cotton fiber properties. Both HVI and AFIS require numerous cotton bolls combined for the measurement. As an alternative approach, attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy was proposed to measure fiber maturity (MIR) and crystallinity (CIIR) of a sample as little as 0.5 mg lint. Extending fiber maturity and crystallinity measurement into a single boll for node-by-node mapping, FT-IR method might be advantageous due to less sampling amount compared with HVI and AFIS methods. Results showed that FT-IR technique enabled the evaluation of fiber MIR and CIIR at a boll level, which resulted in average MIR and CIIR values highly correlated with HVI micronaire (MIC) and AFIS maturity ratio (M). Hence, FT-IR technique possesses a good potential for a rapid and non-destructive node-by-node mapping of cotton boll maturity and crystallinity distribution. [ABSTRACT FROM AUTHOR]

The cell wall integrity (CWI) signaling pathway regulates yeast cell wall biosynthesis, cell division, and responses to external stress. The cell wall, comprised of a dense network of chitin, β-1,3- and β-1,6- glucans, and mannoproteins, is very thin, <100 nm. Alterations in cell wall composition may activate the CWI pathway. Saccharomyces cerevisiae, a model yeast, was used to study the role of individual wall components in altering the structure and biophysical properties of the yeast cell wall. Near-field Fourier transform infrared spectroscopy (nano-FT-IR) was used for the first direct, spectrochemical identification of cell wall composition in a background (wild-type) strain and two deletion mutants from the yeast knock-out collection: kre6 Δ and knr4 Δ. Killer toxin resistant 6 (Kre6) is an integral membrane protein required for biosynthesis of β-1,6-glucan, while Knr4 is a cell signaling protein involved in the control of cell wall biosynthesis, in particular, biosynthesis and deposition of chitin. Complementary spectral data were obtained with far-field (FF)-FT-IR, in transmission, and with attenuated total reflectance (ATR) spectromicroscopy with 3 – 10 μm wavelength-dependent spatial resolution. The FF-FT-IR spectra of cells and spectra of isolated cell wall components showed that components of the cell body dominated transmission spectra and were still evident in ATR spectra. In contrast, the nano-FT-IR at ∼25 nm spatial resolution could be used to characterize the yeast wall chemical structure. Our results show that the β-1,6-glucan content is decreased in kre6 Δ, while all glucan content is decreased in the knr4 Δ cell wall. The latter may be thinner than in wild type, since not only are mannan and chitin detectable by nano-FT-IR, but also lipid membranes and protein, indicative of cell interior. [ABSTRACT FROM AUTHOR]

Cotton fiber maturity has been reported as average maturity and maturity distribution in a sample, through measuring the fibers in the way of either an individual fiber cross-section or a longitude of several subsamples by cross-sectional image analysis (IA), advanced fiber information system (AFIS), and Cottonscope method. As a different approach, attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy was proposed to estimate fiber maturity (MIR) and maturity distribution at a bundle fiber level on the basis of three MIR (low-, mid-, and high) classifications. Although maturity distributions from IA, AFIS, or Cottonscope measurement are reported, they are not related with high-volume instrument (HVI) and AFIS qualities considerably. Novelty of this study examined the effect of individual three MIR indices and additional MIR differentials on HVI and AFIS qualities in commercial cotton fibers. There were statistically significant and moderate-to-strong correlations between the MIR indices and fiber maturity and fineness measurements, and also moderate correlations between the MIR indices and other fiber qualities (for example, HVI strength). In particular, there was a moderate correlation between MIR readings and one fiber length parameter [AFIS L(n)] or two short fiber content (SFC) properties [AFIS SFC(w) and AFIS SFC(n)]. Meanwhile, MIR differential (D3) was observed to be correlated with HVI strength significantly and strongly. The result indicated the capability of ATR FT-IR spectroscopy for monitoring fiber maturity distribution in commercial cotton fibers and further in understanding fiber quality measurement. [ABSTRACT FROM AUTHOR]

Juice counterfeiting not only affects product quality but also deceives consumers into buying low-quality goods at high prices. Here is explored the feasibility of combining attenuated total reflection–mid-infrared (ATR-MIR) spectroscopy and interval-based partial least squares (PLS) and full-spectrum PLS models for identifying the adulteration of apple juice. A sample set composed of 41 concentrations of diluted juice was prepared. The adulteration concentration was obtained based on the juice spectrum and the corresponding model. The changeable moving window PLS model was shown to provide the best performance and may be an alternative to traditional approaches for quality control of juice. [ABSTRACT FROM AUTHOR]

The molecular basis of bone structure and strength is mineralized collagen fibrils at the submicron scale (∼500 nm). Recent advances in optical photothermal infrared (O-PTIR) spectroscopy allow the investigation of bone composition with unprecedented submicron spatial resolution, which may provide new insights into factors contributing to underlying bone function. Here, we investigated (i) whether O-PTIR-derived spectral parameters correlated to standard attenuated total reflection (ATR) Fourier transform infrared spectroscopy spectral data and (ii) whether O-PTIR-derived spectral parameters, including heterogeneity of tissue, contribute to the prediction of proximal femoral bone stiffness. Analysis of serially demineralized bone powders showed a significant correlation (r = 0.96) between mineral content quantified using ATR and O-PTIR spectroscopy, indicating the validity of this technique in assessing bone mineralization. Using femoral neck sections, the principal component analysis showed that differences between O-PTIR and ATR spectra were primarily attributable to the phosphate ion (PO4) absorbance band, which was typically shifter toward higher wavenumbers in O-PTIR spectra. Additionally, significant correlations were found between hydrogen phosphate (HPO4) content (r = 0.75) and carbonate (CO3) content (r = 0.66) quantified using ATR and O-PTIR spectroscopy, strengthening the validity of this method to assess bone mineral composition. O-PTIR imaging of individual trabeculae at 500 nm pixel resolution illustrated differences in submicron composition in the femoral neck from bones with different stiffness. O-PTIR analysis showed a significant negative correlation (r = –0.71) between bone stiffness and mineral maturity, reflective of newly formed bone being an important contributor to bone function. Finally, partial least squares regression analysis showed that combining multiple O-PTIR parameters (HPO4 content and heterogeneity, collagen integrity, and CO3 content) could significantly predict proximal femoral stiffness (R 2 = 0.74, error = 9.7%) more accurately than using ATR parameters. Additionally, we describe new findings in the effects of bone tissue orientation in the O-PTIR spectra. Overall, this study highlights a new application of O-PTIR spectroscopy that may provide new insights into molecular-level factors underlying bone mechanical competence. Graphical Abstract This is a visual representation of the abstract. [ABSTRACT FROM AUTHOR]

The analytical performance of a compact infrared attenuated total reflection spectrometer using a pyroelectric detector array has been evaluated and compared to a conventional laboratory Fourier transform infrared system for applications in food analysis. Analytical characteristics including sensitivity, repeatability, linearity of the calibration functions, signal-to-noise ratio, and spectral resolution have been derived for both approaches. Representative analytes of relevance in food industries (i.e., organic solvents, fatty acids, and mycotoxins) have been used for the assessment of the performance of the device and to discuss the potential of this technology in food and feed analysis. Graphical Abstract This is a visual representation of the abstract. [ABSTRACT FROM AUTHOR]

Information on boll distribution within a cotton plant is critical to evaluate the adaptation and response of cotton plants to environmental and biotic stress in cotton production. Cotton researchers have applied available conventional fiber measurements, such as the high volume instrument (HVI) and advanced fiber information system (AFIS), to map the location and the timing of boll development and distribution within plants and further to determine within-plant variability of cotton fiber properties. Both HVI and AFIS require numerous cotton bolls combined for the measurement. As an alternative approach, attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy was proposed to measure fiber maturity (MIR) and crystallinity (CIIR) of a sample as little as 0.5 mg lint. Extending fiber maturity and crystallinity measurement into a single boll for node-by-node mapping, FT-IR method might be advantageous due to less sampling amount compared with HVI and AFIS methods. Results showed that FT-IR technique enabled the evaluation of fiber MIR and CIIR at a boll level, which resulted in average MIR and CIIR values highly correlated with HVI micronaire (MIC) and AFIS maturity ratio (M). Hence, FT-IR technique possesses a good potential for a rapid and non-destructive node-by-node mapping of cotton boll maturity and crystallinity distribution.

Herbal powder preparations (HPPs) are common forms of traditional medicine made by blending the powder of two or more ingredients. The first step to ensure the safety and efficacy of HPPs is to confirm the prescribed ingredients and screen the abnormal ingredients. With the help of attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR) imaging or mapping, the particles of different ingredients in an HPP sample can be measured individually. In this way, the overlapped absorption signals of different ingredients in the ATR FT-IR spectrum of the bulk sample can be isolated in the ATR FT-IR spectra of the microscopic particles, which leads to the substantial increase of the specificity and sensitivity of the infrared spectral identification method. The characteristic particles of each ingredient can be identified by the objective comparison of the microscopic ATR FT-IR spectra against the reference spectra based on the correlation coefficients. Since the ATR FT-IR imaging or mapping tests of HPPs are free of the separation preprocess, multiple organic and inorganic ingredients are able to be recognized by a single identification procedure simultaneously rather than by different separation and identification procedures. As an example, the ATR FT-IR mapping method was used in this research to successfully identify three prescribed ingredients and two abnormal ingredients in oral ulcer pulvis, which is a classic HPP for oral ulcer in traditional Chinese medicine. The results show the feasibility of the ATR FT-IR microspectroscopic identification method for the objective and simultaneous identification of the prescribed and abnormal ingredients of HPPs. [ABSTRACT FROM AUTHOR]

Cotton fiber maturity has been determined by cross-sectional image analysis (IA), advanced fiber information system (AFIS), and Cottonscope methods on cotton lint. These methods have reported the results as average maturity and maturity distribution in a sample, through measuring the fibers in the ways of either individual fiber cross-section or longitude of several sub-samples. Previous studies have shown good agreement in maturity for well-prepared samples among these methods, although AFIS is observed to be less sensitive. As a different approach, attenuated total reflection Fourier transform infrared (ATR FT-IR) spectroscopy was proposed to measure fiber maturity (M IR) at bundle fiber level. Extending fiber maturity measurement into seed cotton, the FT-IR method might be an option considering such factors as essential cotton seed and visible trash removal, measuring system availability and speed, and also sub-sampling representation in a naturally variable sample. A comparison of fiber M IR average in seed cottons with AFIS maturity ratio (M AFIS) in ginned cotton fibers exhibited a general trend of increasing M AFIS with M IR. On the basis of M IR value, 3- M IR (low-, mid-, and high-) fiber classification analysis implied the distinctions within seed cottons having close M IR average, and among the same cultivar grown at different conditions. Additionally, cultivars with a similar maturity distribution varied in fiber crystallinity (CI IR) distribution, and vice versa. [ABSTRACT FROM AUTHOR]

Microorganisms are one of the main factors in the deterioration of cultural heritage, in particular art paintings. The antiseptics currently used in painting have significant limitations due to insufficient effectiveness or increased toxicity and interaction with art materials. In this regard, the actual challenge is the search for novel materials that effectively work against microorganisms in the composition with painting materials and do not change their properties. Chitosan has pronounced antimicrobial properties but was not used previously as an antiseptic for paintings. In our study we developed a number of mock layers based on sturgeon glue, supplemented which chitosan (molecular weight 25 kDa or 45 kDa), standard antiseptics for paintings (positive controls) or without additives (negative control). According to Fourier transform infrared spectroscopy and atomic force microscopy, the addition of chitosan did not significantly affect the optical and surface properties of this material. The ability of chitosan to effectively protect paintings was shown after inoculation on the created mock-up layers of 10 fungi-destructors of tempera painting, previously isolated from cultural heritage of the of the 15–16th centuries in the State Tretyakov Gallery, on the created mock layers. Our study demonstrated the principled opportunity of using chitosan in the composition of painting materials to prevent biodeterioration for the first time. [ABSTRACT FROM AUTHOR]

Attenuated total reflection Fourier transform infrared spectroscopy（ATR-FTIR）technology is utilized to quickly identify and detect different fermentation batches for γ-polyglutamic-acid（γ-PGA）. Based on partial least squares discriminant analysis（PLSDA）, five classification models were established to distinguish each batch from other batches, which performed well on several individual evaluation indicators（e.g., accuracy). In order to improve the model performance on all the indicators（e.g., accuracy, precision, sensitivity, etc.）and the model interpretability, three wavenumber selection methods including subwindow permutation analysis（SPA）, competitive adaptive reweighted sampling（CARS）and random frog（RF）were combined with PLSDA to extract key wavenumbers and then established the corresponding classification models. Experimental results show that all the performance indicators of PLSDA combined with wavenumber selection（except CARS-PLSDA）are improved. Additionally, both the model complexity and interpretability are improved. Therefore, ATR-FTIR technology combined with SPA-PLSDA or RF-PLSDA method can realize rapid identification of different γ-PGA fermentation batches. [ABSTRACT FROM AUTHOR]

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The chemical composition of recent and fossil organic-walled dinoflagellate cyst walls and its diversity is poorly understood and analyses on single microscopic specimens are rare. A series of infrared spectroscopic experiments resulted in the proposition of a standardized attenuated total reflection micro-Fourier transform infrared-based method that allows the collection of robust data sets consisting of spectra from individual dinocysts. These data sets are largely devoid of nonchemical artifacts inherent to other infrared spectrochemical methods, which have typically been used to study similar specimens in the past. The influence of sample preparation, specimen morphology and size and spectral data processing steps is also assessed within this methodological framework. As a result, several guidelines are proposed which facilitate the collection and qualitative interpretation of highly reproducible and repeatable spectrochemical data. These, in turn, pave the way for a systematic exploration of dinocyst chemistry and its assessment as a chemotaxonomical tool or proxy. Graphical Abstract [ABSTRACT FROM AUTHOR]

Estimation of the time since death (post-mortem interval, PMI) is one of the most difficult problems in forensic investigations and many methods currently are utilized to estimate the PMI. The goal of this study was to investigate the changes of attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectra of rat tissues from post-mortem time zero to 6 days in 40% and 80% humidity conditions. The spectra of rat tissues displayed similar change tendencies with increasing post-mortem interval in 40% and 80% humidity conditions, and the changes were more obvious in 80% humidity. Our study further confirmed that humidity was a factor affecting the estimation of PMI. [ABSTRACT FROM AUTHOR]

Milk spoilage is an inevitable occurrence, which generates waste and can result in food poisoning. When milk spoils, the off-flavor and curdling are due to excessive proliferation of various bacteria which causes pH changes. Time, temperature, environment, and previous handling practice all affect the spoilage rate. There is a need for a fast reliable and accurate method that can identify in situ early spoilage of milk. Here we show the ability of attenuated total reflection Fourier transformed infrared spectroscopy (ATR FT-IR) in conjunction with multivariate data analysis to predict the age of milk. We found that dried films vastly increased the absorbance of important biomolecules within milk such as lipids, proteins, and sugars, compared to an unchanged milk sample. This allowed us to note the minor discrepancies that happened in spoilage. Spoilt milk was characterized by bands associated with increased lipids, proteins, and lactic acid and a decrease in carbohydrates. A semi-quantitative prediction model for milk spoilage at room temperature demonstrated ATR FT-IR spectroscopy can predict milk age with a root mean square error of prediction of approximately 14 h. The model showed poor performance in the first 40 h but the predictions improved significantly after this time. The experimental procedure proposed for detecting biomolecules within milk has the potential to improve common practice. Furthermore, the model would be a starting point for newer and improved methods to predict the spoilage date of milk, with potential commercial uses to reduce food waste and costs to the milk industry. [ABSTRACT FROM AUTHOR]

Cotton fiber maturity is an important fiber physical and quality property that impacts downstream fiber processing. Fiber maturity refers to the degree of secondary cell wall thickening. The reference method for fiber maturity measurement is to quantify the secondary cell wall area relative to the perimeter of the fiber via cross-sectional image analysis, a tedious and slow process. A number of approaches have been developed which attempt to measure fiber maturity rapidly. The approach employed in this work is based on the use of attenuated total reflection Fourier transform infrared spectroscopy, and simple algorithms were developed from the spectra to estimate fiber maturity directly. To validate the efficacy of this approach against cross-sectional image analysis, two distinct fiber sets were examined that included a set of developing fibers and a diverse set of developed fibers. Comparison of image analysis and infrared maturity results imply a consistency and equivalency between the two maturity measurements. [ABSTRACT FROM AUTHOR]

In this investigation, we applied previously proposed simple algorithms to analyze the attenuated total reflection Fourier transform infrared (ATR FT-IR) spectra of cotton fibers during secondary cell wall (SCW) biosynthesis. The infrared crystallinity (CIIR) and maturity (MIR) indices were compared from developmental fibers representing two pairs of upland cotton near isogenic lines (NILs). One pair of NILs consisted of Texas Marker-1 (TM-1) and an immature fiber (im) mutant that differ in fiber maturity. The other pair of NILs included MD52ne and MD90ne that show variations in fiber strength. The observations revealed significant difference in the MIR values between developmental TM-1 and im NILs grown at a field in crop year 2015, and also a significant difference in the CIIR values between these NILs grown at the same field in crop year 2011. These different patterns of CIIR and MIR values during fiber development for the two different crop years indicated the impact of genetics and crop year on the development of fiber maturity and crystallinity of the TM-1 and im fibers. Furthermore, the tendency of linking CIIR with MIR values suggested that the im fibers have more CIIR development than the TM-1 fibers when the fibers have the similar MIR values. In contrast, the NIL pair having variations in fiber strength showed insignificant differences in the patterns of CIIR and MIR as well as the relationship between CIIR and MIR values. The results suggested that CIIR and MIR indices from ATR FT-IR measurement could be used to facilitate the understanding of how fiber genetics and crop year affect fiber maturity and crystallinity during SCW biosynthesis. [ABSTRACT FROM AUTHOR]

Bone mineral crystallinity is an important factor determining bone quality and strength. The gold standard method to quantify crystallinity is X-ray diffraction (XRD), but vibrational spectroscopic methods present powerful alternatives to evaluate a greater variety of sample types. We describe original approaches by which transmission Fourier transform infrared (FT-IR), attenuated total reflection (ATR) FT-IR, and Raman spectroscopy can be confidently used to quantify bone mineral crystallinity. We analyzed a range of biological and synthetic apatite nanocrystals (10–25 nm) and found strong correlations between different spectral factors and the XRD determination of crystallinity. We highlight striking differences between FT-IR spectra obtained by transmission and ATR. In particular, we show for the first time the absence of the 1030 cm−1 crystalline apatite peak in ATR FT-IR spectra, which excludes its use for analyzing crystallinity using the traditional 1030/1020 cm−1 ratio. The ν4PO4 splitting ratio was also not adequate to evaluate crystallinity using ATR FT-IR. However, we established original approaches by which ATR FT-IR can be used to determine apatite crystallinity, such as the 1095/1115 and 960/1115 cm−1 peak ratios in the second derivative spectra. Moreover, we found a simple unified approach that can be applied for all three vibrational spectroscopy modalities: evaluation of the ν1PO4 peak position. Our results allow the recommendation of the most reliable analytical methods to estimate bone mineral crystallinity by vibrational spectroscopy, which can be readily implemented in many biomineralization, archeological and orthopedic studies. In particular, we present a step forward in advancing the use of the increasingly utilized ATR FT-IR modality for mineral research. [ABSTRACT FROM AUTHOR]

Abstract Changes in protein concentrations within human blood are used as an indicator for nutritional state, hydration and underlying illnesses. They are often measured at regular clinical appointments and the current analytical process can result in long waiting times for results and the need for return patient visits. Attenuated total reflectance – Fourier transform infrared (ATR-FTIR) spectroscopy has the ability to detect minor molecular differences, qualitatively and quantitatively, in biofluid samples, without extensive sample preparation. ATR-FTIR can return an analytical measurement almost instantaneously and therefore could be deemed as an ideal technique for monitoring molecular alterations in blood within the clinic. To determine the suitability of using ATR-FTIR spectroscopy to enable protein quantification in a clinical setting, pooled human serum samples spiked with varying concentrations of human serum albumin (HSA) and immunoglobulin G (IgG) were analysed, before analysing patient clinical samples. Using a validated partial least squares method, the spiked samples (IgG) produced a linearity as high as 0.998 and a RMSEV of 0.49 ± 0.05 mg mL−1, with the patient samples producing R2 values of 0.992 and a corresponding RMSEV of 0.66 ± 0.05 mg mL−1. This claim was validated using two blind testing models, leave one patient out cross validation and k-fold cross validation, achieving optimum linearity and RMSEV values of 0.934 and 1.99 ± 0.79 mg mL−1, respectively. This demonstrates that ATR-FTIR is able to quantify protein within clinically relevant complex matrices and concentrations, such as serum samples, rapidly and with simple sample preparation. The ability to provide a quantification step, along with rapid disease classification, from a spectroscopic signature will aid clinical translation of vibrational spectroscopy to assist with problems currently faced with patient diagnostic pathways. [ABSTRACT FROM AUTHOR]

Silicon wafer-based internal reflection elements (IREs) present many practical advantages over the prisms conventionally used for attenuated total reflection (ATR) spectroscopy in the infrared. We examine two methods of using minimally prepared IREs that have appeared in the literature, edge-coupled (EC) and prism-coupled (PC), in conjunction with a liquid flow cell. Polarization measurements show that radiation entering the PC-IRE becomes depolarized due to stress-induced birefringence, and transmission through the edge of the EC-IRE also affects the polarization state. Quantification of the noise and a calibration using a series of sodium acetate solutions show the sensitivity of the PC-IRE outweighs the lower noise obtainable with the EC-IRE. [ABSTRACT FROM AUTHOR]

Abstract: Extra virgin olive oil has been one of the most common targets for economically motivated food adulteration. This research employed the hand‐held FTIR spectrometer to develop the simple and portable screening methods for extra virgin olive oils adulterated with other cheaper vegetable oils. With the help of the ATR probe and chemometrics tools, oil samples can be measured directly without any pretreatment, then the spectra can be interpreted automatically to determine the possibility of adulteration and estimate the content of adulterant oil. A feasibility study of the hand‐held FTIR screening method was carried out using olive oils adulterated with canola oil, peanut oil, corn oil, soybean oil, and sunflower oil. The SIMCA model using the hand‐held FTIR spectra can identify different kinds of vegetable oils correctly and recognize olive oils with not less than 10% of adulterant oils. Meanwhile, the content of adulterant oil in the range of 5% to 45% can be estimated by the PLS model using the hand‐held FTIR spectra within an error of 3%. This research shows the potential of the hand‐held FTIR technique in the rapid and field screening of olive oils adulterated with some cheaper vegetable oils. Practical Application: This research provide a rapid and automatic detection method for olive oils adulterated with other cheaper vegetable oils. An oil sample can be measured directly within one minute, and the hand‐held instrument can be used anywhere needed. [ABSTRACT FROM AUTHOR]

Abstract: The photodecomposition mechanism of trans,trans,trans‐[Pt(N3)2(OH)2(py)2] (1, py=pyridine), an anticancer prodrug candidate, was probed using complementary Attenuated Total Reflection Fourier Transform Infrared (ATR‐FTIR), transient electronic absorption, and UV/Vis spectroscopy. Data fitting using Principal Component Analysis (PCA) and Multi‐Curve Resolution Alternating Least Squares, suggests the formation of a trans‐[Pt(N3)(py)2(OH/H2O)] intermediate and trans‐[Pt(py)2(OH/H2O)2] as the final product upon 420 nm irradiation of 1 in water. Rapid disappearance of the hydroxido ligand stretching vibration upon irradiation is correlated with a −10 cm−1 shift to the antisymmetric azido vibration, suggesting a possible second intermediate. Experimental proof of subsequent dissociation of azido ligands from platinum is presented, in which at least one hydroxyl radical is formed in the reduction of PtIV to PtII. Additionally, the photoinduced reaction of 1 with the nucleotide 5′‐guanosine monophosphate (5′‐GMP) was comprehensively studied, and the identity of key photoproducts was assigned with the help of ATR‐FTIR spectroscopy, mass spectrometry, and density functional theory calculations. The identification of marker bands for some of these photoproducts (e.g., trans‐[Pt(N3)(py)2(5′‐GMP)] and trans‐[Pt(py)2(5′‐GMP)2]) will aid elucidation of the chemical and biological mechanism of anticancer action of 1. In general, these studies demonstrate the potential of vibrational spectroscopic techniques as promising tools for studying such metal complexes. [ABSTRACT FROM AUTHOR]

Abstract: The photodecomposition mechanism of trans,trans,trans‐[Pt(N3)2(OH)2(py)2] (1, py=pyridine), an anticancer prodrug candidate, was probed using complementary Attenuated Total Reflection Fourier Transform Infrared (ATR‐FTIR), transient electronic absorption, and UV/Vis spectroscopy. Data fitting using Principal Component Analysis (PCA) and Multi‐Curve Resolution Alternating Least Squares, suggests the formation of a trans‐[Pt(N3)(py)2(OH/H2O)] intermediate and trans‐[Pt(py)2(OH/H2O)2] as the final product upon 420 nm irradiation of 1 in water. Rapid disappearance of the hydroxido ligand stretching vibration upon irradiation is correlated with a −10 cm−1 shift to the antisymmetric azido vibration, suggesting a possible second intermediate. Experimental proof of subsequent dissociation of azido ligands from platinum is presented, in which at least one hydroxyl radical is formed in the reduction of PtIV to PtII. Additionally, the photoinduced reaction of 1 with the nucleotide 5′‐guanosine monophosphate (5′‐GMP) was comprehensively studied, and the identity of key photoproducts was assigned with the help of ATR‐FTIR spectroscopy, mass spectrometry, and density functional theory calculations. The identification of marker bands for some of these photoproducts (e.g., trans‐[Pt(N3)(py)2(5′‐GMP)] and trans‐[Pt(py)2(5′‐GMP)2]) will aid elucidation of the chemical and biological mechanism of anticancer action of 1. In general, these studies demonstrate the potential of vibrational spectroscopic techniques as promising tools for studying such metal complexes. [ABSTRACT FROM AUTHOR]

Areca semen is a common herb used in traditional Chinese medicine, but alkaloids in this herb are categorized as Group I carcinogens by IARC. It has been proven that the stir-baking process can reduce alkaloids in Areca semen while keep the activity for promoting digestion. However, the changes of compositions other than alkaloids during the thermal processing are unclear. Understanding the thermal chemical transitions of Areca semen is necessary to explore the processing mechanisms and optimize the procedures. In this research, FTIR spectroscopy with a temperature-controlled ATR accessory is employed to study the heating process of Areca semen. Principal component analysis and two-dimensional correlation spectroscopy are used to interpret the spectra to reveal the chemical transitions of Areca semen in different temperature ranges. The loss of a few volatile compounds in the testa and sperm happens below 105 °C, while some esters in the sperm decreases above 105 °C. As the heating temperature is close to 210 °C, Areca semen begins to be scorched and the decomposition of many compounds can be observed. This research shows the potential of the temperature-resolved ATR-FTIR spectroscopy in exploring the chemical transitions of the thermal processing of herbal materials. [ABSTRACT FROM AUTHOR]

Hydroxyapatite (HAP: Ca10 (PO4)6 (OH)2) is extensively used in biomedical field because of its biocompatibility, osteoconductivity and non‐toxicity properties. However, HAP exhibits poor mechanical strength and bacterial restriction behavior. To overcome these drawbacks, various metal ions such as Ag+, Zn2+, Cu2+, Ti4+ and Ce4+/3+ are incorporated in HAP matrix to increase the mechanical and biological properties. Among these, Cerium (Ce) is selected as antibacterial agent due to its high thermal stability and its applications in dental fillings, bone healing and catheters. Fe3 O4 nanoparticles were used in hyperthermia treatment, magnetic fluid recordings and catalysis. In this present study, we have synthesized nanocomposites consisting of 1.25% Ce doped HAP with various concentrations of Fe3 O4 NPs as 90:10 (C‐1), 70:30 (C‐2) and 50:50 wt% (C‐3) using ball milling technique. The obtained Ce@HAP‐Fe3 O4 nanocomposites were characterized by ATR‐FTIR, XRD, VSM, SEM‐EDAX and TEM analysis. Further, the fabricated Ce@HAP‐Fe3 O4 nanocomposites were tested for its antibacterial activity towards Staphylococcus aureus (S. aureus) and Escherichia coli (E.coli), where C‐3 composites exhibit the excellent pathogen inhibition towards E.coli. In addition, the cytotoxicity evaluation on C‐3 nanocomposites by in vitro biocompatibility study using MG‐63 cells shows the prominent viable cell enhancement up to 400µg/mL concentrations. [ABSTRACT FROM AUTHOR]

There is growing interest in the application of plant functional trait-based approaches for development of sustainable land-use strategies. In this context, one crucial task is to identify and measure plant traits, which respond to land-use intensity (response traits) and simultaneously have an impact on ecosystem functions (effect traits). We hypothesized that species-specific leaf chemical composition, which may function both as response and effect trait, can be derived from Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) spectroscopy tools in combination with multivariate statistical methods We investigated leaf ATR-FTIR spectra of two grasses, Poa pratensis L. and Dactylis glomerata L., and one forb, Achillea millefolium L. collected in grassland plots along a land-use intensity gradient in three regions of Germany. ATR-FTIR spectra appear to function as biochemical fingerprints unique to each species. The spectral response to land-use intensity was not consistent among species and less apparent in the two grasses than in the forb species. Whereas land-use intensification enhanced protein and cellulose content in A. millefolium , giving rise to changes in six spectral bands in the frequency range of 1088–1699 cm −1 , only cellulose content increased in D. glomerata , affecting the bands of 1385–1394 cm −1 . Poa pratensis spectra exhibited minimal changes under the influence of land-use, only in the spectral bands of 1373–1375 cm −1 associated with suberin-like aliphatic compounds. Our findings suggest that some species’ leaf chemical composition is responsive to land-use intensity, and thus, may have a predictive value for ecosystem services provided by those species within grassland vegetation (i.e., herbage yield quality). [ABSTRACT FROM AUTHOR]

The curing characteristics of an ultraviolet (UV) ink layer are of utmost importance for the development of UV inks. Measuring either bulk or bottom cure in itself is not new and has been the subject of many articles. In this article, two methods are described based on Fourier transform infrared (FT-IR) spectrometry to measure in real time and simultaneously the bulk and bottom cure of a thin UV ink layer. The procedure consists of applying a thin (10–12 µm) layer of UV-curing ink on an attenuated total reflection (ATR) crystal. The bottom cure is measured with ATR. The bulk cure is measured simultaneously with a reflection analysis (method 1) or a transmission analysis (method 2). With both methods, the bulk and bottom cure can be determined. To overcome problems with the interference in the ATR reflection setup, it is recommended to use the ATR transmission setup. [ABSTRACT FROM AUTHOR]