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Understanding the adsorption of polymers onto particles is crucial for many technological and biomedical applications. Even though polymer adsorption on particles is a dynamic process, most experimental techniques can only study the adsorption indirectly, in equilibrium and on the ensemble level. New analysis methods are required to overcome these limitations. We investigated the use of single-particle electrophoresis to study the adsorption kinetics of cationic polymers onto anionic particles and compared the resulting data to a theoretical model. In this approach, the electrophoretic mobility of single polystyrene (PS) particles, exposed to different concentrations of poly(2-guanidinoethyl methacrylate), was measured as a function of time. The polymer adsorption leads to an electrophoretic mobility change of the PS particle over time, from the initial negative value to a positive value at equilibrium. By fitting the kinetics data to the Langmuir model, the adsorption rate, desorption rate and equilibrium constant were determined. Finally, the adsorption kinetics of several other polymers was investigated. This showed that the presented technique enables direct analysis and comparison of the kinetics of polymer adsorption on the single-particle level. This article is protected by copyright. All rights reserved.

Low density polyethylene (LDPE) and high density polyethylene (HDPE) are the principal plastics present in solid plastic waste and are found out as the main components of microplastics in marine and terrestrial environments. Currently, efforts have been made to develop new and effective methods to ensure the identification and separation of plastics in waste, ensuring the necessary purity to obtain quality and economically competitive recycled products. In this contribution, we investigated the usage of Fourier-Transform Infrared Spectroscopy in attenuated total reflection mode (ATR-FTIR) combined with Principal Component Analysis (PCA), Linear Partial Least Squares Regression by Intervals (iPLS-R) and Competitive Adaptive Weighted Sampling (CARS/PLS-R) as chemometric methods to classify and determine the compositional fraction of the pristine and recycled mixtures of HDPE and LDPE from plastic waste in São Paulo, Brazil. The 3D PCA plots do not make it possible to classify the different polyethylenes and their polymer blends using the three Principal Components (PC), except for the 2D PCA diagram using PC1 and PC3. The iPLS-R presents the best predictive ability than CARS/PLS-R to determine the LDPE content in HDPE/LDPE recycled blends. However, the presence of different contaminants (in 5 wt%), such as silicon dioxide (SiO2), calcium carbonate (CaCO3), recycled polypropylene (PP), and recycled poly(ethylene terephthalate) (PET), reduces the potential usage of the iPLS-R models as identification tools for LDPE and HDPE sorting in industrial recycling processes.

Picrorhiza kurroa Royle ex Benth (Scrophulariaceae) has been utilized globally and is among endangered perennial herbs. The fundamental concerns in quality control of P. kurroa arise due to its part of medicinal value. In the present study, attenuated total reflectance/Fourier transform infrared (ATR/FTIR) technique was used to analyze both authenticated and commercial samples of P. kurroa. A total of 11 different samples were examined and the spectra in transmittance mode were recorded without using KBr pellets. Fingerprint region of the spectra was considered for further treatment with multivariate analysis tools. Chemometric techniques, including principal component analysis (PCA), hierarchiucal cluster analysis (HCA), K-means cluster analysis (KMCA), and Kohonen self-organizing maps (SOMs) were used to identify the samples of P. kurroa. Thus, the proposed method can be used as a tool to discriminate authentic samples of P. kurroa from its adulterants and substitutes.

Background: Numerous Ayurvedic formulations contain tugaksheeree as a key ingredient. Tugaksheeree is the starch gained from the rhizomes of two plants, Curcuma angustifolia Roxb. (Zingiberaceae) and Marantaarundinacea (MA) Linn. (Marantaceae). Objective: The primary concerns in quality assessment of Tugaksheeree occur due to adulteration or substitution. Method: In the current study, Fourier Transform Infrared (FTIR) technique with Attenuated Total Reflectance (ATR) facility was used to evaluate the tugaksheeree samples. A total of 10 different samples were studied and transmittance mode was kept to record the spectra devoid of the pellets of KBR. Further treatment was given with multi-component tools by considering the fingerprint region of the spectra. Multivariate analysis was performed by various chemometric methods. Result: Multi-component methods, like Principal Component Analysis (PCA) and Hierarchical Cluster Analysis (HCA), were used to discriminate the tugaksheeree samples using Minitab software. Conclusion: This method can be used as a tool to differentiate samples of tugaksheeree from its adulterants and substitutes.

Surface chemistry affects the physiochemical properties of nanoparticles in a variety of ways. Therefore, there is great interest in understanding how nanoparticle surfaces evolve under different environmental conditions of pH and temperature. Here, we discuss the use of vibrational spectroscopy as a tool that allows for in situ observations of oxide nanoparticle surfaces and their evolution due to different surface processes. We highlight oxide nanoparticle surface chemistry, either engineered anthropogenic or naturally occurring geochemical nanoparticles, in complex media, with a focus on the impact of ( a) pH on adsorption, intermolecular interactions, and conformational changes; ( b) surface coatings and coadsorbates on protein adsorption kinetics and protein conformation; ( c) surface adsorption on the temperature dependence of protein structure phase changes; and ( d) the use of two-dimensional correlation spectroscopy to analyze spectroscopic results for complex systems. An outlook of the field and remaining challenges is also presented.

Graphical abstract Ovarian cancer remains the most lethal gynaecological malignancy, as its timely detection at early stages remains elusive. Attenuated total reflection Fourier-transform infrared (ATR-FTIR) spectroscopy of biofluids has been previously applied in pilot studies for ovarian cancer diagnosis, with promising results. Herein, these initial findings were further investigated by application of ATR-FTIR spectroscopy in a large patient cohort. Spectra were obtained by measurements of blood plasma and serum, as well as urine, from 116 patients with ovarian cancer and 307 patients with benign gynaecological conditions. A preliminary chemometric analysis revealed significant spectral differences in ovarian cancer patients without previous chemotherapy (n = 71) and those who had received neo-adjuvant chemotherapy—NACT (n = 45), so these groups were compared separately with benign controls. Classification algorithms with blind predictive model validation demonstrated that serum was the best biofluid, achieving 76% sensitivity and 98% specificity for ovarian cancer detection, whereas urine exhibited poor performance. A drop in sensitivities for the NACT ovarian cancer group in plasma and serum indicates the potential of ATR-FTIR spectroscopy to identify chemotherapy-related spectral changes. Comparisons of regression coefficient plots for identification of biomarkers suggest that glycoproteins (such as CA125) are the main classifiers for ovarian cancer detection and responsible for smaller differences in spectra between NACT patients and benign controls. This study confirms the capacity of biofluids’ ATR-FTIR spectroscopy (mainly blood serum) to diagnose ovarian cancer with high accuracy and demonstrates its potential in monitoring response to chemotherapy, which is reported for the first time. ATR-FTIR spectroscopy of blood serum achieves good segregation of ovarian cancers from benign controls, with attenuation of differences following neo-adjuvant chemotherapy. Supplementary Information The online version contains supplementary material available at 10.1007/s00216-021-03472-8.

Adulteration has been one of the most significant global concerns in the field of infant formula quality control. Proteins and long-chain polyunsaturated fatty acid (LCPUFA) are the most important nutrients in the premature infant formula powder (PIFP), so that insufficient amounts of them may restrict proper growth and development. Rice flour (RF) and soybean powder (SP) are two inexpensive and harmful adulterants that can be added to PIFP as fat and protein, respectively. Spectroscopy is a fast, simple, cheap, and non-destructive measurement tool to analyze variant constituents of chemical systems and identify adulterants in the food industry. The present study implemented the combinatorial method of Attenuated Total Reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy with chemometrics to identify and classify PIFP samples contaminated with RF and SP. Soft independent modeling of class analogy (SIMCA), partial least squares discriminant analysis (PLS-DA), and support vector machine (SVM) were used as chemometrics techniques to identify and categorize FT-IR data. The efficiency of such chemometrics techniques was evaluated in terms of sensitivity, specificity, and correct-prediction percent. Based on the results, ATR-FTIR spectroscopy coupled with chemometrics techniques can be used as a fast, inexpensive, and robust method to specify RF and SP in PIFP. Classification results obtained based on the specificity and sensitivity of SIMCA, PLS-DA, and SVM methods on PIFP samples in the test group were 91, 88; 96, 91; and 79, 80%, respectively.

This study evaluated the influence of the milling process on solid state of rice flours according to water activity using ATR-FTIR. A band at 1740 cm−1 attributed to the C=O stretching of lipids was detected for crystalline samples, and it disappeared at a high aw range. The CH band at 2930 cm−1 of crystalline samples gradually shifted to a higher wavenumber with aw. This band of the α-formed and wet-milled samples shifted to higher wavenumbers above 0.8aw. A band due to OH stretching mode in the 3500-3000 cm−1 region did not shift with aw. The result obtained from IR spectra suggests that the parameter K calculated by Guggenheim–Anderson–de Boar model reflected not only the interaction between water molecules but also the changes of state in solids. Consequently, the results from this study provide insights about the adsorption properties of nonideal solids such as rice flour.

Re-refined Engine Oil Bottoms (REOB) has been used in recycled asphalt materials for flexible pavements in recent decade, due to its effects on softening aged binder and relatively low cost. Howeve...

ATR-FTIR spectroscopy provides detailed information about the physiochemical properties of the analysed material. It is used in archaeology and forensics for various purposes, including characterization of the preservation state of skeletal remains. Building on the previous research, we used an ATR-FTIR spectrometer to analyse samples from the remains at various PMIs (21st century AD – 16th century BC), deposition and storage conditions, and different skeletal elements. We used the spectra to assess the state of preservation of the remains and to test how informative the spectra are for estimating the PMI taking into account the skeletal element and the environmental conditions. The study of the spectra provided information on taphonomically induced physiochemical changes in the organic and inorganic components of the remains, which are related not only to the PMI but also to the conditions under which the remains were discovered or stored and, to a lesser extent, to the skeletal element. A clear separation between 21st and 20th century versus archaeological (≥18th century) samples was possible even in the case of significant taphonomically caused changes. In the older samples some overlaps remained because environmental factors overpowered time, nevertheless 80% of samples were placed in the correct century.

Semen stains are the most important biological evidence when identifying the aggressor in sexual assault cases. Current detecting assays of semen stains species identification were not confirmative enough. In this study, we investigated the potential of species identification of semen stains by using attenuated total reflection (ATR) Fourier transform infrared (FTIR) spectroscopy combined with advanced chemometrics methods. The effect of substrates types and time since deposition (TSD) were considered in the study. A partial least squares-discriminant analysis (PLS-DA) classification model was established which demonstrated complete separation between human and other species (rabbit, dog, boar, bull, and ram). Validation was conducted which showed prediction abilities with 100% accuracy. Additionally, we found species identification could be achieved without sperm cells which proved ability of spectroscopic methods detecting the semen samples from the case of azoospermia. This work provides a powerful and practical tool for species identification of semen stains in real forensic casework.

A method is reported using attenuated total reflection – Fourier transform infrared (ATR-FTIR) and chemometrics analysis for the forensic discrimination of ship deck paint. The automatic baseline c...

Background: Trans Fatty Acid (TFA) content in oil is an important quality parameter due to its adverse health effect. This study was aimed to examine the TFA content in the frying oil used by street food vendors in India for two traditional snack foods. Methods: Totally, 143 oil samples were collected at different frying times (0, 2, and 4 h) from five different vendors for Samosa and Jalebi. TFA levels of the oil samples were analyzed by Attenuated Total Reflection-Fourier Transform Infrared Spectroscopy (ATRFTIR). Statistical analyses were carried out using SPSS software version 23.0. Results: ATR-FTIR spectra exhibited an increase in peak intensity at 966 cm-1 with different frying time in both frying oil samples, indicating the formation of TFA. The TFA content in oils fried at 4 h was significantly higher than the ones at 0 and 2 intervals. It was found that 3 out of 74 (4%) Samosa fried oils and 12 out of 69 (17.4%) Jalebi fried oils were over the maximum allowed regulatory limit of TFA (5%). Jalebi fried oils had significantly higher TFA content than Samosa fried oils. Conclusion: The increase in frying time decreased the peroxide values and increased saturated fatty acids and TFA values of oils used for both food items. The local vendors and consumers should be educated by national authorities regarding health risk of TFA in street fried snacks.

Insects are being proposed as an alternative way to ensure world’s food and feed security. Methods to determine edible insect powder’s origin and species will be needed for quality control purposes. Infrared spectroscopy has been extensively used in rapid chemical fingerprinting of food products. The present research explores a new approach to discriminate and classify commercial edible insect powders using attenuated total reflectance mid-infrared spectroscopy combined with multivariate analysis. Infrared spectra of seven commercial edible insect powders from different species (Tenebrio molitor, Alphitobius diaperinus, Gryllodes sigillatus, Acheta domesticus and Locusta migratoria) and origins (the Netherlands and New Zealand) were collected to build up soft independent modelling of class analogy (SIMCA) models. SIMCA models clearly discriminated insects by their species and origin linking their differences to lipids and chitin. SIMCA models performance was tested using five spectra of each class not used to build up the training set. 100% correct predictions were obtained for all the samples analysed with the exception of one sample of Alphitobius diaperinus. Infrared spectroscopy coupled to multivariate analysis provided a powerful method for the assurance of insect powder’s authenticity.

Fourier transform infrared (FTIR) spectroscopy has demonstrated applicability as a reagent-free whole-organism fingerprinting technique for both microbial identification and strain typing. For routine application of this technique in microbiology laboratories, acquisition of FTIR spectra in the attenuated total reflectance (ATR) mode simplifies the FTIR spectroscopy workflow, providing results within minutes after initial culture without prior sample preparation. In our previous central work, 99.7% correct species identification of clinically relevant yeasts was achieved by employing an ATR-FTIR-based method and spectral database developed by our group. In this study, ATR-FTIR spectrometers were placed in 6 clinical microbiology laboratories over a 16-month period and were used to collect spectra of routine yeast isolates for on-site identification to the species level. The identification results were compared to those obtained from conventional biochemical tests and/or matrix-assisted laser desorption/ionization–time of flight mass spectrometry. Isolates producing discordant results were reanalyzed by routine identification methods, ATR-FTIR spectroscopy, and PCR gene sequencing of the D1/D2 and internal transcribed spacer (ITS) regions. Among the 573 routine clinical yeast isolates collected and identified by the ATR-FTIR-based method, 564 isolates (98.4%) were correctly identified at the species level, while the remaining isolates were inconclusive with no misidentifications. Due to the low prevalence of Candida auris in routine isolates, additional randomly selected C. auris (n = 24) isolates were obtained for evaluation and resulted in 100% correct identification. Overall, the data obtained in our multicenter evaluation study using multiple spectrometers and system operators indicate that ATR-FTIR spectroscopy is a reliable, cost-effective yeast identification technique that provides accurate and timely (∼3 min/sample) species identification promptly after the initial culture.

Oil residue in the form of tarmat (TM) deposited on the coast of Arabian Gulf countries is a major environmental concern. In this study, the current TM pollution trend along the west coast of Qatar has been assessed and compared with historical deposition trend. The range of TM distribution is 0–104 g m-1 with an average value of 9.25 g m-1. Though the current TM level is thirty-fold lesser than that was found during 1993–1997 (average 290 g m-1), the distribution pattern is similar. The chemical composition and structural characterization of TMs were studied using an ATR-FTIR spectroscopy, which indicated the presence of higher aromatic compounds in the north (N) coast TMs than those found in the northwest (NW) and southwest (SW) coasts. TM of NW coast is highly weathered compared to those found in the N and SW coasts. We found that the ATR-FTIR spectroscopic method is a rapid approach to characterize and study the weathering of TMs without any tedious sample preparation or solvent extraction.

International audience; Wet collections sealants are historical materials that are essential for a sustainable preservation of specimens in fluid. Yet little is known about their composition, apart what can be found in technical records. Few scientific studies are dedicated to the identification of these materials that often correspond to complex mixtures. This work aims at facilitating the characterization of beeswax-rosin mixtures used for sealing wet collections. It explores the possibilities to quantify the proportions of beeswax-rosin mixtures by Differential Scanning Calorimetry (DSC) and Attenuated Total Reflectance Fourier Transformed mid-Infrared Spectroscopy (ATR-FTIR), two easy-to-run methodologies that require small samples. First these techniques were tested on model beeswaxrosin mixtures and appeared complementary. Then they were implemented on historical sealants and crosschecked with Pyrolysis Gaz Chromatography Mass Spectroscopy (Py-GC/MS) measurements, giving promising results. The impact, on the results, of ageing or of possible addition of third-party fatty materials such as animal fat or vegetal oil is also discussed.

In recent years, there has been an increase in the use of spectroscopy as a diagnostic tool. This review aims to summarize the studies that have reported the use of ATR-FTIR spectroscopy for the ac...

Trace nail polish evidence recovered in forensic investigations can serve as important corroborative evidence and assist in crime reconstruction, especially in cases related to physical and sexual assault against women. Nevertheless, nail polish evidence has been neglected either owing to its infrequent occurrence or, when it is encountered, it is present in only a trace quantity, which makes the analysis difficult when using conventional techniques. In this study, ATR-FTIR spectroscopy has been employed for the analysis of 19 brands of nail polish with 73 different series (similar shades). The spectra obtained using this technique have been interpreted statistically using PCA and Correlation Coefficient methods with discriminating powers of 99.5% and 99.3% respectively. The spectrum of nail polish showed various functional groups: aliphatic amine, aliphatic and aromatic nitro groups of nitrocellulose, alcohol, acid, and aromatic ester. In addition, peaks of alkyne groups indicative of talc or mica compounds were also observed. The current research methodology effectively differentiated almost all the samples and has the prospect of potential application in future forensic casework.

The presence of low amounts of specific proteins in urine can be an indicator of diagnosis and prognosis of several diseases including renal failure and cancer. Hence, there is an urgent need for Point-of-care (PoC) methods, which can quantify microproteinuria levels (30-300 ppm) and identify the major proteins associated with the microproteinuria. In this study, we coupled ultracentrifugation with attenuated total reflectance-Fourier transform infrared (ATR-FTIR) to identify and quantify proteins in urine at low parts per million levels. The process involves the preconcentration of proteins from 500 μL of urine using an ultrafiltration device. After several washings, the isolated proteins are dried onto the ATR crystal forming a thin film. Imaging studies showed that the absorbance of the protein bands was linear with the amount of mass deposited on the crystal. The methodology was first evaluated with artificial urine spiked with 30-300 ppm of albumin. The calibration showed acceptable linearity (R2 = 0.97) and a limit of detection of 6.7 ppm. Linear relationships were also observed from urine of healthy subjects spiked with microproteinuria concentrations of albumin, immunoglobulin, and hemoglobin, giving a prediction error of the spiked concentration of 23 ppm. When multiple proteins were spiked into the real urine, multivariate analysis was able to decompose the data set into the different proteins, but the multicomponent evaluation was challenging for proteins at low levels. Although the introduction of a preprocessing step reduces the PoC capability of the method, it largely increases its performance, showing great potential as a tool for the diagnosis and prognosis of several illnesses affecting urine proteic composition.

Studying nanomaterials' ecotoxicology is not new but there are still gaps in our understanding of their fate in the environment. A major challenge is lack of reliable tools to measure available concentrations of nanoparticles (NPs) in soil and water. Diffusive gradients in thin-films (DGT) is a robust technique for measuring the concentrations of trace metals in the environment. We have also shown that it could be potentially developed for measuring ZnO NPs. To further investigate the suitability of DGT for measuring the available concentrations of NPs in soil and water we selected two model nanoparticles, Ag and TiO2, which are widely used and incorporated in different commercial products. We aimed to understand (1) if two of the DGT binding agents, Chelex®-100 and Metsorb™, could irreversibly retain our model NPs and if yes (2) what might be the differences between bound Ag and TiO2 NPs and Ag+ and Ti4+ cations. We used ATR-FTIR spectroscopy for this purpose and analysed the IR spectra using principal component analysis and linear discriminant analysis (PCA-LDA), as our pattern recognition tool. The results show that the DGT resins form chemical bonds with silver and titanium nanoparticles and their ionic forms. PCA-LDA demonstrates that the binding mechanisms are statistically different (95% confidence level) among the treatments. This study indicates DGT's potential for measuring the available concentrations of NPs in the environment and suggests that ATR-FTIR spectroscopy combined with computational analysis could potentially differentiate between chemical species that are retained simultaneously by the DGT device resin layer.

A new analytical approach for the species discrimination of Ganodermataceae mushroom was developed by using data fusion strategy based on attenuated total reflectance Fourier transform infrared ATR-FTIR and ultraviolet–visible (UV–vis) spectroscopy, and applying the chemometric tools. The optimization for determination of UV–vis spectra was described. The multivariate discrimination ways used were t-distributed Stochastic Neighbor Embedding (t-SNE), Partial Least Squares-Discriminant Analysis (PLS-DA), and Random Forest (RF). The data fusion levels used were low- and mid-data fusion. The performance of the model was assessed by several parameters as root mean square error of estimation (RMSEE), root mean square error of cross validation (RMSECV), R2Y(cum), and Q2(cum). The discrimination results were evaluated by accuracy from the test set, which was composed of samples with unknown origin. The new proposed method took shorter time and lower cost, and the results showed good discrimination power among various species. PLS-DA and RF models based on mid-level fusion data were able to classify mushrooms according to real origin, confirming the potential of data fusion and chemometrics in mushrooms species discrimination.

The current measurement techniques described in the literature for the determination of the carbonyl index (CI) for polyolefins such as polyethylene and polypropylene were compared and contrasted. These were all found to be inconsistent or inaccurate and were not capable of differentiating significant changes in carbonyl peak evolution throughout accelerated ageing. As a consequence of these findings, a methodology, specified area under band (SAUB) is presented here to more accurately represent the CI as a general means of reporting. The increased precision in the methodology is explained and compared to other methodologies for determining CI. The SAUB method is also shown to be capable of elucidating the differences in relative extent and rates of CI for different polyolefins, exposed to the same conditions over the same time period.

FTIR Spectroscopy correlated with some chemical characteristics and chemometric analysis have been applied to distinguish between sweet wines obtained from different Romanian varieties and Canadian icewine. Chemical analyses differentiate the two categories of origin in terms of sugar content, acidity and total polyphenol content but are expensive and time-consuming. Principal Component Analysis were performed using different regions of FT-MIR spectra for all wines. Principal Component Analysis of their chemical parameters indicated that the wines can be discriminated based on their different phenolic, carbohydrates, polyols content and geographical origin. FTIR spectroscopy coupled with chemometry is a profitable technique for distinguishing between different wines and validates the results obtained by chemical analysis.

In forensic practice, the nonspecificity of macroscopic and microscopic findings renders the diagnosis of fatal hypothermia an ongoing challenge for forensic pathologists. Thus, the develop...

Vast and important cultural resources are entrusted to magnetic tape around the world, but they are susceptible to degradation, which may lead to severe replay problems. Audio magnetic tapes are complex and multicomponent devices containing organic compounds and metal systems, which can be potential catalysts for many degradative reactions in the presence of water, light, or heating. The aim of this review is to collect the literature concerning the analytical determinations and instrumental approaches that can achieve the chemical identification of the components in the tape and the degradation state. Thus, a combination of destructive (such as acetone extraction) and non-destructive techniques (such as ATR FTIR spectroscopy) have been proposed, together with SEM, ESEM, XRD and TGA analyses to assess the chemical and physical characterization of the tape with the purpose to individualize restoration treatments and optimize conditions for preservation. The impact of the studies reviewed in this paper may go beyond audio, being potentially relevant to video, data, instrumentation, and logging tapes.

Background\ud \ud Reliable and validated biomarkers for osteoarthritis (OA) are currently lacking.\ud \ud \ud Objective\ud \ud To develop an accurate and minimally invasive method to assess OA‐affected horses and provide potential spectral markers indicative of disease.\ud \ud \ud Study design\ud \ud Observational, cross‐sectional study.\ud \ud \ud Methods\ud \ud Our cohort consisted of 15 horses with OA and 48 without clinical signs of the disease, which were used as controls. Attenuated total reflection Fourier‐transform infrared (ATR‐FTIR) spectroscopy was used to investigate serum samples (50 μL) collected from these horses. Spectral processing and multivariate analysis revealed differences and similarities, allowing for detection of spectral biomarkers that discriminated between the two cohorts. A supervised classification algorithm, namely principal component analysis coupled with quadratic discriminant analysis (PCA‐QDA), was applied to evaluate the diagnostic accuracy.\ud \ud \ud Results\ud \ud Segregation between the two different cohorts, OA‐affected and controls, was achieved with 100% sensitivity and specificity. The six most discriminatory peaks were attributed to proteins and lipids. Four of the spectral peaks were elevated in OA horses, which could be potentially due to an increase in lipids, protein expression levels and collagen, all of which have been previously reported in OA. Two peaks were found decreased and were tentatively assigned to the reduction of proteoglycan content that is observed during OA.\ud \ud \ud Main limitations\ud \ud The control group had a wide range of ages and breeds. Pre‐symptomatic OA cases were not included. Therefore, it remains unknown whether this test could be also used as an early diagnostic tool.\ud \ud \ud Conclusions\ud \ud This spectrochemical approach could provide an accurate and cost‐effective blood test, facilitating point‐of‐care diagnosis of equine OA.

The aim of the present study isto compare the vibrational characteristics of various sweeteners with differentsugars by using attenuated total reflectance-Fourier transform infrared(ATR-FTIR), near-infrared (NIR) and Raman spectroscopy. For this purpose,ATR-FTIR, NIR and Raman spectra of several sugars and sweeteners were recorded.The spectra of all samples were examined in detail for each technique. Thencertain values of sugars (sucrose, galactose, fructose, glucose) and sweeteners(saccharin, sucralose, neotame, acesulfame K and rebaudioside A) were compared.Also, the spectra of binary, triple and quaternary mixtures of some sweetenersand sugars were analyzed. The specific bands of each of the sugars andsweeteners were identified. The obtained spectral information can be used as areference to develop useful spectral methods for routine controls of sweeteneersand sugars. Moreover, the methods will be helpful for the rapid identificationof sweeteners and sugars., Bu çalışmanın amacı, çeşitlitatlandırıcıların farklı şekerler ile titreşimsel özelliklerinin, zayıflatılmıştoplam yansıma-Fourier dönüşümlü kızılötesi (ATR-FTIR), yakın kızılötesi (NIR)ve Raman spektroskopisi yöntemleri kullanılarak karşılaştırılmasıdır. Buamaçla; çeşitli şeker ve tatlandırıcıların ATR-FTIR, NIR ve Raman spektrumlarıkaydedilmiştir. Tüm örneklerin spektrumları her bir teknik için detaylı olarakincelenmiş. Daha sonra şekerler (sakkaroz, galaktoz, fruktoz, glukoz) vetatlandırıcılar (sakarin, sükraloz, neotam, asesülfam K ve rebaudiozit A) içinbelirli değerlerin karşılaştırılması yapılmıştır. Ayrıca, bazı tatlandırıcılarve şekerlerin ikili, üçlü ve dörtlü karışımlarının spektrumları analizedilmiştir. Her bir şekerin ve tatlandırıcının spesifik bantlarıbelirlenmiştir. Elde edilen spektral bilgi, tatlandırıcıların ve şekerlerinrutin kontrollerinde faydalı spektral yöntemlerin üretilmesi için referansolarak kullanılabilir. Ayrıca bu maddelerin hızlı bir şekilde tanımlanmasına dakatkıda bulunacaktır.

Lung cancer is the leading cause of cancer-related death in the world. Early diagnosis has great significance for the survival of patients with lung cancer. In this paper, attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy combined with chemometrics was used to study the serum samples from patients with lung cancer and healthy people. The results of spectral band area comparison showed that the concentrations of protein, lipid and nucleic acids molecules in serum of patients with lung cancer were increased compared with those in healthy people. The original spectra were preprocessed to improve the accuracy of principal component regression (PCR) and partial least squares-discriminant analysis (PLS-DA) models. PLS-DA results for first derivative spectral data in nucleic acids (1250-1000cm-1) band showed 80% sensitivity, 91.89% specificity and 87.10% accuracy with high Rc2 of 0.8949 and Rv2 of 0.8153, low RMSEC of 0.3136 and RMSEV of 0.4180. It is shown that ATR-FTIR spectroscopy combined with chemometrics might be developed as a simple method for clinical screening and diagnosis of lung cancer.

The file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link. Since 2010, more than 50 UK fire deaths, have been reported as linked with emollients. This prompted the Medicines and Healthcare products Regulatory Agency (MHRA) to issue advice on their safer use in 2018. The advice was in response to concerns raised by the National Fire Chiefs Council, coroners’ reports, and flammability tests. The test results show a significant reduction in ignition time of fabrics contaminated with paraffin-based and paraffin-free skin care product residues. The MHRA report also included advice on washing clothing and bedding at high temperatures but warned this may not remove all emollient residues. This paper reports on new research on the removal of skin care products from clothing investigated by laundering contaminated 100% cotton fabric at 30, 40 and 60°C using both biological and non-biological based detergents. As part of the experiment, non-contaminated (blank) napkin samples were included in the wash experiments to assess the possible transfer from fabrics contaminated with emollients to uncontaminated clean fabrics during washing. Washed and dried fabrics were analysed using Attenuated Total Reflectance, Fourier Transform Infrared (ATR-FTIR) spectroscopy and further interpreted via principal component analysis (PCA) and network analysis. Results suggest that the majority of the 6% white soft paraffin-based lotion and paraffin-free cream were removed at all temperatures. Residues of 21% paraffin-based cream (6% light paraffin/15% white soft paraffin) remain, and more residues persist of the 100% paraffin-based ointment (5% light paraffin/95% white soft paraffin) after washing at 30, 40 and 60°C. The wash experiments show unequivocal transfer of the 100% ointment from the contaminated napkins to clean control napkins placed within washes at 30°C. Furthermore, residues of the ointment were observed within the machine drum, and washing machine door seal, though this did not cause secondary transfer to subsequent wash experiments. There were no differences observed when using biological versus non-biological detergents, nor when employing a pre-wash treatment in the removal of residues of the 21% cream and 100% ointment. These results suggest that a single application of an emollient when soaked and dried into a fabric is not removed by a single wash at 30, 40 or 60°C. Instead, the residue remains a persistent potential fire risk and, its high paraffin content presents an additional fire risk via contamination of other fabrics.

An original, innovative, high-throughput method based on attenuated total reflectance - Fourier’s transform infrared (ATR-FTIR) spectroscopy has been developed for the proof-of-concept discrimination of fibre-type from drug-type Cannabis sativa L. inflorescences. The cannabis sample is placed on the instrument plate and analysed without any previous sample pretreatment step. In this way, a complete analysis lasts just a few seconds, the time needed to record an ATR-FTIR spectrum. The method was calibrated and cross-validated using data provided by liquid chromatography - tandem mass spectrometry (LC–MS/MS) analysis of the different cannabis samples and carried out the statistical assays for quantitation. During cross-validation, complete agreement was obtained between ATR-FTIR and LC–MS/MS identification of the cannabis chemotype. Moreover, the method has proved to be capable of quantifying with excellent accuracy (75–103 % vs. LC–MS/MS) seven neutral and acidic cannabinoids (THC, THCA, CBD, CBDA, CBG, CBGA, CBN) in inflorescences from different sources. The extreme feasibility and speed of execution make this ATR-FTIR method highly attractive as a proof-of-concept for a possible application to quality controls during pharmaceutical product manufacturing, as well as on-the-street cannabis controls and user counselling.

Facial creams are considered to be essential beauty items and are used by both females and males on an everyday basis. These can be encountered as an evidentiary material in criminal investigations, particularly in cases related to sexual and physical assaults against women. These are found in trace amounts and therefore their analysis is difficult and also, it must be through non-destructive methods. In the present work ATR-FTIR spectroscopy was employed for the discrimination of 57 samples of face creams out of which 31 were non-herbal and 26 were from herbal category. Visual analysis of the obtained Spectra was done for discrimination purposes but the method was prone to human error and laborious too. The spectroscopic results were analyzed with PCA (Principal Component Analysis) and PLS-DA (Partial least square discriminant analysis) methods. A segregation of samples was seen in the PCA plots to some extent. The class separation and prediction of the samples was performed using PLS-DA method. A good classification was achieved between herbal and non-herbal samples using PLS-DA method. Further, validation of the model was also performed by testing 10 unknown samples.

Organic food consumption has increased significantly over time. This contributes to the increased demand and price of this kind of food. Among the organic products, cinnamon stands out for its characteristic flavor and bioactive compounds. Thus, the work aimed to verify the potentials of attenuated total reflectance Fourier transform mid-infrared spectroscopy (ATR-FT-MIR) coupled with Parallel Factor Analysis (PARAFAC) for evaluation of cinnamon organic samples. As result, the proposal is feasible in the differentiation of organic cinnamon powder, in which ATR-FT-MIR coupled with PARAFAC showed the differentiation of organic from non-organic ones on the scores mode, the precision at repeatability level on one loading mode, and the spectral region, on the other loading mode, above 2600 cm−1 was related to the differentiation of the organic and non-organic samples.

In this study, we found for the first time that macrosomal newborns were associated with lower protein density when mothers with GDM were analyzed by infrared ATR-FTIR (Attenuated Total Reflection Fourier Transform) spectroscopy, and the Genetic Algorithm (GA) mathematical model associated with Linear Discriminant Analysis (LDA). This is a case-control study, comprised of a total of 49 newborns from mothers with GDM compared with 45 newborns from mothers without GDM. The evaluated neonatal outcomes were: type of delivery, prematurity, weight in relation to gestational age, apgar, macrosomia, and head/chest perimeter. Furthermore, we correlated the presence of these neonatal adverse effects with the density of proteins in GDM. The neonatal outcomes observed in newborns of mothers with GDM showed prematurity (p = 0.018), minimum head circumference (p = 0.027), abdominal circumference (p