Early and NoninvasiveBird Gender Identification byATR-FTIR Spectra Coupled with a Randon Forest Algorithm

Using ATR-FTIR spectra and convolutional neural networks for characterizing mixed plastic waste

We present a convolutional neural network (CNN) framework for classifying different types of plastic materials that are commonly found in mixed plastic waste (MPW) streams. The CNN framework uses experimental ATR-FTIR (attenuated total reflection-Fourier transform infrared spectroscopy) spectra to classify ten different plastic types. We show that the approach reaches accuracies of over 87% and that some plastic types can be perfectly classified.

Attenuated total reflectance Fourier-transform infrared spectroscopy (ATR-FTIR) is an essential tool for the analysis of bituminous binders due to its cost-effectiveness, user-friendliness, and non-destructive nature. However, its effectiveness is often hampered by challenges such as non-informative regions, lack of standardized analysis methods, and inconsistent baselines in spectral data. Addressing these challenges, this study aims to comprehensively evaluate the impact of various data pre-processing (DP) methods on ATR-FTIR spectra from diverse bituminous binder types, sources, and aging conditions. Using partial least squares-discriminant analysis (PLSDA) classification, the study assesses the effectiveness of baseline correction, normalization, and their combinations. The methodology involves analyzing peak areas, indices, entire spectra, and first derivative spectra to determine the most effective pre-processing strategies. Key findings reveal that the effectiveness of DP methods is influenced by the classification goals, characteristics of the spectral dataset, and the specific methods employed for input data preparation. The study demonstrates that using entire spectra or their first derivatives leads to higher classification accuracy compared to indices or specific spectral peak areas. The choice between peak area and indices calculation methods should align with the study’s objectives. For efficient and rapid selection of DP methods, tools like PLSDA are recommended. Among the normalization methods, normalization to constant vector length (NCV), normalization to change the maximum to 1 (NMO), robust scaling (RS), and normalization to sum (NTS) are suitable for peak area or indices-based classification. For entire spectra and their first derivatives, NTS, NCV, autoscaling (AS), pareto scaling (PS), and standard normal variate (SNV) methods are recommended. Regarding baseline correction, Adaptive Smoothness Penalized Least Squares (aspls) is suitable for studies focusing on gradual material changes, such as multi-level aging studies, but not for additive detection studies. The findings of this study provide valuable insights and practical recommendations for selecting appropriate DP methods, thereby enhancing the classification accuracy and reliability of ATR-FTIR spectral analysis of bituminous binders. This contributes significantly to the design of experiments, reduces operational risks, and optimizes resource utilization in the field.

Strategy for identification of new psychoactive substances in illicit samples using attenuated total reflectance infrared spectroscopy

Nanoscale investigation of the interaction of colistin with model phospholipid membranes by Langmuir technique, and combined infrared and force spectroscopies

Gray cotton fabric shows hydrophobic characteristics due to presence of non-cellulosic impurities in outermost layers of cotton fiber. In the present study, atmospheric pressure plasma treatment for the removal of the non-cellulosic impurities from gray cotton fabric is investigated. Gray cotton fabric is treated with air dielectric barrier discharge at different time interval, and characterized by attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) and scanning electron microscopy (SEM). Different species formed in plasma are identified using optical emission spectroscopy. The results clearly show that the plasma treatment improves wettability of gray cotton which is due to the removal of non-cellulosic impurities and due to the formation of polar carboxylate group. Removal of wax after plasma treatment is clearly reflected in ATR-FTIR spectra as disappearance of symmetric and asymmetric stretching of alkyl group at 2852.24 and 2917.81 cm−1. Further, ATR-FTIR spectroscopy provides a fast and satisfactory assessment of removal of impurities from cotton surface when untreated and plasma-treated cotton fabric is exposed to HCl vapor and subsequently spectra are collected. We observed a strong carboxyl peak is induced at 1749 cm−1 in case of untreated cotton. While for plasma-treated cotton fabrics substantial variation in the intensity of 1641 and 1749 cm−1 peak is observed with increase in plasma treatment time. The morphological changes observed by SEM are in accordance with ATR-FTIR results. The results are compared with conventionally (alkaline scouring) treated cotton fabric. The study reveals that atmospheric pressure plasma has potential to become dry and environment friendly process to improve wettability of gray cotton fabric.

The adsorption of phenol, an aromatic compound with a hydrogen-bonding group, onto a silica surface in cyclohexane was investigated by colloidal probe atomic force microscopy (AFM), attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR), and adsorption isotherm measurements. ATR-FTIR measurements on the silica surface indicated the formation of surface macroclusters of phenol through hydrogen bonding. The ATR-FTIR spectra were also measured on the H-terminated silicon surface to observe the effect of the silanol groups on the phenol adsorption. The comparison of the ATR-FTIR spectra for both the silicon oxide and H-terminated silicon surfaces proved that the silanol groups are necessary for the formation of phenol clusters on the surface. The surface force measurement using colloidal probe AFM showed a long-range attraction between the two silica surfaces in phenol-cyclohexane mixtures. This long-range attraction resulted from the contact of the adsorbed phenol layers for the phenol concentrations below 0.6 mol %, at which no significant phenol clusters formed in the bulk solution. The attraction started to decrease at 0.6 mol % phenol due to the exchange of the phenol molecules between the clusters in the bulk phase and on the surface. The surface density of phenol in the adsorbed layer was calculated on the basis of the long-range attraction and found to be much smaller than the liquid phenol density. The plausible structure of the adsorbed phenol layer was drawn by referring to the crystal structure of the bulk phenol and orientation of the phenol molecules on the surface, estimated by the dichroic analysis of ATR-FTIR spectroscopy. The investigation of the phenol adsorption on the silica surface in a nonpolar solvent using this novel approach demonstrated the effect of the aromatic ring on the surface packing density.

Current interest by the food industry in exploring reformulation options that lower the content of trans fat in edible fats and oils requires methods to accurately measure low levels of trans fat. In the present study, the quantitation of trans fat in 25 edible fat and oil samples was evaluated using two current analytical approaches, attenuated total reflection-Fourier transform infrared spectroscopy (ATR-FTIR), and gas chromatography with flame ionization detection (GC-FID) according to Official Methods of the American Oil Chemists' Society. Significant differences between the ATR-FTIR and reference GC-FID quantitations were found for samples with a trans fat content <2% of total fat. These discrepancies could be explained, in part, by the presence of certain oil constituents (e.g., vitamins, carotenoids, high levels of saturated fat) that produced absorbance bands at or near 966 cm(-1) in the ATR-FTIR spectra, a region that was previously identified as being characteristic of isolated trans double bonds. Results demonstrate that the natural content of such oil constituents could result in significant overestimations of trans fat when ATR-FTIR is used to analyze edible fats and oils with a trans fat content <2% of total fat.

The functional group content and the ionic state of functional groups present on a series of surface modified poly(tetrafluoroethylene/hexafluoropropylene) (FEP) copolymers were characterized by electron spectroscopy for chemical analysis (ESCA), contact angle, and attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR). Additionally, after a protein was preadsorbed on these surfaces, in vitro cell (monocyte) adhesion and activation were analyzed. The two proteins in this study were fibrinogen and immunoglobulin-G (IgG). Four modified FEP surfaces were prepared with increasing concentration of carboxyl groups relative to amide groups; ESCA was used to quantify the functional group content. To characterize the ionic state of the functional groups at physiological pH (7.1), the ATR-FTIR spectra were collected at various pH levels. Collectively, the contact angle, ESCA, and ATR-FTIR results suggested that the amide groups were unprotonated and the carboxyl groups were ionized at the physiological pH. The results from the in vitro studies showed that on the fibrinogen preadsorbed surfaces, monocyte adhesion was higher and monocyte activation was lower on the three surfaces that contained carboxyl groups compared to the FEP surface that had only amide groups. Conversely, the results indicated that the surface chemistry had no significant effect on monocyte adhesion or activation on the IgG preadsorbed surfaces. © 1995 John Wiley & Sons, Inc.

This data in brief article summarizes structural data obtained from monocomponent melt-spun and offline drawn poly(ethylene terephthalate) (PET) monofilaments, as well as from melt-spun bicomponent core-sheath PET-polyamide 6 (PA6) filaments. The diameters of the single filaments range from 27 µm to 79 µm. Presented analysis techniques and results thereof are (i) Raman mapping of filament cross-sections: 2D maps of peak positions, widths, peak area ratios; (ii) attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR): ATR-FTIR spectra and extraction of surface crystallinity; (iii) wide-angle x-ray diffraction (WAXD): WAXD patterns and extraction of average crystallinity; (iv) small-angle x-ray scattering (SAXS): SAXS patterns and determined crystallite sizes and long-spacings; (v) differential scanning calorimetry (DSC): thermograms and extracted average crystallinity as well as thermal properties; (vi) atomic force microscopy (AFM): AFM image of the surface of an embedded fiber cross-section. For more information, see the publication by E. Perret et al. 'High-resolution 2D Raman mapping of mono- and bicomponent filament cross-sections' [1].

Numerous industries produce oily wastewater, significantly impacting human health and the environment. Effective treatment technologies are essential to manage and mitigate the impacts of oily wastewater discharge. Forward osmosis (FO) process is a promising membrane process for oily wastewater treatment. It is less prone to fouling and require lower energy inputs compared to traditional pressure-driven processes. Polymeric membranes have shown promising applications in FO process. However, their intrinsic hydrophobicity leads to severe fouling, which significantly deteriorates their separation performance. To overcome these challenges, surface modifications are essential for improving the performance of polymeric membranes. This work focuses on the development of a thin film nanocomposite (TFN) membrane that combines polysulfone (PSf) and polyvinylpyrrolidone (PVP) with graphene oxide (GO) for the purification of oily wastewater. The characterisation of nanoparticles (NPs) is undertaken by using zeta potential (ZP) and attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR). ZP results of nanoparticles, show that the PVP-modified GO NPs has higher value of -41 mV than GO NPs, confirming greater dispersibility. The disappearance of the peak at 1732 cm−1 in the ATR-FTIR spectra of PVP-GO nanoparticles, compared to GO, indicates that some of the oxygen-containing functional groups of GO have been modified during the preparation of PVP-GO, and new chemical bonds have formed. The resultant membrane properties are characterised using several analytical tools, including ATR-FTIR, field emission scanning electron microscopy (FESEM), and atomic force microscopy (AFM). The peak at around 3382 cm-1 and the increasing intensity at 1758 cm-1 in the ATR-FTIR spectra confirm the presence of GO and PVP-GO NPs on the surface of TFC by confirming carbonyl and hydroxyl containing groups. The PA layer thickness was measured using ImageJ software in FESEM results, which shows 317 nm, 240 nm and 137 nm thicknesses for TFC, TFN and TFN-1 FO membranes, respectively. Moreover, the AFM results confirm the minimum roughness of TFN-1 compared to TFC and TFN. This study demonstrated that the use of PVP-GO nanoparticles to modify FO membranes significantly enhances their performance. The improved dispersibility of these nanoparticles and the resulting augmented hydrophilicity contribute to higher water flux and better fouling resistance.

Mechanical and surface chemical analysis of retrieved breast implants from a single centre

It is essential to clarify the structures and interactions of amino acids surrounding the Mn cluster in photosystem II (PSII) to understand the molecular mechanism of photosynthetic oxygen evolution. In this study, polarized attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) was applied for the first time to PSII to investigate the orientation of carboxylate groups coupled to the oxygen-evolving Mn cluster. PSII membranes from spinach were oriented on the surface of a silicon ATR crystal, and flash-induced polarized ATR-FTIR difference spectra for the S(1) --> S(2) transition (S(2)/S(1) spectra) were obtained. The distribution of membrane orientations by mosaic spread was estimated from the semiquinone CO peak in polarized Q(A)(-)/Q(A) difference spectra recorded using the same oriented sample by buffer exchange. The orientations of carboxylate groups coupled to the Mn cluster were estimated from the dichroic ratios of the symmetric COO(-) bands in the polarized S(2)/S(1) ATR-FTIR spectra. We found that most of the carboxylate groups perturbed during the S(1) --> S(2) transition, due to direct ligation to the Mn cluster or though a hydrogen bond network, have orientations in a relatively narrow angle range of 34-48 degrees with respect to the membrane normal. Implications of the obtained orientations and the changes upon formation of S(2) are discussed on the basis of the information from previous FTIR studies and the X-ray structures. The results in this study show that polarized ATR-FTIR difference spectroscopy is a fruitful method for investigating the orientations and their reaction-induced changes in redox cofactors and coupled amino acid side chains in photosynthetic proteins.

We have prepared high-quality, densely packed, self-assembled monolayers (SAMs) of carboxy-terminated alkyl chains on Si(111). The samples were made by thermal grafting of methyl undec-10-enoate under an inert atmosphere and subsequent cleavage of the ester functionality to disclose the carboxylic acid end-group. X-ray photoelectron spectroscopy (XPS) and grazing incidence X-ray diffraction (GIXD) indicate a surface coverage of about 50% of the initially H-terminated sites. In agreement, GIXD implies a rectangular unit mesh of 6.65 and 7.68 Å side lengths, containing two molecules in a regular zigzag-like substitution pattern for the ester- and carboxy-terminated monolayer. Hydrolysis of the remaining H-Si(111) bonds at the surface furnished HO-Si(111) groups according to XPS and attenuated total reflection Fourier-transform infrared spectroscopy (ATR-FTIR) studies. The amide-terminated alkyl SAM on Si(111) assembled in a 2-(6-chloro-1H-benzotriazol-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate (HCTU)-mediated one-pot coupling reaction under an inert atmosphere, whereby the active ester forms in situ prior to the reaction with an amino-functionalized photoswitchable fulgimide. ATR-FTIR and XPS studies of the fulgimide samples revealed closely covered amide-terminated SAMs. Reversible photoswitching of the headgroup was read out by applying XPS, ATR-FTIR, and difference absorption spectra in the mid-IR. In XPS, we observed a reversible breathing of the amide/imide C1s and N1s signals of the fulgimide. The results demonstrate the general suitability of HCTU as a reagent for amide couplings to carboxy-terminated alkyl SAMs and the on-chip functionalization toward photoswitchable Si(111) surfaces.

ATP-binding cassette (ABC) transporters constitute a large class of molecular pumps whose central role in chemotherapy resistance has highlighted their clinical relevance. We investigated whether the lipid composition of the membrane affects the function and structure of HorA, a bacterial ABC multidrug transporter. When the transporter was reconstituted in a bilayer where phosphatidylethanolamine (PE), the main lipid of the bacterial membrane, was replaced with phosphatidylcholine (PC), ATP hydrolysis and substrate transport became uncoupled. Although ATPase activity was maintained, HorA lost its ability to extrude the prototypical substrate Hoechst33342. Attenuated Total Reflection-Fourier Transform Infrared spectroscopy (ATR-FTIR) revealed that, although the secondary structure of the protein was unaffected, the orientation of the transmembrane helices (TM) was modified by the change in lipid composition. The orientation of the backbone carbonyls indicated that the helices opened wider in PE versus PC-containing liposomes, with 10 degrees difference. This was supported by hydrogen/deuterium exchange studies showing increased protection of the backbone from the solvent in PC-containing liposomes. Electron Paramagnetic Resonance was used to further probe the structural change. In the PC-containing liposomes we observed increased mobility of the spin label in TM4, along with increased exposure to molecular oxygen, used as a hydrophobic quencher. This indicates that the lipid change induced modification of the orientation of TM4, exposing Cys-180 to the lipid phase. The lipid composition of the bilayer thus modulates the structure of HorA, and in turn its ability to extrude its substrates.