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The integration of machine learning (ML) with vibrational spectroscopy has revolutionized the food industry, advancing the ways food quality, authenticity, and safety are analyzed. ML methods, including traditional approaches such as support vector machines (SVMs) and partial least squares regression (PLSR), and advanced deep learning techniques like neural networks (NNs), enable the efficient and precise processing of complex multivariate datasets. Vibrational spectroscopy methods-near-infrared (NIR), mid-infrared (MIR), and Raman spectroscopy- are non-destructive, versatile, and provide detailed molecular insights. The synergy between ML and these spectroscopic techniques has significantly enhanced capabilities for identifying adulterants, quantifying quality indicators, and detecting contaminants in food products. CNNs analyze spectral data to classify products, identify spoilage, and verify food origins, while RNNs excel in capturing sequential spectral patterns for monitoring storage conditions. Portable spectrometers integrated with ML algorithms offer real-time, on-site food analysis, streamlining quality assessments and safety protocols. Despite challenges such as data variability, limited labeled datasets, and the interpretability of deep learning models, advancements in ML, including data augmentation and transfer learning, are addressing these limitations. The combination of ML and vibrational spectroscopy represents a transformative leap for the food industry, providing innovative solutions to global challenges in food security, quality control, and sustainability. As these technologies continue to evolve, they promise to drive significant improvements in food analysis, ensuring safer and higher-quality food products worldwide.
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http://dx.doi.org/10.1016/bs.afnr.2025.04.001 | DOI Listing |
J Phys Chem Lett
September 2025
Center for Science at Extreme Conditions (CSEC) and the School of Physics and Astronomy, The University of Edinburgh, EH9 3JZ Edinburgh, United Kingdom.
Through high-pressure diamond anvil cell experiments, we report the synthesis of two novel potassium superhydrides (KH-I and KH-II) and investigate their structural and vibrational properties via synchrotron X-ray powder diffraction and Raman spectroscopy, complemented by density functional theory (DFT) calculations. Above 17 GPa at room temperature, KH-II and H react to form KH-I; this reaction can be accelerated with temperature. KH-I possesses a face-centered-cubic () potassium sublattice with a slight rhombohedral distortion (space group 3̅).
View Article and Find Full Text PDFAnal Chem
September 2025
Department of Bioengineering, University of Illinois Urbana-Champaign, Urbana, Illinois 61801, United States.
Infrared (IR) spectroscopic imaging combines the molecular specificity of vibrational spectroscopy with imaging capabilities of microscopy, potentially allowing for simultaneous quantitative observations of drugs and cellular response. However, accurately quantifying drug concentration within changing cells is complicated by the overlap between exogenous molecules' and native cellular spectra. Here, we address this challenge by developing a derivative of the widely used chemotherapeutic doxorubicin as a spectral bioprobe (DOX-IR) using a strongly absorbing metal-carbonyl moiety [(Cp)Fe(CO)].
View Article and Find Full Text PDFLuminescence
September 2025
Department of Physics, Saveetha Engineering College (Autonomous), Chennai, Tamilnadu, India.
The iron nickel magnesium tetra-oxide (FeNiMgO) nanocomposites (NCs) first reported in this article were synthesized using the sol-gel method. For investigation using powder X-ray diffraction (PXRD), the presence of a cubic structure is confirmed. In Raman spectroscopy, the vibrational modes are investigated.
View Article and Find Full Text PDFJ Chem Phys
September 2025
Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang Province 310027, China.
Sum-frequency generation vibrational spectroscopy (SFG-VS) has been well-established as a unique spectroscopic probe to interrogate the structure, interaction, and dynamics of molecular interfaces, with sub-monolayer sensitivity and broad applications. Sub-1 cm-1 High-Resolution Broadband SFG-VS (HR-BB-SFG-VS) has shown advantages with high spectral resolution and accurate spectral line shape. However, due to the lower peak intensity for the long picosecond pulse used in achieving sub-wavenumber resolution in the HR-BB-SFG-VS measurement, only molecular interfaces with relatively strong signal have been studied.
View Article and Find Full Text PDFJ Phys Chem Lett
September 2025
Pacific Northwest National Laboratory, Richland, Washington 99354, United States.
Water-ion interactions govern the physicochemical properties of aqueous solutions, impacting the structure of the hydrogen bonding network and ion diffusivities. To elucidate these effects under alkaline conditions relevant to diverse application spaces, we examined NaOD-DO solutions using two-dimensional infrared spectroscopy (2D-IR), small-angle X-ray scattering (SAXS), and nuclear magnetic resonance spectroscopy (NMR). Vibrational energy transfer between the donor anion SeCN, used as a 2D-IR probe, and the acceptor anion OD was used to track the average separation distance of ions in the DO solutions, while SAXS and NMR experiments measured the structure of the bulk DO solvent.
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