AIMC Topic: Spectrophotometry, Infrared
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Detection of Unlabeled Polystyrene Micro- and Nanoplastics in Mammalian Tissue by Optical Photothermal Infrared Spectroscopy.
Analytical chemistry
Aug 1, 2025
In this study, we investigate the efficacy of optical photothermal infrared (O-PTIR) spectroscopy, also known as mid-infrared photothermal (MIP) microscopy, for label-free and nondestructive detection of micro- and nanoplastics (MNPs) down to diamete...
Compositional analysis of alternative protein blends using near and mid-infrared spectroscopy coupled with conventional and machine learning algorithms.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Mar 25, 2025
The non-invasive real-time analysis of the composition of alternative, plant-based protein sources is important to control high moisture extrusion processes and ensure the quality and texture of the final extrudates used in the elaboration of meat an...
Unsupervised Machine Learning-Based Image Recognition of Raw Infrared Spectra: Toward Chemist-like Chemical Structural Classification and Beyond Numerical Data.
Journal of chemical information and modeling
Mar 19, 2025
Recent advances in artificial intelligence have significantly improved spectral data analysis. In this study, we used unsupervised machine learning to classify chemical compounds based on infrared (IR) spectral images, without relying on prior chemic...
Stratified quantitative analysis of the penetration of active ingredients in the skin by infrared spectroscopic imaging.
Talanta
Mar 1, 2025
A stratified quantitative analysis method for active ingredients in the skin was developed by integrating microscopic infrared spectroscopy, chemometrics, and machine learning. Hierarchical clustering of the stratum corneum, active epidermis, and der...
Deep Learning Protocol for Predicting Full-Spectrum Infrared and Raman Spectra of Polypeptides and Proteins Using All-Atom Models.
The journal of physical chemistry letters
Feb 18, 2025
Infrared (IR) spectroscopy and Raman spectroscopy are powerful tools for probing protein and peptide structures due to their capability to provide molecular fingerprints. As a popular spectral simulation method, the quantum chemistry (QC) calculation...
A Machine-Learned "Chemical Intuition" to Overcome Spectroscopic Data Scarcity.
Journal of chemical information and modeling
Feb 17, 2025
Machine learning models for predicting IR spectra of molecular ions (infrared ion spectroscopy, IRIS) have yet to be reported owing to the relatively sparse experimental data sets available. To overcome this limitation, we employ the Graphormer-IR mo...
AI protocol for retrieving protein dynamic structures from two-dimensional infrared spectra.
Proceedings of the National Academy of Sciences of the United States of America
Feb 14, 2025
Understanding the dynamic evolution of protein structures is crucial for uncovering their biological functions. Yet, real-time prediction of these dynamic structures remains a significant challenge. Two-dimensional infrared (2DIR) spectroscopy is a p...
Optimized machine learning approaches to combine surface-enhanced Raman scattering and infrared data for trace detection of xylazine in illicit opioids.
The Analyst
Feb 10, 2025
Infrared absorption spectroscopy and surface-enhanced Raman spectroscopy were integrated into three data fusion strategies-hybrid (concatenated spectra), mid-level (extracted features from both datasets) and high-level (fusion of predictions from bot...
Rapid identification of horse oil adulteration based on deep learning infrared spectroscopy detection method.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Dec 30, 2024
As a natural oil, horse oil has unique biological activity ingredients and therapeutic characteristics, which has important application value and market potential in healthcare, food, skin care and other fields. However, fraud is rampant in the horse...
Machine Learning Approaches for the Fusion of Near-Infrared, Mid-Infrared, and Raman Data to Identify Cartilage Degradation in Human Osteochondral Plugs.
Applied spectroscopy
Nov 8, 2024
Vibrational spectroscopy methods such as mid-infrared (MIR), near-infrared (NIR), and Raman spectroscopies have been shown to have great potential for in vivo biomedical applications, such as arthroscopic evaluation of joint injuries and degeneration...
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