Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Apr 19, 2025
Spectroscopic data often contain artifacts or noise related to the sample characteristics, instrumental variations, or experimental design flaws. Therefore, classifying the raw data is not recommended and might lead to biased results. Nevertheless, m...
The fermentation of Candida utilis has become a cost-effective and high-yield process, characterized by its high nutritional value, high productivity, and short fermentation time. To efficiently and comprehensively monitor the fermentation process of...
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...
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...
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...
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...
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...
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...
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...
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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