SIGNIFICANCE: Label-free multimodal imaging methods that can provide complementary structural and chemical information from the same sample are critical for comprehensive tissue analyses. These methods are specifically needed to study the complex tum...
Forensic entomology plays an important role in medicolegal investigations by using insects, primarily flies, to estimate the time of colonization. This estimation relies on the development of the flies found at the (death) scene and can be affected (...
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...
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
39756131
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...
The journal of physical chemistry letters
39966082
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
39960872
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
39951500
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
40179770
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...
Journal of chemical information and modeling
40108114
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...