Journal of chemical information and modeling
Dec 17, 2025
Infrared (IR) spectroscopy is a broadly used tool to solve the molecular structures of unknown compounds. Though the theory of generating IR spectra from molecules is well established, the inverse problem of solving molecular structures from given sp...
Proceedings of the National Academy of Sciences of the United States of America
Nov 25, 2025
Protein misfolding plays a central role in diseases such as Alzheimer's disease, Parkinson's disease, type 2 diabetes, and transthyretin amyloidosis (ATTR), often driven by specific aggregation-prone segments such as A and A of amyloid-42 (A42), -Syn...
The age structure and dynamics of mosquito populations are crucial for understanding their ability to spread diseases and assessing the effectiveness of anti-mosquito control measures. However, available methods to age-grade mosquito populations are ...
Infrared spectroscopy enables rapid and non-destructive characterization of chemical and material properties, yet effective analysis typically requires workflows involving preprocessing, variable selection, and modeling. The construction and optimiza...
Understanding biomolecular function at the atomic scale requires detailed insight into the structural changes underlying dynamic processes. Vibrational infrared (IR) spectroscopy─when paired with biomolecular simulations and quantum-chemical calculat...
Myocardial ischemia is a core pathological mechanism in diverse fatal diseases and can be triggered by multiple factors. Diagnosing early myocardial ischemia (EMI) caused by nontraditional factors (e.g., drugs or stress) remains challenging due to su...
Infrared spectroscopy of macroscopic samples can be calibrated against reference analysis, such as lipid profiles acquired by gas chromatography, and serve as a fast, low-cost, quantitative analytical method. Calibration of infrared microspectroscopi...
Journal of chemical information and modeling
Sep 9, 2025
The development of low-cost, high-performance materials with enhanced transparency in the long-wavelength infrared (LWIR) region (800-1250 cm/8-12.5 μm) is essential for advancing thermal imaging and sensing technologies. Traditional LWIR optics rely...
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...
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Jul 1, 2025
PURPOSE: Machine-learning-powered label-free infrared spectroscopic methods offer significant potential for diagnostic and biomedical applications. However, their applications have been limited by spectral noise, where critical features are often obs...
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