Journal of chemical information and modeling
Dec 27, 2025
This study integrates principal component analysis (PCA) with random forest (RF) modeling to present an enhanced machine learning framework for predicting gas-phase vacuum ultraviolet/ultraviolet (VUV/UV) absorption spectra. This method overcomes a s...
Frequency-dependent impedance spectroscopy in combination with machine learning offers a powerful strategy for discriminating among gas species using mutually interacting semiconductor metal oxide (SMO) gas sensors. In this study, 0.3 at% platinum-lo...
Gas-insulated switchgear (GIS) systems extensively employ sulfur hexafluoride (SF) as an insulating medium and are widely deployed in modern power systems. Under partial discharge (PD) conditions, SF decomposes to generate hazardous byproducts such a...
Urban gas accidents pose significant threats to public safety and urban infrastructure, with traditional hazard identification methods often relying on manual inspections and experience-based judgments, leading to incomplete or inconsistent results. ...
The development of low-power, sensitive, and selective gas sensors capable of detecting and differentiating toxic gases is pivotal for safety and environmental monitoring. This paper describes a chemiresistive sensor array comprising a series of thre...
Gas sensing is vital for environmental monitoring, safety, and healthcare. This review highlights the role of noncovalent interactions, hydrogen bonding, π-π stacking, and electrostatic forces in enhancing the sensitivity and selectivity of metal-coo...
The development of sensors for monitoring breath acetone, a key biomarker for ketosis in diabetes mellitus, represents a critical frontier in medical diagnostics, promising a painless alternative to invasive blood tests. This review provides a compre...
Accurately distinguishing gases with nearly identical molecular structures─such as nitric oxide (NO) and nitrogen dioxide (NO)─remains challenging for conventional sensors. We report a palm-sized (5 cm × 5 cm) electronic nose that integrates an ultra...
In vitro gas production (GP) is commonly used to evaluate ruminant feed, yet its accurate interpretation requires robust mathematical modeling. This study systematically explores a wide array of nonlinear models to explain GP dynamics across various ...
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