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...
The characterization of aqueous sugar solutions using optical techniques offers a non-invasive, rapid, and reagent-free approach for concentration monitoring in both analytical and environmental contexts. In this study, aqueous D-glucose solutions at...
This work uses UV-Vis-NIR spectroscopy (200-1700 nm), spectral preprocessing, principal component analysis (PCA), and machine learning (ML) to identify and quantify formalin adulteration in cow and buffalo milk. Formalin was added to milk at various ...
The detection of trace isoprene in breath provides a noninvasive method for lung cancer diagnosis. However, the presence of interfering components and the parts per billion (ppb) concentration levels of isoprene in breath complicate detection. In thi...
This study developed an effective approach for discriminating geographical origins of Duhuo samples using non-targeted UPLC chromatograms and UV-Vis spectrogram images combined with a two-dimensional convolution neural network (2D-CNN). For compariso...
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Apr 9, 2025
To achieve rapid, cost-efficient, convenient and accurate detection of five clinical serum biochemical indexes, namely glucose (GLU), triglycerides (TG), total cholesterol (TC), total protein (TP) and albumin (ALB), ultraviolet-visible-near infrared ...
In the present study, a simple, rapid and cost-effective analytical method was developed for the simultaneous determination of three commonly prescribed cardiovascular drugs: propranolol, rosuvastatin and valsartan. The method employed artificial neu...
We demonstrate the feasibility of machine-learning aided UV absorbance spectroscopy for in-process microbial contamination detection during cell therapy product (CTP) manufacturing. This method leverages a one-class support vector machine to analyse ...
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Jan 2, 2025
This study elucidates the utility and efficacy of UV-visible spectroscopy for the detection and characterization of biological contaminants within microalgae cultures, augmented by machine learning algorithms. Biological contamination, exemplified by...
Groundnut oil is known as a good source of essential fatty acids which are significant in the physiological development of the human body. It has a distinctive fragrant making it ideal for cooking which contribute to its demand on the market. However...
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