AIMC Topic: Chromatography, High Pressure Liquid

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Fingerprinting of Boletus bainiugan: FT-NIR spectroscopy combined with machine learning a new workflow for storage period identification.

Food microbiology
Food authenticity and food safety issues have threatened the prosperity of the entire community. The phenomenon of selling porcini mushrooms as old mixed with new jeopardizes consumer safety. Herein, nucleoside contents and spectra of 831 Boletus bai...

Machine learning-driven insights into retention mechanism in IAM chromatography of anticancer sulfonamides: Implications for biological efficacy.

Journal of chromatography. A
Machine learning (ML) tools offer new opportunities in drug discovery, especially for enhancing our understanding of molecular interactions with biological systems. This study develops a comprehensive quantitative structure-retention relationship (QS...

Purification of Pharmaceuticals via Retention Time Prediction: Leveraging Graph Isomorphism Networks, Limited Data, and Transfer Learning.

Journal of separation science
The design-make-test cycle for drug discovery is highly dependent on the purification of synthesized compounds. Prior to evaluation of suitability, ultrahigh-performance liquid chromatography is used for an initial standard analysis, where retention ...

Exploration of Active Substances and Its Potential Mechanism of Gancao Fuzi Decoction on Inflammatory Based on Metabolomics and Network Pharmacology.

Rapid communications in mass spectrometry : RCM
Gancao Fuzi decoction (GCFZT) is a traditional Chinese formula, which has been commonly used in clinical practice to treat inflammatory diseases. However, the active substance of GCFZT in the treatment of inflammation is not fully clarified. In this ...

Machine learning for predicting retention times of chiral analytes chromatographically separated by CMPA technique.

Journal of chromatography. A
Chiral mobile phase additive (CMPA) technique is an attractive method for chromatographic enantioseparation of chiral analytes. However, establishing chromatographic separation and analysis methods for given chiral analytes often requires extensive t...

Metabolomics and machine learning identify urine metabolic characteristics and potential biomarkers for severe Mycoplasma pneumoniae pneumonia.

Scientific reports
To study the differences in the urine metabolome between pediatric patients with severe Mycoplasma pneumoniae pneumonia (SMPP) and those with general Mycoplasma pneumoniae pneumonia (GMPP) via non-targeted metabolomics method, and potential biomarker...

An AI-driven strategy for active compounds discovery and non-destructive quality control in traditional Chinese medicine: A case of Xuefu Zhuyu Oral Liquid.

Talanta
The modernization and globalization of traditional Chinese medicine (TCM) face challenges such as unclear active compounds and inadequate quality control. Taking Xuefu Zhuyu Oral Liquid (XZOL) as an example, this study proposed an artificial intellig...

Compressed chromatographic fingerprint of Artemisiae argyi Folium empowered by 1D-CNN: Reduce mobile phase consumption using chemometric algorithm.

Journal of chromatography. A
INTRODUCTION: High-Performance Liquid Chromatography (HPLC) is widely used for its high sensitivity, stability, and accuracy. Nonetheless, it often involves lengthy analysis times and considerable solvent consumption, especially when dealing with com...

Benzoyl Chloride Derivatization Coupled With Liquid Chromatography-Mass Spectrometry for the Simultaneous Quantification of Molnupiravir and Its Metabolite β-d-N-hydroxycytidine in Human Plasma.

Journal of separation science
A sensitive and efficient method for simultaneous quantifying molnupiravir and its active metabolite β-d-N-hydroxycytidine in human plasma was developed by combining chemical derivatization with liquid chromatography-tandem mass spectrometry. Through...