Critical review on in silico methods for structural annotation of chemicals detected with LC/HRMS non-targeted screening

H Hupatz, I Rahu, WC Wang, P Peets, EH Palm… - Analytical and …, 2024 - Springer
Non-targeted screening with liquid chromatography coupled to high-resolution mass
spectrometry (LC/HRMS) is increasingly leveraging in silico methods, including machine …

[HTML][HTML] Trend in Pharmaceutical Effluent Discharge and Management using Microorganisms

LA Adetunde, OO Osemwegie, BA Akinsanola… - Environmental …, 2025 - Elsevier
Recent rising population has been matched by a corresponding increase in pharmaceutical
companies and products worldwide. Pharmaceutical effluents are causing unprecedented …

Structural Elucidation of Agrochemical Metabolic Transformation Products Based on Infrared Ion Spectroscopy to Improve In Silico Toxicity Assessment

MJA Vink, J Alarcan, J Martens, WJ Buma… - Chemical research in …, 2023 - ACS Publications
Toxicological assessments of newly developed agrochemical agents consider chemical
modifications and their metabolic and biotransformation products. To carry out an in silico …

A Machine-Learned “Chemical Intuition” to Overcome Spectroscopic Data Scarcity

CMK Stienstra, T van Wieringen, L Hebert… - Journal of Chemical …, 2024 - ACS Publications
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 …