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Critical review on in silico methods for structural annotation of chemicals detected with LC/HRMS non-targeted screening
Non-targeted screening with liquid chromatography coupled to high-resolution mass
spectrometry (LC/HRMS) is increasingly leveraging in silico methods, including machine …
spectrometry (LC/HRMS) is increasingly leveraging in silico methods, including machine …
[HTML][HTML] Trend in Pharmaceutical Effluent Discharge and Management using Microorganisms
Recent rising population has been matched by a corresponding increase in pharmaceutical
companies and products worldwide. Pharmaceutical effluents are causing unprecedented …
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
Toxicological assessments of newly developed agrochemical agents consider chemical
modifications and their metabolic and biotransformation products. To carry out an in silico …
modifications and their metabolic and biotransformation products. To carry out an in silico …
A Machine-Learned “Chemical Intuition” to Overcome Spectroscopic Data Scarcity
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 …
spectroscopy, IRIS) have yet to be reported owing to the relatively sparse experimental data …