Peak detection of untargeted liquid chromatography-high resolution mass spectrometry (LC-HRMS) data is a key step to identify the metabolic status of the drugable chemicals and extracts from functional foods or herbs. Nevertheless, the existing appro...
Journal of agricultural and food chemistry
Jul 20, 2022
The identification of migrates from food contact materials (FCMs) is challenging due to the complex matrices and limited availability of commercial standards. The use of machine-learning-based prediction tools can help in the identification of such c...
Unsymmetrical dimethylhydrazine (UDMH) is a toxic and environmentally hostile compound that was massively introduced to the environment during previous decades due to its use in the space and rocket industry. The compound forms multiple transformatio...
Journal of the American Society for Mass Spectrometry
May 11, 2022
Drug metabolite identification is a bottleneck of drug metabolism studies due to the need for time-consuming chromatographic separation and structural confirmation. Ion mobility-mass spectrometry (IM-MS), on the other hand, separates analytes on a ra...
Machine learning has been an integral part of interpreting data from mass spectrometry (MS)-based proteomics for a long time. Relatively recently, a machine-learning structure appeared successful in other areas of bioinformatics, Transformers. Furthe...
Preprocessing of liquid chromatography-mass spectrometry (LC-MS) raw data facilitates downstream statistical and biological data analyses. In the case of targeted LC-MS data, consistent recognition of chromatographic peaks is a main challenge, in par...
DeepResolution (Deep learning-assisted multivariate curve Resolution) has been proposed to solve the co-eluting problem for GC-MS data. However, DeepResolution models must be retrained when encountering unknown components, which is undoubtedly time-c...
The differentiation of positional isomers is a well established analytical challenge for forensic laboratories. As more novel psychoactive substances (NPSs) are introduced to the illicit drug market, robust yet efficient methods of isomer identificat...
We integrated untargeted serum metabolomics using high-resolution mass spectrometry with data analysis using machine learning algorithms to accurately detect early stages of the women specific cancers of breast, endometrium, cervix, and ovary across ...
Identifying the molecular systems and proteins that modify the progression of Alzheimer's disease and related dementias (ADRD) is central to drug target selection. However, discordance between mRNA and protein abundance, and the scarcity of proteomic...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.