Using fragmentation trees and mass spectral trees for identifying unknown compounds in metabolomics
Identification of unknown metabolites is the bottleneck in advancing metabolomics, leaving
interpretation of metabolomics results ambiguous. The chemical diversity of metabolism is …
interpretation of metabolomics results ambiguous. The chemical diversity of metabolism is …
SIRIUS 4: a rapid tool for turning tandem mass spectra into metabolite structure information
Mass spectrometry is a predominant experimental technique in metabolomics and related
fields, but metabolite structural elucidation remains highly challenging. We report SIRIUS 4 …
fields, but metabolite structural elucidation remains highly challenging. We report SIRIUS 4 …
Mining molecular structure databases: Identification of small molecules based on fragmentation mass spectrometry data
Mass spectrometry (MS) is a key technology for the analysis of small molecules. For the
identification and structural elucidation of novel molecules, new approaches beyond …
identification and structural elucidation of novel molecules, new approaches beyond …
Searching molecular structure databases with tandem mass spectra using CSI: FingerID
Metabolites provide a direct functional signature of cellular state. Untargeted metabolomics
experiments usually rely on tandem MS to identify the thousands of compounds in a …
experiments usually rely on tandem MS to identify the thousands of compounds in a …
Chemically informed analyses of metabolomics mass spectrometry data with Qemistree
Untargeted mass spectrometry is employed to detect small molecules in complex
biospecimens, generating data that are difficult to interpret. We developed Qemistree, a data …
biospecimens, generating data that are difficult to interpret. We developed Qemistree, a data …
Nontargeted screening of chemical contaminants and illegal additives in food based on liquid chromatography–high resolution mass spectrometry
Y Fu, C Zhao, X Lu, G Xu - TrAC Trends in Analytical Chemistry, 2017 - Elsevier
Nowadays food safety has become one of the focus topics all over the world. Illegal addition
of additives and chemical contaminants are the prominent problems. Because of the …
of additives and chemical contaminants are the prominent problems. Because of the …
A map of mass spectrometry-based in silico fragmentation prediction and compound identification in metabolomics
CA Krettler, GG Thallinger - Briefings in Bioinformatics, 2021 - academic.oup.com
Metabolomics, the comprehensive study of the metabolome, and lipidomics—the large-scale
study of pathways and networks of cellular lipids—are major driving forces in enabling …
study of pathways and networks of cellular lipids—are major driving forces in enabling …
Machine learning for identification of silylated derivatives from mass spectra
Motivation Compound structure identification is using increasingly more sophisticated
computational tools, among which machine learning tools are a recent addition that quickly …
computational tools, among which machine learning tools are a recent addition that quickly …
Cheminformatics in MS-based environmental exposomics: Current achievements and future directions
Compound annotation using MS/MS data is the major bottleneck in interpretation of mass
spectrometry data during non-targeted screening and suspect screening exposomics …
spectrometry data during non-targeted screening and suspect screening exposomics …