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MetabolomicsMolecular networking coupled to high-resolution mass spectrometry fragmentation reveals a multitude of urinary antihypertensive drug metabolites
Mass spectrometry is the current technique of choice in studying drug metabolism. High-resolution mass spectrometry (HR-MS) in combination with fragment analysis (MS/MS) has the potential to contribute to rapid advances in this field. However, the data emerging from such fragmentation spectra pose c...
2016-05-23 | MTBLS307 | MetaboLights
MetabolomicsBluebell saponins: Application of metabolomics and molecular networking
Bulb, leaf, scape and flower samples of British bluebells (Hyacinthoides non-scripta) were collected regularly for one growth period. Methanolic extracts of freeze-dried and ground samples showed antitrypanosomal activity, giving more than 50% inhibition, for 20 out of 41 samples. High-resolu...
2019-03-19 | MTBLS797 | MetaboLights
MetabolomicsDecoding Food Chemical Reactivity under Formulation Changes by Untargeted LC-HRMS/MS and Feature-Based Molecular Networking

Method applicability where the impact of formulation is investigated by replacing the wheat flour with an alternative flour, and assessing how this substitution is explained through untargeted approach, combined with the molecular network.

2026-09-18 | MTBLS13917 | MetaboLights
MetabolomicsUntargeted LC-HRMS approaches combined with feature-based molecular networking to annotate reaction markers in processed foods

The rising consumption of ultra-processed foods (UPFs), linked to multiple health risks, underscores the need to characterise the chemical profile of formulated and processed goods to improve their quality and safety. This study aims to develop untargeted approaches based on LC-HRMS and LC-HRMS/M...

2025-11-12 | MTBLS12279 | MetaboLights
MetabolomicsDecoding Food Chemical Reactivity under Thermal Processing Changes by Untargeted LC-HRMS/MS and Feature-Based Molecular Networking

Method applicability, which involves investigating the impact of processing through a kinetic study, in which molecular networks are compared across different baking times to capture the progression of thermally induced reactions.

2026-09-18 | MTBLS13919 | MetaboLights
ProteomicsYPIC challenge 2018: A case study in characterizing an unknown protein sample
For the YPIC challenge 2018 contestants were invited to try to decipher two unknown English questions encoded by a synthetic protein expressed in E. coli. We present how we analyzed this unknown sample using a tryptic digest with dynamic exclusion disabled to increase the signal-to-noise ratio of t...
ORGANISM(S): Escherichia coli 
2019-06-11 | PXD014003 | Pride
Spectral clustering Spectral networking Ypic De novo Synthetic protein 
TranscriptomicsTranscription profiling of human cancer cell lines resistant to methotrexate
This SuperSeries is composed of the following subset Series:; GSE11440: Role of Caveolin 1, E-Cadherin, Enolase 2 and PKCa on resistance to methotrexate in human HT29 colon cancer cells; GSE16066: Networking of differentially expressed genes in CaCo2 human colon cancer cells resistant to methotrexat...
ORGANISM(S): Homo sapiens 
2009-09-11 | E-GEOD-16648 | biostudies-arrayexpress
UnknownStructure characterization with NMR molecular networking.
Not available
S-EPMC12816106 | biostudies-literature
UnknownMolecular networking as a dereplication strategy.
Not available
S-EPMC3936340 | biostudies-literature
ProteomicsBioactive Molecular Networking for Mapping the Antimicrobial Constituents of the Baltic Brown Alga Fucus vesiculosus
mgf files, quantification tables and metadata files used in the publication Buedenbender et al., "Bioactive Molecular Networking for Mapping the Antimicrobial Constituents of the Baltic Brown Alga Fucus vesiculosus", Marine Drugs, 2020
ORGANISM(S): Fucus Vesiculosus (ncbitaxon:49266) 
2020-06-02 | MSV000085539 | MassIVE
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