Metabolomics

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GNPS - Negative ionisation mode fragmentation data of clinical cohort from MS2LDA+ paper

ABSTRACT: Human urine samples measured using pHILIC LC-MS/MS and LC-MS in negative ionisation mode. Urine samples were from clinical cohort in which we expected to find substantial amounts of xenobiotics. Samples were used for MS2LDA substructure discovery to find the building blocks of metabolomics. All parameters and settings can be found in the paper. This is a subset of MSV000081118.

OTHER RELATED OMICS DATASETS IN: MSV000083527MSV000083526

INSTRUMENT(S): Q Exactive

ORGANISM(S): Homo Sapiens (ncbitaxon:9606)

SUBMITTER: Justin van der Hooft  

PROVIDER: MSV000083539 | GNPS | Tue Mar 05 11:43:00 GMT 2019

REPOSITORIES: GNPS

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Publications

Unsupervised Discovery and Comparison of Structural Families Across Multiple Samples in Untargeted Metabolomics.

van der Hooft Justin J J JJJ   Wandy Joe J   Young Francesca F   Padmanabhan Sandosh S   Gerasimidis Konstantinos K   Burgess Karl E V KEV   Barrett Michael P MP   Rogers Simon S  

Analytical chemistry 20170705 14

In untargeted metabolomics approaches, the inability to structurally annotate relevant features and map them to biochemical pathways is hampering the full exploitation of many metabolomics experiments. Furthermore, variable metabolic content across samples result in sparse feature matrices that are statistically hard to handle. Here, we introduce MS2LDA+ that tackles both above-mentioned problems. Previously, we presented MS2LDA, which extracts biochemically relevant molecular substructures ("Ma  ...[more]

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