Dataset Information

Metabolite Standards for the development and validation of MassCascade

ABSTRACT: A collection of biologically-relevant plant metabolite standards. The standards are fully semantically annotated with peak information, ChEBI identifiers, and chemical ontology. The standards were acquired on on a high-resolution LC-MS/MS Orbitrap instrument.

INSTRUMENT(S): LTQ Orbitrap Velos (Thermo Scientific)

PROVIDER: MTBLS38 | MetaboLights | 2014-02-07

REPOSITORIES: MetaboLights

ACCESS DATA

Dataset's files

Source:

			Action	DRS
	(-)-epigallocatechin.mzML	Mzml
	(-)-epigallocatechin_neg.mzML	Mzml
	(4-chloro-2-methylphenoxy)acetic_acid_neg.mzML	Mzml
	(R)-2-hydroxystearic_acid_neg.mzML	Mzml
	1-8-diaminooctane.mzML	Mzml

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Publications

MassCascade: Visual Programming for LC-MS Data Processing in Metabolomics.

Beisken Stephan S Earll Mark M Portwood David D Seymour Mark M Steinbeck Christoph C

Molecular informatics 20140422 4

Liquid chromatography coupled to mass spectrometry (LC-MS) is commonly applied to investigate the small molecule complement of organisms. Several software tools are typically joined in custom pipelines to semi-automatically process and analyse the resulting data. General workflow environments like the Konstanz Information Miner (KNIME) offer the potential of an all-in-one solution to process LC-MS data by allowing easy integration of different tools and scripts. We describe MassCascade and its w ...[more]

PMID: 26279687

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