PUTMEDID-LCMS

Version: 1

Website

http://www.mcisb.org/resources/putmedid.html

Description

This is a Taverna based tool that provides modules which integrate into a workflow for analysing LC-MS data, including annotation and putative metabolite annotation. The three modules are for metabolite feature annotation, metabolite annotation and correlation analysis. Firstly the (already peak picked?) data undergo correlational analysis using either Pearson or Spearman rank correlations in the List_CorrData module. Next features are annotated as isotopes, adducts, dimers or others using accurate m/z difference and RT and median peak area in the annotate_MassMatch module. In the final module, matchMMF_MF, metabolites are putatively identified using the Manchester Metabolomics Database, which is built from HMDB, KEGG, LipidMaps, BioCyc and DrugBank.

Functionality

• Annotation/MS/Level 3 - Tentative Candidates

Instrument Data Type

• MS/LC-MS/UPLC-MS

Approaches

Computer Skills

Advanced

Software Type

• Framework
• Workflow management system

Interface

Command line interface

Operating System (OS)

• Unix/Linux
• Mac OS
• Windows

Language

Beanshell (Java)

Dependencies

Taverna

Input Formats - Open

Peaklist .txt

Input Formats - Proprietary

N/A

Published

2011

Last Updated

2011

License

Paper

http://www.ncbi.nlm.nih.gov/pubmed/21325300

PMID

21325300