MetFamily

Version: 1.0.3

Website

http://msbi.ipb-halle.de/MetFamily/

Description

MetFamily provides preprocessing and metabolite identification using a novel combination of PCA and HCA. Initially algorithms from MS-DIAL are used for feature detection, adduct annotation, feature alignment and compound spectra extraction. The fragment matrix is then assembled with noise removal, neutral loss addition, fragment intensity normalisation, alignment of all MS/MS spectra and isotope removal. To detect group-discriminating features using MS1 abundances, PCA is used (scaling can be pareto or auto). HCA is then used to identify metabolite families based on MS/MS patterns leading to a list of regulated metabolite families.

Functionality

• Annotation/MS/Level 3 - Tentative Candidates

Instrument Data Type

• MS/LC-MS/LC-MS/MS

Approaches

• Untargeted

Computer Skills

Basic

Software Type

Web App

Interface

Web user interface

Operating System (OS)

• Unix/Linux
• Mac OS
• Windows

Language

R

Dependencies

N/A

Input Formats - Open

MS/MS library

Input Formats - Proprietary

N/A

Published

2016

Last Updated

2016

License

GPL-3

Paper

https://www.ncbi.nlm.nih.gov/pubmed/27452369

PMID

27452369