MetFrag

Version: 2.4.2

Website

http://c-ruttkies.github.io/MetFrag/

Description

MetFrag is available as a web app, command line tool and R package, enabling identification of MSn data fragments that are not found in existing databases. It queries PubChem, KEGG Compounds and ChemSpider to identify candidate molecules and then generates all possible topological fragments for the candidate compound. These fragments can then be matched to the measured peaks by creating a fragmentation tree, using an iterative, breadth-first algorithm. It has recently been updated to allow users to search a wider selection of databases to identify candidate molecules to generate tological fragments from. Users can also select filtering criteria by inclusion or exclusion of substructures and elements.

Functionality

• Annotation/MS/Level 2a - Library Spectrum Match

Instrument Data Type

• MS/MSn

Approaches

Computer Skills

Basic

Software Type

• Web App
• Package

Interface

• Web user interface
• Command line interface

Operating System (OS)

• Unix/Linux
• Mac OS
• Windows

Language

Java, R

Dependencies

Java ≥ 1.6, Apache Maven ≥ 3.0.4 R (≥ 3.0.1) KEGGREST, rcdk 3.2.8.3

Input Formats - Open

Peaklist

Input Formats - Proprietary

Published

2011

Last Updated

2017

License

GPL (≥ 2.1)

Paper

https://www.ncbi.nlm.nih.gov/pubmed/26834843

PMID

26834843