FragPred

Version: 1

Website

http://pattilab.wustl.edu/software/FragPred/index.php

Description

Multiple reaction modelling (MRM) is a QQQ mode. It has traditionally just been used for small data sets of authenticated standards. FragPred aims to extend MRM for all of the metabolites in the METLIN database. Logistic regression fitted with L1-regularized objective was used to model the likelihood of a molecule ionising and producing a structure in METLIN. This results in a list of predicted fragments.

Functionality

• Annotation/MS/Level 3 - Tentative Candidates

Instrument Data Type

• MS/LC-MS

Approaches

• Targeted

Computer Skills

Advanced

Software Type

R Scripts

Interface

Command line interface

Operating System (OS)

• Unix/Linux
• Mac OS
• Windows

Language

R

Dependencies

Input Formats - Open

Input Formats - Proprietary

Published

2015

Last Updated

2015

License

Paper

http://www.ncbi.nlm.nih.gov/pubmed/25691443

PMID

25691443