MetaboHunter

Version: 1

Website

http://www.nrcbioinformatics.ca/metabohunter/

Description

This is a web-based server designed for automatic metabolite assignment of 1H NMR spectra. It includes three methods for metabolite identification: a novel scoring function, an iterative greedy selective approach designed to minimise the number of false positives whilst slightly increasing the number of false negatives and selection approaches with a user defined chemical drift to allow for the identification of metabolites from spectra obtained under slightly different conditions to the reference spectra. It also includes two reference libraries: 876 spectra from HMDB and 448 spectra from MMCD, that were manually curated. Spectra are first filtered for noise by setting a minimum intensity threshold. A metabolite is considered to be present if at least one of its peaks matches a reference peak at a significance score greater than a user defined threshold. The significance score is the total number of matched peaks/ total number of peaks + 1. It is designed to not favour metabolites with a greater number of peaks.

Functionality

• Annotation/NMR

Instrument Data Type

• NMR/1H NMR

Approaches

Computer Skills

Basic

Software Type

Web App

Interface

Web user interface

Operating System (OS)

• Unix/Linux
• Mac OS
• Windows

Language

PHP, Javascript, Perl

Dependencies

N/A

Input Formats - Open

List of Peaks with amplitutes, .txt

Input Formats - Proprietary

N/A

Published

2009

Last Updated

2015

License

Paper

http://www.ncbi.nlm.nih.gov/pubmed/21999117

PMID

21999117