MSeasy

Version: 5.3.3

Website

https://cran.r-project.org/web/packages/MSeasy/index.html

Description

This CRAN package performs both preprocessing and metabolite identification of GC-MS data. The intensity of each fragment is transformed into a relative percentage of the highest mass fragment per spectrum. Unsupervised clustering methods are then used to group fragments. There is optionally an algorithm to compute the best clustering method for the data. When the data is clustered, it can be identified if the user provides a list of commercial standards or manually assigned reference compounds. NIST can also be directly searched for metabolite identification.

Functionality

• Preprocessing
• Annotation/MS

Instrument Data Type

• MS/GC-MS

Approaches

Computer Skills

Advanced

Software Type

R Package

Interface

Command line interface

Operating System (OS)

• Unix/Linux
• Mac OS
• Windows

Language

R

Dependencies

amap, clValid, cluster, fpc, mzR, xcms

Input Formats - Open

mzXML, netCDF, ASCII

Input Formats - Proprietary

Agilent .d

Published

2012

Last Updated

2013

License

GPL-2

Paper

http://www.ncbi.nlm.nih.gov/pubmed/22782550

PMID

22782550