Rdisop

Version: 1.38.0

Website

http://bioconductor.org/packages/release/bioc/html/Rdisop.html

Description

This bioconductor package is designed to determine the sum formula of metabolites based on their exact mass and isotopic pattern from high resolution MS. It integrates with XCMS, MassSpecWavelet and rpubchem. Input is a list of masses with normalised abundances that correspond to the isotope pattern of the same molecule. Firstly all elemental compositions that share a property of the target m/z are calculated, then compositions which do not exist in nature are removed and binding rules are applied. Unsaturated compositions are then removed. The theoretical isotope distribution pattern is then calculated and compared to the measured distribution pattern.

Functionality

• Annotation/MS/Level 4 - Unequivocal Molecular Formula

Instrument Data Type

• MS/FT-ICR-MS
• MS/QTOF-MS

Approaches

Computer Skills

Advanced

Software Type

R Package

Interface

Command line interface

Operating System (OS)

• Unix/Linux
• Mac OS
• Windows

Language

R

Dependencies

R (≥ 2.0.0), RcppClassic

Input Formats - Open

Peaklist

Input Formats - Proprietary

N/A

Published

2008

Last Updated

2018

License

GPL-2

Paper

PMID