MetaboliteDetector

Version: 2.5

Website

http://md.tu-bs.de/

Description

This provides preprocessing and metabolite identification of both targeted and non-targeted GC-MS data. For TOF data, a calibration function is included, to calibrate from TOF to m/z. The baseline of each spectra is first corrected, followed by applying a five point Savitzky-Golay filter to smooth the data if noise is present. Single ion peaks in the chromatogram are then detected using the first derivative of the smoothed intensity values and deconvolution is performed using an improved version of the algorithms applied by Colby et al. and Stein. After this, the m/z of potential compounds are extracted. It is recommended that the RI for each compound is calculated for metabolite identification. The user can provide a library of RIs for metabolite identification. Quantification is then performed and chromatographs are aligned by RT. There is also the option to perform PCA.

Functionality

• Preprocessing

Instrument Data Type

• MS/GC-MS

Approaches

• Targeted
• Untargeted

Computer Skills

Medium

Software Type

Package

Interface

• Command Line Interface
• Graphical User Interface

Operating System (OS)

• Unix/Linux
• Mac OS
• Windows

Language

C++

Dependencies

N/A

Input Formats - Open

netCDF

Input Formats - Proprietary

JEOL FastFlight2

Published

2009

Last Updated

2014

License

GPL

Paper

http://www.ncbi.nlm.nih.gov/pubmed/19358599

PMID

19358599