MMSAT

Version: 1.1

Website

http://powcs.med.unsw.edu.au/research/adult-cancer-program/services-resources/mmsat

Description

Metabolite Mass Spectrometry Analysis Tool (MMSAT) is designed for the automated quantification of selected reaction monitoring (SRM) data, which is acquired from QQQ mass spectrometers. First the transitions present, based on the scans, are determined. XIC are then constructed for each transition. For each XIC, peak detection is then performed, using smoothing and optionally denoising using Savitzky-Golay smoothing and wavelet shrinkage denoising. All maxima above a user-defined intensity threshold are then found. The base of each peak is then found and the AUC is calculated. Peaks are then aligned across samples using an iterative pairwise comparison. Whether 2 peaks come from the same metabolite is determined by whether they come from the same transition and their retention time difference must be below a user-defined threshold.

Functionality

• Preprocessing
• Annotation/MS

Instrument Data Type

• MS/GC-MS/GC-MS SRM
• MS/LC-MS/LC-MS SRM

Approaches

• Targeted

Computer Skills

Basic

Software Type

Web App

Interface

Web user interface

Operating System (OS)

• Unix/Linux
• Mac OS
• Windows

Language

C++, python

Dependencies

N/A

Input Formats - Open

.mzXML

Input Formats - Proprietary

N/A

Published

2011

Last Updated

2011

License

Non-commerical

Paper

http://www.ncbi.nlm.nih.gov/pubmed/22111688

PMID

22111688