Statistical data analysis software tools | Mass spectrometry-based untargeted metabolomics
After pre-processing, the LC-MS raw data are summarized by a peak list. The statistical analysis aims to detect those peaks whose intensity levels are significantly altered between distinct biological groups. The specific choice of statistical methods often depends on the particular study design, while some methods can be applied to multiple types of studies.
Provides a web-based analytical pipeline for high-throughput metabolomics studies. MetaboAnalyst aims to offer a variety of commonly used procedures for metabolomic data processing, normalization, multivariate statistical analysis, as well as data annotation. The current implementation focuses on exploratory statistical analysis, functional interpretation, and advanced statistics for translational metabolomics studies. This tool is also available as desktop version.
Provides intuitive, yet powerful, instrument control, data acquisition, qualitative and quantitative data analysis, and reporting for Agilent time-of-flight (TOF), quadrupole time-of-flight (Q-TOF), ICP-MS, and triple quadrupole systems. Designed from the ground up to make MS analyses easier from tuning to final report MassHunter Workstation software can be complemented by application-specific MassHunter software packages that provide even more power and stream-lined operation for specialized analytical tasks such as expression profiling.
Assists users in identifying and quantifying small molecules by mass spectral deconvolution. MS-DIAL is able to deal with data independent acquisition tandem mass spectrometry (MS/MS) thanks by two step algorithms for spectral deconvolution. Moreover, it supports compound identification, peak alignment, and principal component analysis on the graphical user interface.
A software tool for the efficient and automatic analysis of GC/MS-based metabolomics data. Starting with raw MS data, MetaboliteDetector detects and subsequently identifies potential metabolites. Moreover, a comparative analysis of a large number of chromatograms can be performed in either a targeted or nontargeted approach. It automatically determines appropriate quantification ions and performs an integration of single ion peaks. The analysis results can directly be visualized with a principal component analysis. Since the manual input is limited to absolutely necessary parameters, the program is also usable for the analysis of high-throughput data. However, the intuitive graphical user interface of MetaboliteDetector additionally allows for a detailed examination of a single GC/MS chromatogram including single ion chromatograms, recorded mass spectra, and identified metabolite spectra in combination with the corresponding reference spectra obtained from a reference library. MetaboliteDetector is able to import GC/MS data in NetCDF and FastFlight format.
Aims to integrate and analyze metabolomics experiment data. MeltDB is a program that can be applied for the description and analysis of metabolomic experiments. This program hosts over 30 experiments predominantly from gas chromatography-mass spectrometry (GC/MS) measurements. Moreover, this tool includes an API allowing users to evaluate novel methods and algorithms for the preprocessing of metabolomic datasets.
Processes complex metabonomic and metabolomic multivariate data. MarkerLynx provides automated peak detection followed by principal components analysis (PCA) with direct links to the chromatograms and ion intensity trend plots from a mass spectrometry (MS) sample.
A simple menu-driven program designed to aid researchers with no programming background in statistical analysis of metabolomic data. MetabR implements linear mixed models to normalize metabolomic data and analysis of variance (ANOVA) to test treatment differences. MetabR exports normalized data, checks statistical model assumptions, identifies differentially abundant metabolites, and produces output files to help with data interpretation.