Project file input

Please choose a project file

Parameters for import

Fragment filter
Neutral losses
Fragment grouping

Advanced parameters

MS¹ feature deisotoping
Fragment deisotoping

Data file input

Please choose metabolite profile

Please choose MS/MS library

Example data input

The data set used as showcase in the MetFamily publication referenced in the tab 'About'.

Download original metabolite profile and MS/MS library

Download metabolite profile
Download MS/MS library

Download generated fragment matrix

Download fragment matrix

Download showcase protocol

Download showcase protocol

Load full data set

Input status


                  

Global MS/MS filter

Fragment overview

or

or


Filtered MS¹ features


                      
Download reduced project file

Please import a data file

MS¹ abundance filter for PCA


Filtered MS¹ features


                      
Download reduced project file

PCA properties

Please import a data file

Please apply a valid MS/MS filter

MS¹ abundance filter for HCA


Filtered MS¹ features


                      
Download reduced project file

HCA properties


Download distance matrix

Please import a data file

Please apply a valid MS/MS filter

Search mode


or

or


MS¹ feature hits


                      
Download reduced project file

Please import a data file

Please perform HCA or PCA prior to search

MetFamily project

Project name
Project description

Data import parameters

Fragment filter
Neutral losses
Fragment grouping

Advanced parameters

MS¹ feature deisotoping
Fragment deisotoping

Export

Export project
Export import parameter set

Export PCA as image

Export HCA as image

Please import a data file

MetFamily 1.0

The MetFamily web application is designed for the identification of regulated metabolite families. This is possible on the basis of metabolite profiles for a set of MS¹ features as well as one MS/MS spectrum for each MS¹ feature. Group-discriminating MS¹ features are identified using a principal component analysis (PCA) of metabolite profiles and metabolite families are identified using a hierarchical cluster analysis (HCA) of MS/MS spectra. Regulated metabolite families are identified by considering group-discriminating MS¹ features from corporate metabolite families.

Published in Analytical Chemistry (ACS Publications):


Discovering Regulated Metabolite Families in Untargeted Metabolomics Studies

Hendrik Treutler1, Hiroshi Tsugawa2, Andrea Porzel3, Karin Gorzolka1, Alain Tissier4, Steffen Neumann1, and Gerd Ulrich Balcke4*

1Leibniz Institute of Plant Biochemistry, Department of Stress and Developmental Biology, Weinberg 3, D-06120 Halle/Saale, Germany
2RIKEN Center for Sustainable Resource Science, Yokohama, Kanagawa 230-0045, Japan
3Leibniz Institute of Plant Biochemistry, Department of Bioorganic Chemistry, Weinberg 3, D-06120 Halle/Saale, Germany
4Leibniz Institute of Plant Biochemistry, Department of Cell and Metabolic Biology, Weinberg 3, D-06120 Halle/Saale, Germany
*Corresponding author: Gerd Ulrich Balcke Gerd.Balcke@ipb-halle.de


Abstract

The identification of metabolites by mass spectrometry constitutes a major bottleneck which considerably limits the throughput of metabolomics studies in biomedical or plant research. Here, we present a novel approach to analyze metabolomics data from untargeted, data-independent LC-MS/MS measurements. By integrated analysis of MS¹ abundances and MS/MS spectra, the identification of regulated metabolite families is achieved. This approach offers a global view on metabolic regulation in comparative metabolomics. We implemented our approach in the web application


Cite

Hendrik Treutler, Hiroshi Tsugawa, Andrea Porzel, Karin Gorzolka, Alain Tissier, Steffen Neumann, and Gerd Ulrich U. Balcke.
Discovering Regulated Metabolite Families in Untargeted Metabolomics Studies.
Analytical chemistry, 88(16):8082-8090, August 2016.
doi:10.1021/acs.analchem.6b01569

Documentation

Please find a user guide for the usage of the MetFamily web application below.

Download user guide

We provide a specification of the input file format. In the MetFamily publication we demonstrated the usage of MetFamily with UPLC-(-)ESI-SWATH-MS/MS data preprocessed with MS-DIAL. In the input specification, however, we demonstrate the generation of these files with GC-EI-MS data processed with xcms and CAMERA We also analyzed idMSMS spectra and LC-MS/MS spectra from DDA in MetFamily.

Download input specification

Feedback

The MetFamily web application is designed to support researchers in the interpretation of comparative metabolomics studies at the level of metabolite families. Please help to improve this tool by comments, bug reports, and feature requests. You can contact Dr. Gerd Balcke via EMail and issues on GitHub.

Session info