Use MetFrag directly from your browser for a visual, interactive experience. Great for beginners or exploring your data
@@ -26,7 +26,7 @@Users familiar with R can download the MetFragR R-package, or use MetFrag built into the patRoon workflow
@@ -42,10 +42,14 @@MetFrag is a freely available software for the annotation of high precision tandem mass spectra of metabolites which -is a first and critical step for the identification of a molecule's structure. Candidate molecules -of different databases are fragmented in silico and matched against mass to charge values. A score calculated -using the fragment peak matches gives hints to the quality of the candidate spectrum assignment.
+MetFrag is a freely available software to annotate metabolites and other small molecules using +fragmentation information from tandem mass spectra, which is a first and critical step towards +identification of a molecule's structure. Candidate molecules can be retrieved from +different databases using mass or molecular formula and are then fragmented in silico +and matched against the fragments. The resulting score calculated using the fragment peak matches +can be used to rank the various candidate molecules. Additional scoring terms, including an +experimental mass spectral library match, or database-specific scoring terms such as +patent and literature values can be defined in the settings.
Please cite this article when using MetFrag:
+C Ruttkies, EL Schymanski, S Wolf, J Hollender, S Neumann (2016) +MetFrag relaunched: incorporating strategies beyond in silico fragmentation +Journal of Cheminformatics 8:3. DOI: 10.1186/s13321-016-0115-9 +
-MetFrag with fragment learning:
-Improving MetFrag with statistical learning of fragment annotations: -C Ruttkies, S Neumann, S Posch -BMC bioinformatics 20, 376 +MetFrag and HD Exchange:
-Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag: -C Ruttkies, EL Schymanski, N Strehmel, J Hollender, S Neumann, AJ Williams, M Krauss -Analytical and Bioanalytical Chemistry 411(19), 4683–4700 +Exposomics - MetFrag Meets PubChemLite: +EL Schymanski, T Kondic, S Neumann, PA Thiessen, J Zhang, EE Bolton (2021) +Empowering large chemical knowledge bases for exposomics: PubChemLite meets MetFrag +Journal of Cheminformatics 13:19. DOI: 10.1186/s13321-021-00489-0 +
-Version 2010:
-In silico fragmentation for computer assisted identification of metabolite mass spectra: -S Wolf, S Schmidt, M Müller-Hannemann, S Neumann -BMC bioinformatics 11 (1), 148 +MetFrag with Statistical Fragment Learning: +C Ruttkies, S Neumann, S Posch (2019) +Improving MetFrag with statistical learning of fragment annotations: +BMC Bioinformatics 20: 376. DOI: 10.1186/s12859-019-2954-7
-These are the papers in +MetFrag and HD Exchange: +C Ruttkies, EL Schymanski, N Strehmel, J Hollender, S Neumann, AJ Williams, M Krauss (2019) +Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag: +Analytical and Bioanalytical Chemistry 411(19), 4683–4700. +DOI: 10.1007/s00216-019-01885-0
+ +MetFrag Relaunched (2016): +C Ruttkies, EL Schymanski, S Wolf, J Hollender, S Neumann (2016) +MetFrag relaunched: incorporating strategies beyond in silico fragmentation +Journal of Cheminformatics 8:3. DOI: 10.1186/s13321-016-0115-9 +
+ +Original MetFrag Version (2010): +S Wolf, S Schmidt, M Müller-Hannemann, S Neumann (2010) +In silico fragmentation for computer assisted identification of metabolite mass spectra: +BMC Bioinformatics 11:148. DOI: 10.1186/1471-2105-11-148. +Here are the papers that have cited MetFrag (version 2010) so far in PubMed -and google scholar -that have cited MetFrag (version 2010) so far. +and Google Scholar.
22 October, 2024 New MetFrag Command Line version released. Grab MetFragCommandLine-2.5.1.jar now!
18 October, 2024 We are working on an updated MoNA library within MetFrag. Keep an eye on MetFragRelaunched.
18 October, 2024 An updated MoNA LC-MS/MS library for MetFrag is now available on Zenodo.
08 March, 2021 New publication about MetFrag and PubChemLite now avaialble at DOI: 10.1186/s13321-021-00489-0.
05 March, 2019 A Bayesian model has been included to improve the MetFrag annotation results. Find out more on MetFrag CL.
28 April, 2016 The MetFrag R package has been rebuilt and updated to version 2.0. Check it out on MetFragR.
10 July, 2015 The new Metfrag commandline tool is available on our website. Check out MetFrag CL.
23 November, 2014 The in silico derivatised KEGG database is now available in the MetFragWeb beta version.
17 February, 2014 The converters section is now published on the web site.
14 February, 2014 Website goes online.
25 October 2024 New MetFrag Command Line version released with updated MoNA library. Grab MetFragCommandLine-2.6.1.jar now!
22 October 2024 New MetFrag Command Line version released. Grab MetFragCommandLine-2.5.1.jar now!
18 October 2024 We are working on an updated MoNA library within MetFrag. Keep an eye on MetFragRelaunched.
18 October 2024 An updated MoNA LC-MS/MS library for MetFrag is now available on Zenodo.
08 March 2021 New publication about MetFrag and PubChemLite now avaialble at DOI: 10.1186/s13321-021-00489-0.
05 March 2019 A Bayesian model has been included to improve the MetFrag annotation results. Find out more on MetFrag CL.
28 April 2016 The MetFrag R package has been rebuilt and updated to version 2.0. Check it out on MetFragR.
10 July 2015 The new Metfrag commandline tool is available on our website. Check out MetFrag CL.
23 November 2014 The in silico derivatised KEGG database is now available in the MetFragWeb beta version.
17 February 2014 The converters section is now published on the web site.
14 February 2014 Website goes online.