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| screenshot =
| screenshot =
| caption =
| caption =
| collapsible =
| collapsible =
| author =
| author =
| developer = [https://github.com/OpenMS/OpenMS/blob/develop/AUTHORS Over 65 individuals]
| developer = [https://github.com/OpenMS/OpenMS/blob/develop/AUTHORS Over 65 individuals]
| released = {{Start date and age|2007|07|01|df=yes}}
| released = {{Start date and age|2007|07|01|df=yes}}
| latest release version = 2.4.0 (source only)
| latest release version = 3.2.0
| latest release date = {{Start date and age|2018|10|30|df=yes}}
| latest release date = {{Start date and age|2024|09|18|df=yes}}
| discontinued =
| discontinued =
| programming language = [[C++]] (with bindings to [[Python (programming language)|Python]])
| programming language = [[C++]] (with bindings to [[Python (programming language)|Python]])
| operating system = [[Linux]], [[Windows]], [[OS X]]
| operating system = [[Linux]], [[Windows]], [[MacOS]]
| platform =
| platform = [[x86-64]], ARM
| size = {{Nowrap|203 MB}} <ref name="OpenMS_releases">[https://github.com/OpenMS/OpenMS/releases OpenMS releases]</ref>
| size = {{Nowrap|215 MB}}<ref name="OpenMS_releases">[https://github.com/OpenMS/OpenMS/releases OpenMS releases]</ref>
| language = English
| language = English
| status =
| status =
| genre = [[Bioinformatics]] / [[Mass spectrometry software]]
| genre = [[Bioinformatics]] / [[Mass spectrometry software]]
| license = [[BSD licenses]] 3-clause
| license = [[BSD licenses]] 3-clause
| alexa =
| alexa =
| website = {{URL|http://openms.de}}
| website = {{URL|https://openms.de}}
}}
}}


'''OpenMS''' is an open-source project for data analysis and processing in [[protein mass spectrometry]] and is released under the [[BSD licenses|3-clause BSD licence]]. It supports most common operating systems including [[Microsoft Windows]], [[OS X]] and [[Linux]].<ref name="openms_pub">{{cite journal |vauthors=Röst HL, Sachsenberg T, Aiche S, Bielow C, Weisser H, Aicheler F, Andreotti S, Ehrlich HC, Gutenbrunner P, Kenar E, Liang X, Nahnsen S, Nilse L, Pfeuffer J, Rosenberger G, Rurik M, Schmitt U, Veit J, Walzer M, Wojnar D, Wolski WE, Schilling O, Choudhary JS, Malmström L, Aebersold R, Reinert K, Kohlbacher O |title=OpenMS: a flexible open-source software platform for mass spectrometry data analysis |journal=Nat. Methods |volume=13 |issue=9 |pages=741–8 |year=2016 |pmid=27575624 |doi=10.1038/nmeth.3959 |url=http://edoc.mdc-berlin.de/15966/13/15966oa.pdf }}</ref>
'''OpenMS''' is an open-source project for data analysis and processing in [[mass spectrometry]] and is released under the [[BSD licenses|3-clause BSD licence]]. It supports most common operating systems including [[Microsoft Windows]], [[MacOS]] and [[Linux]].<ref name="openms_pubv2">{{cite journal |vauthors=Röst HL, Sachsenberg T, Aiche S, Bielow C, Weisser H, Aicheler F, Andreotti S, Ehrlich HC, Gutenbrunner P, Kenar E, Liang X, Nahnsen S, Nilse L, Pfeuffer J, Rosenberger G, Rurik M, Schmitt U, Veit J, Walzer M, Wojnar D, Wolski WE, Schilling O, Choudhary JS, Malmström L, Aebersold R, Reinert K, Kohlbacher O |title=OpenMS: a flexible open-source software platform for mass spectrometry data analysis |journal=Nat. Methods |volume=13 |issue=9 |pages=741–8 |year=2016 |pmid=27575624 |doi=10.1038/nmeth.3959 |s2cid=873670 |url=http://edoc.mdc-berlin.de/15966/13/15966oa.pdf }}</ref>
<ref name="openms_pubv3">{{cite journal |vauthors=Pfeuffer J, Bielow C, Wein S, Jeong K, Netz E, Walter A, Alka O, Nilse L, Colaianni PD, McCloskey D, Kim J, Rosenberger G, Bichmann L, Walzer M, Veit J, Boudaud B, Bernt M, Patikas N, Pilz M, Startek MP, Kutuzova S, Heumos L, Charkow J, Sing JC, Feroz A, Siraj A, Weisser H, Dijkstra TM, Perez-Riverol Y, Röst H, Kohlbacher O, Sachsenberg T|title=OpenMS 3 enables reproducible analysis of large-scale mass spectrometry data |journal=Nat. Methods |volume=21 |issue=3 |pages=365–67 |year=2024 |pmid=38366242|doi=10.1038/s41592-024-02197-7}}</ref>


OpenMS has tools for many common data analysis pipelines used in [[protein mass spectrometry|proteomics]], providing algorithms for signal processing, feature finding (including de-isotoping), visualization in 1D (spectra or chromatogram level), 2D and 3D, map mapping and peptide identification. It supports [[Label-free quantification|label-free]] and isotopic-label based quantification (such as [[iTRAQ]] and [[Tandem mass tag|TMT]] and [[Stable isotope labeling by amino acids in cell culture|SILAC]]). Furthermore, it also supports [[metabolomics]] workflows and targeted analysis of [[data-independent acquisition|DIA/SWATH]] data.<ref name="openms_pub"/>
OpenMS has tools for analysis of [[protein mass spectrometry|proteomics]] data, providing algorithms for signal processing, feature finding (including de-isotoping), visualization in 1D (spectra or chromatogram level), 2D and 3D, map mapping and peptide identification. It supports [[Label-free quantification|label-free]] and isotopic-label based quantification (such as [[iTRAQ]] and [[Tandem mass tag|TMT]] and [[Stable isotope labeling by amino acids in cell culture|SILAC]]). OpenMS also supports [[metabolomics]] workflows and targeted analysis of [[data-independent acquisition|DIA/SWATH]] data.<ref name="openms_pubv2"/> Furthermore, OpenMS provides tools for the analysis of [[Cross-link|cross linking]] data, including protein-protein, protein-RNA and protein-DNA cross linking. Lastly, OpenMS provides tools for analysis of RNA mass spectrometry data.

To achieve a wide variety of tasks in proteomics, OpenMS provides [[The OpenMS Proteomics Pipeline|The OpenMS Proteomics Pipeline (TOPP)]] which is a set of computational tools that can be chained together to tailor problem-specific analysis pipelines for HPLC-MS data. It transforms most of the OpenMS functionality into small command line tools that are the building blocks for more complex analysis pipelines.<ref name="openms_pub"/>


== History ==
== History ==
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| pmid = 18366760
| pmid = 18366760
| pmc =2311306
| pmc =2311306
| doi-access = free
}}</ref><ref name="Kohlbacher-2007">{{Cite journal
}}</ref><ref name="Kohlbacher-2007">{{Cite journal
| last1 = Kohlbacher | first1 = O.
| last1 = Kohlbacher | first1 = O.
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| year = 2007
| year = 2007
| pmid = 17237091
| pmid = 17237091
| pmc =
| doi-access =
}}</ref>
}}</ref>
In 2009, the visualization tool TOPPView was published<ref name="Sturm-2009">{{Cite journal
In 2009, the visualization tool TOPPView was published<ref name="Sturm-2009">{{Cite journal
Line 81: Line 81:
| year = 2009
| year = 2009
| pmid = 19425593
| pmid = 19425593
⚫
}}</ref> and in 2012, the workflow manager and editor TOPPAS was described.<ref name="Junker-2012">{{Cite journal
| pmc =
⚫
}}</ref> and in 2012, the workflow manager and editor TOPPAS was described in a scientific article.<ref name="Junker-2012">{{Cite journal
| last1 = Junker | first1 = J.
| last1 = Junker | first1 = J.
| last2 = Bielow | first2 = C.
| last2 = Bielow | first2 = C.
Line 97: Line 96:
| year = 2012
| year = 2012
| pmid = 22583024
| pmid = 22583024
⚫
}}</ref> In 2013, a complete high-throughput [[Label-free quantification|label-free]] analysis pipeline using OpenMS 1.8 was described and compared with similar, [[proprietary software]] (such as [[MaxQuant]] and [[Progenesis QI]]). The authors conclude that "[...] all three software solutions produce adequate and largely comparable quantification results; all have some weaknesses, and none can outperform the other two in every aspect that we examined. However, the performance of OpenMS is on par with that of its two tested competitors [...]".<ref name="Weisser-2013">{{Cite journal
| pmc =
⚫
}}</ref> In 2013, a complete high-throughput [[Label-free quantification|label-free]] analysis pipeline using OpenMS 1.8 was described in the literature and compared with similar, [[proprietary software]] (such as MaxQuant and Progenesis). The authors conclude that "[...] all three software solutions produce adequate and largely comparable quantification results; all have some weaknesses, and none can outperform the other two in every aspect that we examined. However, the performance of OpenMS is on par with that of its two tested competitors [...]".<ref name="Weisser-2013">{{Cite journal
| last1 = Weisser | first1 = H.
| last1 = Weisser | first1 = H.
| last2 = Nahnsen | first2 = S.
| last2 = Nahnsen | first2 = S.
Line 118: Line 116:
| year = 2013
| year = 2013
| pmid = 23391308
| pmid = 23391308
| pmc =
}}</ref>
}}</ref>


The OpenMS 1.10 release contained several new analysis tools, including OpenSWATH (a tool for targeted [[data-independent acquisition|DIA data analysis]]), a [[metabolomics]] feature finder and a [[Tandem mass tag|TMT]] analysis tool. Furthermore, full support for TraML 1.0.0 and the search engine MyriMatch were added.<ref>{{Cite web | last = | first = | title = OpenMS 1.10 released | url = http://open-ms.sourceforge.net/openms-1-10-released/ | publisher = | date = | accessdate = 4 July 2013 }}</ref> The OpenMS 1.11 release was the first release to contain fully integrated bindings to the [[Python (programming language)|Python]] programming language (termed pyOpenMS).<ref name="pypi.python.org">{{Cite web | last = | first = | title = pyopenms 1.11 : Python Package Index | url = https://pypi.python.org/pypi/pyopenms | publisher = | date = | accessdate = 27 October 2013 }}</ref> In addition, several new tools were added such as tools relating to QcML (for quality control) and for [[metabolomics]] accurate mass analysis. Multiple tools were significantly improved with regard to memory and CPU performance.<ref>{{Cite web | last = | first = | title = OpenMS 1.11 released | url = http://open-ms.sourceforge.net/openms-1-11-released/ | publisher = | date = | accessdate = 27 October 2013 }}</ref>
The OpenMS 1.10 release contained several new analysis tools, including OpenSWATH (a tool for targeted [[data-independent acquisition|DIA data analysis]]), a [[metabolomics]] feature finder and a [[Tandem mass tag|TMT]] analysis tool. Furthermore, full support for TraML 1.0.0 and the search engine MyriMatch were added.<ref>{{Cite web | title = OpenMS 1.10 released | url = http://open-ms.sourceforge.net/openms-1-10-released/ | access-date = 4 July 2013 }}</ref> The OpenMS 1.11 release was the first release to contain fully integrated bindings to the [[Python (programming language)|Python]] programming language (termed pyOpenMS).<ref name="pypi.python.org">{{Cite web | title = pyopenms 1.11 : Python Package Index | url = https://pypi.python.org/pypi/pyopenms | access-date = 27 October 2013 }}</ref> In addition, new tools were added to support QcML (for quality control) and for [[metabolomics]] accurate mass analysis. Multiple tools were significantly improved with regard to memory and CPU performance.<ref>{{Cite web | title = OpenMS 1.11 released | url = http://open-ms.sourceforge.net/openms-1-11-released/ | access-date = 27 October 2013 }}</ref>


With OpenMS 2.0, released in April 2015, the project provides a new version that has been completely cleared of [[GPL]] code and uses git (in combination with [[GitHub]]) for its version control and ticketing system. Other changes include support for mzIdentML, mzQuantML and mzTab while multiple improvements in the kernel allowed for faster access to data stored in mzML and provided a novel API for accessing mass spectrometric data.<ref name="pmid25927999">{{cite journal |vauthors=Röst HL, Schmitt U, Aebersold R, Malmström L |title=Fast and Efficient XML Data Access for Next-Generation Mass Spectrometry |journal=PLoS ONE |volume=10 |issue=4 |pages=e0125108 |year=2015 |pmid=25927999 |pmc=4416046 |doi=10.1371/journal.pone.0125108 |url=}}</ref> In 2016, the new features of OpenMS 2.0 were described in an article in [[Nature Methods]].<ref name="pmid27575624">{{cite journal
With OpenMS 2.0, released in April 2015, the project provides a new version that has been completely cleared of [[GPL]] code and uses git (in combination with [[GitHub]]) for its version control and ticketing system. Other changes include support for mzIdentML, mzQuantML and mzTab while improvements in the kernel allow for faster access to data stored in mzML and provide a novel API for accessing mass spectrometric data.<ref name="pmid25927999">{{cite journal |vauthors=Röst HL, Schmitt U, Aebersold R, Malmström L |title=Fast and Efficient XML Data Access for Next-Generation Mass Spectrometry |journal=PLOS ONE |volume=10 |issue=4 |pages=e0125108 |year=2015 |pmid=25927999 |pmc=4416046 |doi=10.1371/journal.pone.0125108 |bibcode=2015PLoSO..1025108R |doi-access=free }}</ref> In 2016, the new features of OpenMS 2.0 were described in an article in [[Nature Methods]].<ref name="openms_pubv2"/>
|vauthors=Röst HL, Sachsenberg T, Aiche S, et al.
|title=OpenMS: a flexible open-source software platform for mass spectrometry data analysis
|journal=Nature Methods
|volume=13
|issue=9
|pages=741–8
|year=2016
|pmid=27575624
|doi=10.1038/nmeth.3959
|url=http://edoc.mdc-berlin.de/15966/13/15966oa.pdf
}}</ref>


In 2024, OpenMS 3.0<ref name="openms_pubv3"/> was released, providing support for a wide array of data analysis task in proteomics, metabolomics and MS-based transcriptomics.
Since the inception of the project, a yearly OpenMS user meeting has been held at several universities where developers and users of the framework had the chance to present new features of OpenMS and direct, biological applications of OpenMS. The 3rd OpenMS user meeting took place in March 2010 in [[Dortmund]],<ref>{{Cite web | last = | first = | title = OpenMS user meeting on the 1-2nd of March 2010 | url = http://open-ms.sourceforge.net/openms-user-meeting-on-the-1-2nd-of-march-2010/ | publisher = | date = | accessdate = 27 October 2013 }}</ref> with the next meetings taking place in [[Berlin]] (4th meeting in September 2011)<ref>{{Cite web | last = | first = | title = Fall User Meeting 2011 | url = http://open-ms.sourceforge.net/fall-user-meeting-2011/ | publisher = | date = | accessdate = 27 October 2013 }}</ref>, [[Salzburg]] (5th meeting in October 2012)<ref>{{Cite web | last = | first = | title = 5th OpenMS User Meeting &#8211; High-performance software for high-throughput proteomics and metabolomics | url = http://open-ms.sourceforge.net/5th-openms-user-meeting/ | publisher = | date = | accessdate = 4 July 2013 }}</ref>, [[Zurich]] (6th meeting in September 2013)<ref>{{Cite web | last = | first = | title = 6th OpenMS User Meeting – High-performance software for high-throughput proteomics and metabolomics | url = http://open-ms.sourceforge.net/um2013/ | publisher = | date = | accessdate = 27 October 2013 }}</ref>, [[Berlin]] (7th meeting in September 2014)<ref name="url7th OpenMS User Meeting – High-performance software for high-throughput proteomics and metabolomics | OpenMS">{{cite web |url=http://open-ms.sourceforge.net/um2014/ |title=7th OpenMS User Meeting – High-performance software for high-throughput proteomics and metabolomics &#124; OpenMS |format= |website= |accessdate=}}</ref>, [[Bochum]] (8th user meeting in September 2015)<ref name="url8th OpenMS User Meeting – High-performance software for high-throughput proteomics and metabolomics | OpenMS">{{cite web |url=http://open-ms.sourceforge.net/um2015/ |title=8th OpenMS User Meeting – High-performance software for high-throughput proteomics and metabolomics &#124; OpenMS |format= |website= |accessdate=2016-03-30}}</ref> and [[Tübingen]] (9th meeting in September 2016)<ref name="9th user meeting">http://open-ms.sourceforge.net/um2016/</ref>.


OpenMS is currently developed in the groups of Knut Reinert<ref>[http://www.inf.fu-berlin.de/inst/ag-bio/ Reinert group]</ref> at the [[Free University of Berlin]], in the group of Oliver Kohlbacher<ref>[http://www-bs.informatik.uni-tuebingen.de/ Kohlbacher group]</ref> at the [[University of Tübingen]] and in the group of [[Ruedi Aebersold]]<ref>[http://www.imsb.ethz.ch/researchgroup/rudolfa Aebersold group]</ref> at [[ETH Zurich]].
OpenMS is currently developed with contributions from the group of Knut Reinert<ref>[http://www.inf.fu-berlin.de/inst/ag-bio/ Reinert group]</ref> at the [[Free University of Berlin]], the group of Oliver Kohlbacher<ref>[http://www-bs.informatik.uni-tuebingen.de/ Kohlbacher group]</ref> at the [[University of Tübingen]] and the group of [http://roestlab.org/ Hannes Roest]<ref>{{Cite web |last=Roest |first=Hannes |title=Roest group |url=http://roestlab.org/ |archive-url= |archive-date= |access-date=}}</ref> at [[University of Toronto]].


== Features ==
== Features ==


OpenMS provides several features to users and developers, foremost providing a set of over 100 different executable tools than can be chained together into pipelines for proteomics data analysis (the TOPP Tools). It also provides visualization tools for spectra and chromatograms (1D), mass spectrometric heat maps (2D ''m/z'' vs ''RT'') as well as a three-dimensional visualization of a mass spectrometry experiment. Finally, OpenMS also provides a C++ library (with bindings to [[Python (programming language)|Python]] available since 1.11) for LC/MS data management and analyses accessible to developers to create new tools and implement their own algorithms using the OpenMS library. OpenMS is free software available under the [[BSD licenses|3-clause BSD licence]] (previously under the LGPL).
OpenMS provides a set of over 100 different executable tools than can be chained together into pipelines for mass spectrometry data analysis (the TOPP Tools). It also provides visualization tools for spectra and chromatograms (1D), mass spectrometric heat maps (2D ''m/z'' vs ''RT'') as well as a three-dimensional visualization of a mass spectrometry experiment. Finally, OpenMS also provides a C++ library (with bindings to [[Python (programming language)|Python]] available since 1.11) for LC/MS data management and analyses accessible to developers to create new tools and implement their own algorithms using the OpenMS library. OpenMS is free software available under the [[BSD licenses|3-clause BSD licence]] (previously under the LGPL).


Among others, it provides algorithms for signal processing, feature finding (including de-isotoping), visualization, map mapping and peptide identification. It supports [[Label-free quantification|label-free]] and isotopic-label based quantification (such as [[iTRAQ]] and [[Tandem mass tag|TMT]] and [[Stable isotope labeling by amino acids in cell culture|SILAC]]).
Among others, it provides algorithms for signal processing, feature finding (including de-isotoping), visualization, map mapping and peptide identification. It supports [[Label-free quantification|label-free]] and isotopic-label based quantification (such as [[iTRAQ]] and [[Tandem mass tag|TMT]] and [[Stable isotope labeling by amino acids in cell culture|SILAC]]).


The following graphical applications are part an OpenMS release:
TOPPView is a viewer software that allows visualization of mass spectrometric data on MS1 and MS2 level as well as in 3D; additionally it also displays chromatographic data from [[Selected reaction monitoring|SRM]] experiments (in version 1.10). TOPPAS is a graphic integrated workflow manager that allows chaining the TOPP tools into a reusable and reproducible workflow.<ref name="Junker-2012"/>


OpenMS is compatible with the current and the upcoming Proteomics Standard Initiative (PSI) formats for mass spectrometric data.
* TOPPView is a viewer that allows visualization of mass spectrometric data on MS1 and MS2 level as well as in 3D; additionally it also displays chromatographic data from [[Selected reaction monitoring|SRM]] experiments (in version 1.10). OpenMS is compatible with current and upcoming Proteomics Standard Initiative (PSI) formats for mass spectrometric data.
* TOPPAS is a graphical application to build and execute data processing pipelines which consist of TOPP tools.


== Releases ==
== Releases ==
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| {{Version |o |2.0 | sortKey="2.0"}}
| {{Version |o |2.0 | sortKey="2.0"}}
| April 2015
| April 2015
| mzQuantL, mzIdentML, mzTab, indexed mzML, Removal of [[GPL]] code, Switch to [[git (software)|git]], Support for Fido, MSGF+, Percolator
| mzQuantL, mzIdentML, mzTab, indexed [[mzML]], Removal of [[GPL]] code, Switch to [[git (software)|git]], Support for Fido, MSGF+, Percolator
|-
|-
| {{Version |o |2.0.1 | sortKey="2.0.1"}}
| {{Version |o |2.0.1 | sortKey="2.0.1"}}
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| {{Version |o |2.2.0 | sortKey="2.2.0"}}
| {{Version |o |2.2.0 | sortKey="2.2.0"}}
| July 2017
| July 2017
| Fast feature linking using a KD tree, RNA cross-linking support, SpectraST support, scanning SWATH support, SQLite file formats
| Fast feature linking using a KD tree, RNA cross-linking support, SpectraST support, scanning SWATH support, [[SQLite]] file formats
|-
|-
| {{Version |o |2.3.0 | sortKey="2.3.0"}}
| {{Version |o |2.3.0 | sortKey="2.3.0"}}
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| Protein-Protein Crosslinking, support for Comet, support for fractions, TMT 11plex, improved build for Python bindings
| Protein-Protein Crosslinking, support for Comet, support for fractions, TMT 11plex, improved build for Python bindings
|-
|-
| {{Version |c |2.4.0 | sortKey="2.4.0"}}
| {{Version |o |2.4.0 | sortKey="2.4.0"}}
| October 2018
| October 2018
| Support MaraCluster, Crux, MSFragger, MSstats, SIRIUS, visualization of ion mobility and DIA, library improvements
| Support MaraCluster, Crux, MSFragger, MSstats, SIRIUS, visualization of ion mobility and DIA, library improvements
|-
| {{Version |o |2.5.0 | sortKey="2.5.0"}}
| February 2020
| Support RNA mass spectrometry, QualityControl workflow, extended OpenSWATH support, ProteomicsLFQ
|-
| {{Version |o | 2.6.0 | sortKey="2.6.0"}}
| September 2020
| PyOpenMS [[python wheel|wheel]] builds, Database suitability tool, SLIM labelling support
|-
| {{Version|o|2.7.0|sortKey="2.7.0"}}
| July 2021
| Improved support of NOVOR and MSFragger and for SIRIUS 4.9.0, export of mzQC format in QCCalculator, improved reading and writing of NIST MSP files
|-
| {{Version|o|3.1.0|sortKey="3.1.0"}}
| July 2023
| Added FLASHDeconv, and FLASHDeconvWizard GUI. Removed obsolete tool adapters. Major improvements to documentation.
|
|-
|{{Version|o|3.1.0|sortKey="3.1.0"}}
|October 2023
|Added SageAdapter; Require some advanced instruction sets (SSE3, AVX, Neon). Documentation fixes (TOPPAS and developer tutorial).
|
|-
| {{Version|c|3.2.0|sortKey="3.2.0"}}
|September 2024
|Support SubsetNeighborSearch (SNS). SiriusAdapter reworked. Various improvements to TOPPView and TOPPAS. Export for Common Workflow Language (CWL).
|
|}
|}
<small>{{Version|l|show=11101}}</small>
<small>{{Version|l|show=11101}}</small>
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<references />
<references />


*
* Sturm M, Bertsch A, Groepl C, Hildebrandt A, Hussong R, Lange E, Pfeifer N, Schulz-Trieglaff O, Zerck A, Reinert K, Kohlbacher O: '''OpenMS – An open-source software framework for mass spectrometry.''' ''BMC Bioinformatics'' 2008, '''9:'''163.([http://www.biomedcentral.com/1471-2105/9/163 fulltext])
* Kohlbacher O, Reinert K, Gröpl C, Lange E, Pfeifer N, Schulz-Trieglaff O, Sturm M: '''TOPP - the OpenMS proteomics pipeline.''' ''Bioinformatics'' 2007, '''23(2):'''e191-7. ([http://bioinformatics.oxfordjournals.org/cgi/content/full/23/2/e191 fulltext])
* {{cite journal |vauthors=Röst HL, Sachsenberg T, Aiche S, Bielow C, Weisser H, Aicheler F, Andreotti S, Ehrlich HC, Gutenbrunner P, Kenar E, Liang X, Nahnsen S, Nilse L, Pfeuffer J, Rosenberger G, Rurik M, Schmitt U, Veit J, Walzer M, Wojnar D, Wolski WE, Schilling O, Choudhary JS, Malmström L, Aebersold R, Reinert K, Kohlbacher O |title=OpenMS: a flexible open-source software platform for mass spectrometry data analysis |journal=Nat. Methods |volume=13 |issue=9 |pages=741–8 |year=2016 |pmid=27575624 |doi=10.1038/nmeth.3959 |url=http://edoc.mdc-berlin.de/15966/13/15966oa.pdf }}


== External links ==
== External links ==
* [http://www.openms.de/ OpenMS Project Homepage]
* [https://www.openms.de/ OpenMS Project Homepage]
* [https://github.com/OpenMS/OpenMS OpenMS GitHub Page]
* {{GitHub|OpenMS/OpenMS}}
* [https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/index.html OpenMS Documentation]
* [http://sourceforge.net/projects/open-ms/ OpenMS Sourceforge Page (only code before 2014)]
* [https://pypi.python.org/pypi/pyopenms PyOpenMS page on PyPI]


[[Category:Free science software]]
[[Category:Free science software]]

Latest revision as of 18:23, 5 November 2024

OpenMS
Developer(s)Over 65 individuals
Initial release1 July 2007; 17 years ago (2007-07-01)
Stable release
3.2.0 / 18 September 2024; 3 months ago (2024-09-18)
Repository
Written inC++ (with bindings to Python)
Operating systemLinux, Windows, MacOS
Platformx86-64, ARM
Size215 MB[1]
Available inEnglish
TypeBioinformatics / Mass spectrometry software
LicenseBSD licenses 3-clause
Websiteopenms.de

OpenMS is an open-source project for data analysis and processing in mass spectrometry and is released under the 3-clause BSD licence. It supports most common operating systems including Microsoft Windows, MacOS and Linux.[2] [3]

OpenMS has tools for analysis of proteomics data, providing algorithms for signal processing, feature finding (including de-isotoping), visualization in 1D (spectra or chromatogram level), 2D and 3D, map mapping and peptide identification. It supports label-free and isotopic-label based quantification (such as iTRAQ and TMT and SILAC). OpenMS also supports metabolomics workflows and targeted analysis of DIA/SWATH data.[2] Furthermore, OpenMS provides tools for the analysis of cross linking data, including protein-protein, protein-RNA and protein-DNA cross linking. Lastly, OpenMS provides tools for analysis of RNA mass spectrometry data.

History

[edit]

OpenMS was originally released in 2007 in version 1.0 and was described in two articles published in Bioinformatics in 2007 and 2008 and has since seen continuous releases.[4][5] In 2009, the visualization tool TOPPView was published[6] and in 2012, the workflow manager and editor TOPPAS was described.[7] In 2013, a complete high-throughput label-free analysis pipeline using OpenMS 1.8 was described and compared with similar, proprietary software (such as MaxQuant and Progenesis QI). The authors conclude that "[...] all three software solutions produce adequate and largely comparable quantification results; all have some weaknesses, and none can outperform the other two in every aspect that we examined. However, the performance of OpenMS is on par with that of its two tested competitors [...]".[8]

The OpenMS 1.10 release contained several new analysis tools, including OpenSWATH (a tool for targeted DIA data analysis), a metabolomics feature finder and a TMT analysis tool. Furthermore, full support for TraML 1.0.0 and the search engine MyriMatch were added.[9] The OpenMS 1.11 release was the first release to contain fully integrated bindings to the Python programming language (termed pyOpenMS).[10] In addition, new tools were added to support QcML (for quality control) and for metabolomics accurate mass analysis. Multiple tools were significantly improved with regard to memory and CPU performance.[11]

With OpenMS 2.0, released in April 2015, the project provides a new version that has been completely cleared of GPL code and uses git (in combination with GitHub) for its version control and ticketing system. Other changes include support for mzIdentML, mzQuantML and mzTab while improvements in the kernel allow for faster access to data stored in mzML and provide a novel API for accessing mass spectrometric data.[12] In 2016, the new features of OpenMS 2.0 were described in an article in Nature Methods.[2]

In 2024, OpenMS 3.0[3] was released, providing support for a wide array of data analysis task in proteomics, metabolomics and MS-based transcriptomics.

OpenMS is currently developed with contributions from the group of Knut Reinert[13] at the Free University of Berlin, the group of Oliver Kohlbacher[14] at the University of Tübingen and the group of Hannes Roest[15] at University of Toronto.

Features

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OpenMS provides a set of over 100 different executable tools than can be chained together into pipelines for mass spectrometry data analysis (the TOPP Tools). It also provides visualization tools for spectra and chromatograms (1D), mass spectrometric heat maps (2D m/z vs RT) as well as a three-dimensional visualization of a mass spectrometry experiment. Finally, OpenMS also provides a C++ library (with bindings to Python available since 1.11) for LC/MS data management and analyses accessible to developers to create new tools and implement their own algorithms using the OpenMS library. OpenMS is free software available under the 3-clause BSD licence (previously under the LGPL).

Among others, it provides algorithms for signal processing, feature finding (including de-isotoping), visualization, map mapping and peptide identification. It supports label-free and isotopic-label based quantification (such as iTRAQ and TMT and SILAC).

The following graphical applications are part an OpenMS release:

  • TOPPView is a viewer that allows visualization of mass spectrometric data on MS1 and MS2 level as well as in 3D; additionally it also displays chromatographic data from SRM experiments (in version 1.10). OpenMS is compatible with current and upcoming Proteomics Standard Initiative (PSI) formats for mass spectrometric data.
  • TOPPAS is a graphical application to build and execute data processing pipelines which consist of TOPP tools.

Releases

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Version Date Features
Old version, no longer maintained: 1.6.0 November 2009 New version of TOPPAS, reading of compressed XML files, identification-based alignment
Old version, no longer maintained: 1.7.0 September 2010 Protein quantification, protXML support, create Inclusion/Exclusion lists
Old version, no longer maintained: 1.8.0 March 2011 Display identification results, QT Clustering-based feature linking
Old version, no longer maintained: 1.9.0 February 2012 metabolomics support, feature detection in raw (profile) data
Old version, no longer maintained: 1.10.0 March 2013 KNIME integration, support for targeted SWATH-MS analysis, TraML support, SuperHirn integration, MyriMatch support
Old version, no longer maintained: 1.11.0 August 2013 Support for Python bindings, performance improvements, Mascot 2.4 support
Old version, no longer maintained: 2.0 April 2015 mzQuantL, mzIdentML, mzTab, indexed mzML, Removal of GPL code, Switch to git, Support for Fido, MSGF+, Percolator
Old version, no longer maintained: 2.0.1 April 2016 faster file reading, improved support for mzIdentML and mzTab, elemental flux analysis, targeted assay generation, Support for Comet and Luciphor
Old version, no longer maintained: 2.1.0 November 2016 Metabolite SWATH-MS support, lowess-transformations for RT alignment, improved metabolic feature finding
Old version, no longer maintained: 2.2.0 July 2017 Fast feature linking using a KD tree, RNA cross-linking support, SpectraST support, scanning SWATH support, SQLite file formats
Old version, no longer maintained: 2.3.0 January 2018 Protein-Protein Crosslinking, support for Comet, support for fractions, TMT 11plex, improved build for Python bindings
Old version, no longer maintained: 2.4.0 October 2018 Support MaraCluster, Crux, MSFragger, MSstats, SIRIUS, visualization of ion mobility and DIA, library improvements
Old version, no longer maintained: 2.5.0 February 2020 Support RNA mass spectrometry, QualityControl workflow, extended OpenSWATH support, ProteomicsLFQ
Old version, no longer maintained: 2.6.0 September 2020 PyOpenMS wheel builds, Database suitability tool, SLIM labelling support
Old version, no longer maintained: 2.7.0 July 2021 Improved support of NOVOR and MSFragger and for SIRIUS 4.9.0, export of mzQC format in QCCalculator, improved reading and writing of NIST MSP files
Old version, no longer maintained: 3.1.0 July 2023 Added FLASHDeconv, and FLASHDeconvWizard GUI. Removed obsolete tool adapters. Major improvements to documentation.
Old version, no longer maintained: 3.1.0 October 2023 Added SageAdapter; Require some advanced instruction sets (SSE3, AVX, Neon). Documentation fixes (TOPPAS and developer tutorial).
Current stable version: 3.2.0 September 2024 Support SubsetNeighborSearch (SNS). SiriusAdapter reworked. Various improvements to TOPPView and TOPPAS. Export for Common Workflow Language (CWL).
Legend:
Old version, not maintained
Old version, still maintained
Latest version
Latest preview version
Future release

See also

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References

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  1. ^ OpenMS releases
  2. ^ a b c Röst HL, Sachsenberg T, Aiche S, Bielow C, Weisser H, Aicheler F, Andreotti S, Ehrlich HC, Gutenbrunner P, Kenar E, Liang X, Nahnsen S, Nilse L, Pfeuffer J, Rosenberger G, Rurik M, Schmitt U, Veit J, Walzer M, Wojnar D, Wolski WE, Schilling O, Choudhary JS, Malmström L, Aebersold R, Reinert K, Kohlbacher O (2016). "OpenMS: a flexible open-source software platform for mass spectrometry data analysis" (PDF). Nat. Methods. 13 (9): 741–8. doi:10.1038/nmeth.3959. PMID 27575624. S2CID 873670.
  3. ^ a b Pfeuffer J, Bielow C, Wein S, Jeong K, Netz E, Walter A, Alka O, Nilse L, Colaianni PD, McCloskey D, Kim J, Rosenberger G, Bichmann L, Walzer M, Veit J, Boudaud B, Bernt M, Patikas N, Pilz M, Startek MP, Kutuzova S, Heumos L, Charkow J, Sing JC, Feroz A, Siraj A, Weisser H, Dijkstra TM, Perez-Riverol Y, Röst H, Kohlbacher O, Sachsenberg T (2024). "OpenMS 3 enables reproducible analysis of large-scale mass spectrometry data". Nat. Methods. 21 (3): 365–67. doi:10.1038/s41592-024-02197-7. PMID 38366242.
  4. ^ Sturm, M.; Bertsch, A.; Gröpl, C.; Hildebrandt, A.; Hussong, R.; Lange, E.; Pfeifer, N.; Schulz-Trieglaff, O.; Zerck, A.; Reinert, K.; Kohlbacher, O. (2008). "OpenMS – an open-source software framework for mass spectrometry". BMC Bioinformatics. 9: 163. doi:10.1186/1471-2105-9-163. PMC 2311306. PMID 18366760.
  5. ^ Kohlbacher, O.; Reinert, K.; Gropl, C.; Lange, E.; Pfeifer, N.; Schulz-Trieglaff, O.; Sturm, M. (2007). "TOPP--the OpenMS proteomics pipeline". Bioinformatics. 23 (2): e191 – e197. doi:10.1093/bioinformatics/btl299. PMID 17237091.
  6. ^ Sturm, M.; Kohlbacher, O. (2009). "TOPPView: An Open-Source Viewer for Mass Spectrometry Data". Journal of Proteome Research. 8 (7): 3760–3763. doi:10.1021/pr900171m. PMID 19425593.
  7. ^ Junker, J.; Bielow, C.; Bertsch, A.; Sturm, M.; Reinert, K.; Kohlbacher, O. (2012). "TOPPAS: A Graphical Workflow Editor for the Analysis of High-Throughput Proteomics Data". Journal of Proteome Research. 11 (7): 3914–3920. doi:10.1021/pr300187f. PMID 22583024.
  8. ^ Weisser, H.; Nahnsen, S.; Grossmann, J.; Nilse, L.; Quandt, A.; Brauer, H.; Sturm, M.; Kenar, E.; Kohlbacher, O.; Aebersold, R.; Malmström, L. (2013). "An Automated Pipeline for High-Throughput Label-Free Quantitative Proteomics". Journal of Proteome Research. 12 (4): 1628–44. doi:10.1021/pr300992u. PMID 23391308.
  9. ^ "OpenMS 1.10 released". Retrieved 4 July 2013.
  10. ^ "pyopenms 1.11 : Python Package Index". Retrieved 27 October 2013.
  11. ^ "OpenMS 1.11 released". Retrieved 27 October 2013.
  12. ^ Röst HL, Schmitt U, Aebersold R, Malmström L (2015). "Fast and Efficient XML Data Access for Next-Generation Mass Spectrometry". PLOS ONE. 10 (4): e0125108. Bibcode:2015PLoSO..1025108R. doi:10.1371/journal.pone.0125108. PMC 4416046. PMID 25927999.
  13. ^ Reinert group
  14. ^ Kohlbacher group
  15. ^ Roest, Hannes. "Roest group".
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