\( \require{mhchem} \)
OpenChrom is an open source software for the analysis and visualization of mass spectrometric and chromatographic data.[4] Its focus is to handle native data files from several mass spectrometry systems (e.g. GC/MS, LC/MS, Py-GC/MS, HPLC-MS), vendors like Agilent Technologies, Varian, Shimadzu, Thermo Fisher, PerkinElmer and others. But also data formats from other detector types are supported recently.
OpenChrom supports only the analysis and representation of chromatographic and mass spectrometric data. It has no capabilities for data acquisition or control of vendor hardware. OpenChrom is built on the Eclipse Rich Client Platform (RCP), hence it is available for various operating systems, e.g. Microsoft Windows, macOS and Linux. It is distributed under the Eclipse Public License 1.0 (EPL). Third-party libraries are separated into single bundles and are released under various OSI compatible licenses.
History
ChemClipse version 0.7.0
OpenChrom was developed by Philip Wenig (SCJP, LPIC-1) as part of his PhD thesis at the University of Hamburg, Germany.[5] The focus of the thesis was to apply pattern recognition techniques on datasets recorded by analytical pyrolysis coupled with chromatography and mass spectrometry (Py-GC/MS).[6][7]
OpenChrom won the Thomas Krenn Open Source Award 2010[8] as well as the Eclipse Community Award 2011.[9] The developers are also founding members of the Eclipse Science Working Group.[10] After successful commercialization of contract development and services around the OpenChrom project, vendor Lablicate reinforced the commitment to Free/Libre/Open-Source Software with the release of ChemClipse in October 2016, which serves as the base for all OpenChrom products.[11]
Supported data formats
Each system vendor stores the recorded analysis data in its own proprietary format. That makes it difficult to compare data sets from different systems and vendors. Furthermore, it's a big drawback for interlaboratory tests. The aim of OpenChrom is to support a wide range of different mass spectrometry data formats natively.[12] OpenChrom takes care that the raw data files can't be modified according to the good laboratory practice. To help scientists OpenChrom supports several open formats to import and export the analysis results. In addition, OpenChrom offers its own open source format (*.ocb) that makes it possible to save the edited chromatogram as well as the peaks and identification results.
Mass selective detector
Agilent ChemStation *.D (DATA.MS and MSD1.MS)
AMDIS Library (*.msl)
Bruker Flex MALDI-MS (*.fid)
Chromtech (*.dat)
CSV (*.csv)
Finnigan (*.RAW)
Finnigan MAT95 (*.dat)
Finnigan ITDS (*.DAT)
Finnigan ITS40 (*.MS)
Finnigan Element II (*.dat)
JCAMP-DX (*.JDX)
Microsoft Excel (*.xlsx)
mzXML (*.mzXML)
mzData (*.mzData)
NetCDF (*.CDF)
NIST Text (*.msp)
Open Chromatography Binary (*.ocb)
Peak Loadings (*.mpl)
PerkinElmer (*.raw)
Varian SMS (*.SMS)
Varian XMS (*.XMS)
VG MassLab (*.DAT_001;1)
Shimadzu (*.qgd)
Shimadzu (*.spc)
Waters (*.RAW)
ZIP (*.zip)
Agilent ICP-MS (*.icp)
Finnigan ICIS (*.dat)
mzML (*.mzML)
mzMLb (*.mzMLb)
mz5 (*.mz5)
mzDB (*.mzDB)
SVG (*.svg)
MassHunter (*.D)
Finnigan ICIS (*.dat)
MassLynx (*.RAW)
Galactic Grams (*.cgm)
AnIML (*.animl)
GAML (*.gaml)
...
Flame ionization detector
Agilent FID (*.D/*.ch)
FID Text (*.xy)
NetCDF (*.cdf)
PerkinElmer (*.raw)
Varian (*.run)
Finnigan FID (*.dat)
Finnigan FID (*.raw)
Shimadzu (*.gcd)
Arw (*.arw)
AnIML (*.animl)
GAML (*.gaml)
...
Diode-array detection
Agilent DAD (*.UV/*.ch)
ABSciex
Chromulan
Shimadzu (*.lcd)
Waters Empower
AnIML (*.animl)
Fourier-transform infrared spectroscopy
Thermo Galactics (*.spc)
Thermo Fisher Nicolet (*.spa)
GAML (*.gaml)
Near-infrared spectroscopy
Bruker OPUS (*.0)
Other formats
Peak Loadings (*.mpl)
NIST-DB (*.msp)
AMDIS (*.msl)
AMDIS (*.cal)
AMDIS (*.ELU)
MassBank (*.txt)
SIRIUS (*.ms)
Major features
OpenChrom offers a variety of features to analyze chromatographic data:
Native handling of chromatographic data (MSD and FID)
Batch processing support
Baseline detector support
Peak detector, integrator support
Peak deconvolution
Peaks and mass spectrum identifier support
Quantitation support
Filter support (e.g. Mass Fragment and Scan Removal, noise reduction, Savitzky–Golay smoothing, CODA, backfolding)
Retention time shift support
Retention index support
Chromatogram overlay mode
Support for principal component analysis (PCA)
Do/undo/redo support
Integration of OpenOffice/LibreOffice and Microsoft Office
Extensible by plug-ins
Chromatogram peak pattern analysis
Chromatogram and peak database support
Update support
Subtract mass spectra support
Releases
The software was first released in 2010. Each release is named after a famous scientist.
Codename Eponym Date Version
Thomson Joseph John Thomson April 2010 0.1.0
Goldstein Eugen Goldstein May 2010 0.2.0
Wien Wilhelm Wien October 2010 0.3.0
Tswett Mikhail Semyonovich Tswett April 2011 0.4.0
Martin Archer John Porter Martin October 2011 0.5.0
Synge Richard L. M. Synge April 2012 0.6.0
Nernst Walther Nernst October 2012 0.7.0
Dempster Arthur Jeffrey Dempster July 2013 0.8.0
Mattauch Josef Mattauch July 2014 0.9.0
Aston Francis William Aston July 2015 1.0.0
Diels Otto Diels July 2016 1.1.0
Alder Kurt Alder August 2017 1.2.0
Dalton John Dalton August 2018 1.3.0
Lawrence Ernest Lawrence August 2019 1.4.0
McLafferty Fred McLafferty March 2022 1.5.0[note 1]
Old version
Older version, still maintained
Latest version
Future release
Rolling Release from here. Only the timestamp changes.
References
OpenChrom Contributors, Black Duck OpenHub
The OpenChrom Open Source Project on Open Hub
Eclipse Marketplace: OpenChrom
OpenChrom: a cross-platform open source software for the mass spectrometric analysis of chromatographic data, Philip Wenig, Juergen Odermatt, BMC Bioinformatics; 2010; doi:10.1186/1471-2105-11-405
Softwarebasierte Verfahren zur datenbankgestützten Identifizierung organischer Substanzen mittels analytischer Pyrolyse gekoppelt mit Gaschromatographie/Massenspektrometrie (Py-GC/MS), Philip Wenig, Dissertation; 2012; DNB-IDN 1027167683
Post-optimization of Py-GC/MS data: A case study using a new digital chemical noise reduction filter (NOISERA) to enhance the data quality utilizing OpenChrom mass spectrometric software, Philip Wenig, Journal of Analytical and Applied Pyrolysis; 2011; doi:10.1016/j.jaap.2011.05.013
Characterizing odorous emissions using new software for identifying peaks in chemometric models of gas chromatography – mass spectrometry datasets, K.R. Murphy, P. Wenig, G. Parcsi, T. Skov, R.M. Stuetz, Chemometrics and Intelligent Laboratory Systems; 2012; doi:10.1016/j.chemolab.2012.07.006
Werner Fischer: Winner Thomas Krenn Open Source Award 2010
Eclipse Foundation: Eclipse Community Awards Winners Announced, Santa Clara, CA - March 21, 2011
Diana Kupfer: Insight into the Eclipse Science Working Group, June 11, 2014
Philip Wenig: ChemClipse 0.7.0 released, October 2, 2016
Dąbrowski, Łukasz (2015-08-07). "Review of free data processing software for chromatography". Mediterranean Journal of Chemistry. 4 (4): 193–200. doi:10.13171/mjc.4.4.2015.15.09.16.35/dabrowski.
External links
OpenChrom Homepage
vte
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