OpenChrom

File:ChemClipse-0-7-0.png

OpenChrom was developed by Philip Wenig as part of his PhD thesis at the University of Hamburg, Germany.Softwarebasierte Verfahren zur datenbankgestützten Identifizierung organischer Substanzen mittels analytischer Pyrolyse gekoppelt mit Gaschromatographie/Massenspektrometrie (Py-GC/MS), Philip Wenig, Dissertation; 2012; {{DNB-IDN|1027167683}} 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).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}}

OpenChrom won the Thomas Krenn Open Source Award 2010Werner Fischer: [http://www.thomas-krenn.com/de/wiki/Thomas_Krenn_Open_Source_F%C3%B6rderung_2010 Winner Thomas Krenn Open Source Award 2010] as well as the Eclipse Community Award 2011.Eclipse Foundation: [http://www.eclipse.org/org/press-release/20110321_awardwinners.php Eclipse Community Awards Winners Announced], Santa Clara, CA - March 21, 2011 The developers are also founding members of the Eclipse Science Working Group.Diana Kupfer: [https://jaxenter.com/insight-into-the-eclipse-science-working-group-107880.html Insight into the Eclipse Science Working Group], June 11, 2014 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.Philip Wenig: [https://openchrom.wordpress.com/2016/10/02/chemclipse-0-7-0-released/ ChemClipse 0.7.0 released], October 2, 2016

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.{{Cite journal|last=Dąbrowski|first=Łukasz|date=2015-08-07|title=Review of free data processing software for chromatography|url=http://medjchem.com/index.php/medjchem/article/viewFile/197/239|journal=Mediterranean Journal of Chemistry|volume=4|issue=4|pages=193–200|doi=10.13171/mjc.4.4.2015.15.09.16.35/dabrowski|doi-access=free}} 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.

• 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)
• ...

• 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)
• ...

• Agilent DAD (*.UV/*.ch)
• ABSciex
• Chromulan
• Shimadzu (*.lcd)
• Waters Empower
• AnIML (*.animl)

• Thermo Galactics (*.spc)
• Thermo Fisher Nicolet (*.spa)
• GAML (*.gaml)

• Bruker OPUS (*.0)

• Peak Loadings (*.mpl)
• NIST-DB (*.msp)
• AMDIS (*.msl)
• AMDIS (*.cal)
• AMDIS (*.ELU)
• MassBank (*.txt)
• SIRIUS (*.ms)

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

The software was first released in 2010. Each release is named after a famous scientist.

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{{Reflist}}

• {{official website|https://www.openchrom.net}}

Category:Bioinformatics software

Category:Mass spectrometry software

Category:Chemistry software for Linux

Category:Science software for macOS

Category:Science software for Windows

Category:Chromatography software

Category:Eclipse software

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