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class="vector-toc-numb">2</span> <span>Supported data formats</span> </div> </a> <button aria-controls="toc-Supported_data_formats-sublist" class="cdx-button cdx-button--weight-quiet cdx-button--icon-only vector-toc-toggle"> <span class="vector-icon mw-ui-icon-wikimedia-expand"></span> <span>Toggle Supported data formats subsection</span> </button> <ul id="toc-Supported_data_formats-sublist" class="vector-toc-list"> <li id="toc-Mass_selective_detector" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Mass_selective_detector"> <div class="vector-toc-text"> <span class="vector-toc-numb">2.1</span> <span>Mass selective detector</span> </div> </a> <ul id="toc-Mass_selective_detector-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Flame_ionization_detector" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Flame_ionization_detector"> <div class="vector-toc-text"> <span class="vector-toc-numb">2.2</span> <span>Flame ionization detector</span> </div> </a> <ul id="toc-Flame_ionization_detector-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Diode-array_detection" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Diode-array_detection"> <div class="vector-toc-text"> <span class="vector-toc-numb">2.3</span> <span>Diode-array detection</span> </div> </a> <ul id="toc-Diode-array_detection-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Fourier-transform_infrared_spectroscopy" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Fourier-transform_infrared_spectroscopy"> <div class="vector-toc-text"> <span class="vector-toc-numb">2.4</span> <span>Fourier-transform infrared spectroscopy</span> </div> </a> <ul id="toc-Fourier-transform_infrared_spectroscopy-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Near-infrared_spectroscopy" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Near-infrared_spectroscopy"> <div class="vector-toc-text"> <span class="vector-toc-numb">2.5</span> <span>Near-infrared spectroscopy</span> </div> </a> <ul id="toc-Near-infrared_spectroscopy-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Other_formats" class="vector-toc-list-item vector-toc-level-2"> <a class="vector-toc-link" href="#Other_formats"> <div class="vector-toc-text"> <span class="vector-toc-numb">2.6</span> <span>Other formats</span> </div> </a> <ul id="toc-Other_formats-sublist" class="vector-toc-list"> </ul> </li> </ul> </li> <li id="toc-Major_features" class="vector-toc-list-item vector-toc-level-1 vector-toc-list-item-expanded"> <a class="vector-toc-link" href="#Major_features"> <div class="vector-toc-text"> <span class="vector-toc-numb">3</span> <span>Major features</span> </div> </a> <ul id="toc-Major_features-sublist" class="vector-toc-list"> </ul> </li> <li id="toc-Releases" class="vector-toc-list-item vector-toc-level-1 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data-mw-deduplicate="TemplateStyles:r1257001546">.mw-parser-output .infobox-subbox{padding:0;border:none;margin:-3px;width:auto;min-width:100%;font-size:100%;clear:none;float:none;background-color:transparent}.mw-parser-output .infobox-3cols-child{margin:auto}.mw-parser-output .infobox .navbar{font-size:100%}@media screen{html.skin-theme-clientpref-night .mw-parser-output .infobox-full-data:not(.notheme)>div:not(.notheme)[style]{background:#1f1f23!important;color:#f8f9fa}}@media screen and (prefers-color-scheme:dark){html.skin-theme-clientpref-os .mw-parser-output .infobox-full-data:not(.notheme) div:not(.notheme){background:#1f1f23!important;color:#f8f9fa}}@media(min-width:640px){body.skin--responsive .mw-parser-output .infobox-table{display:table!important}body.skin--responsive .mw-parser-output .infobox-table>caption{display:table-caption!important}body.skin--responsive .mw-parser-output .infobox-table>tbody{display:table-row-group}body.skin--responsive .mw-parser-output .infobox-table tr{display:table-row!important}body.skin--responsive .mw-parser-output .infobox-table th,body.skin--responsive .mw-parser-output .infobox-table td{padding-left:inherit;padding-right:inherit}}</style><table class="infobox vevent"><caption class="infobox-title summary">OpenChrom</caption><tbody><tr><td colspan="2" class="infobox-image logo"><span class="mw-default-size" typeof="mw:File/Frameless"><a href="/wiki/File:OpenChrom_Logo.svg" class="mw-file-description"><img src="//upload.wikimedia.org/wikipedia/commons/thumb/1/1a/OpenChrom_Logo.svg/120px-OpenChrom_Logo.svg.png" decoding="async" width="120" height="73" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/1/1a/OpenChrom_Logo.svg/180px-OpenChrom_Logo.svg.png 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/1/1a/OpenChrom_Logo.svg/240px-OpenChrom_Logo.svg.png 2x" data-file-width="117" data-file-height="71" /></a></span></td></tr><tr><td colspan="2" class="infobox-image logo"><span class="mw-default-size" typeof="mw:File/Frameless"><a href="/wiki/File:OpenChrom_1.5.0_peak_traces.png" class="mw-file-description"><img src="//upload.wikimedia.org/wikipedia/commons/thumb/c/c6/OpenChrom_1.5.0_peak_traces.png/220px-OpenChrom_1.5.0_peak_traces.png" decoding="async" width="220" height="124" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/c/c6/OpenChrom_1.5.0_peak_traces.png/330px-OpenChrom_1.5.0_peak_traces.png 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/c/c6/OpenChrom_1.5.0_peak_traces.png/440px-OpenChrom_1.5.0_peak_traces.png 2x" data-file-width="1920" data-file-height="1080" /></a></span><div class="infobox-caption">Screenshot of OpenChrom version 1.5.0 "McLafferty"</div></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Programmer" title="Programmer">Developer(s)</a></th><td class="infobox-data">Lablicate & <a href="/wiki/Scientific_community" title="Scientific community">Scientific community</a><sup id="cite_ref-1" class="reference"><a href="#cite_note-1"><span class="cite-bracket">[</span>1<span class="cite-bracket">]</span></a></sup></td></tr><tr style="display: none;"><td colspan="2" class="infobox-full-data"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1257001546"></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Software_release_life_cycle" title="Software release life cycle">Stable release</a></th><td class="infobox-data"><div style="margin:0px;">1.5.0 (<a href="/wiki/Rolling_release" title="Rolling release">rolling</a>) </div></td></tr><tr style="display:none"><td colspan="2"> </td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Written in</th><td class="infobox-data">Java<sup id="cite_ref-openhub_2-0" class="reference"><a href="#cite_note-openhub-2"><span class="cite-bracket">[</span>2<span class="cite-bracket">]</span></a></sup></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Operating_system" title="Operating system">Operating system</a></th><td class="infobox-data"><a href="/wiki/Cross-platform" class="mw-redirect" title="Cross-platform">Cross-platform</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Software_categories#Categorization_approaches" title="Software categories">Type</a></th><td class="infobox-data"><a href="/wiki/Chemoinformatics" class="mw-redirect" title="Chemoinformatics">Chemoinformatics</a>/<a href="/wiki/Bioinformatics" title="Bioinformatics">Bioinformatics</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Software_license" title="Software license">License</a></th><td class="infobox-data"><a href="/wiki/Eclipse_Public_License" title="Eclipse Public License">EPL</a>, Third-party libraries under various <a href="/wiki/Open_Source_Initiative" title="Open Source Initiative">OSI</a> compatible licenses<sup id="cite_ref-3" class="reference"><a href="#cite_note-3"><span class="cite-bracket">[</span>3<span class="cite-bracket">]</span></a></sup></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Website</th><td class="infobox-data"><a rel="nofollow" class="external free" href="https://www.openchrom.net">https://www.openchrom.net</a></td></tr></tbody></table> <p><b>OpenChrom</b> is an <a href="/wiki/Open-source_software" title="Open-source software">open source software</a> for the analysis and visualization of <a href="/wiki/Mass_spectrometry" title="Mass spectrometry">mass spectrometric</a> and <a href="/wiki/Chromatography" title="Chromatography">chromatographic</a> data.<sup id="cite_ref-4" class="reference"><a href="#cite_note-4"><span class="cite-bracket">[</span>4<span class="cite-bracket">]</span></a></sup> 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 <a href="/wiki/Agilent" class="mw-redirect" title="Agilent">Agilent Technologies</a>, <a href="/wiki/Varian_Associates" title="Varian Associates">Varian</a>, <a href="/wiki/Shimadzu" title="Shimadzu">Shimadzu</a>, <a href="/wiki/Thermo_fisher" class="mw-redirect" title="Thermo fisher">Thermo Fisher</a>, <a href="/wiki/Perkin_Elmer" class="mw-redirect" title="Perkin Elmer">PerkinElmer</a> and others. But also data formats from other detector types are supported recently. </p><p>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 <a href="/wiki/Eclipse_(software)#Rich_Client_Platform" title="Eclipse (software)">Eclipse Rich Client Platform</a> (RCP), hence it is available for various operating systems, e.g. <a href="/wiki/Microsoft_Windows" title="Microsoft Windows">Microsoft Windows</a>, <a href="/wiki/MacOS" title="MacOS">macOS</a> and <a href="/wiki/Linux" title="Linux">Linux</a>. It is distributed under the <a href="/wiki/Eclipse_Public_License" title="Eclipse Public License">Eclipse Public License</a> 1.0 (EPL). Third-party libraries are separated into single bundles and are released under various <a href="/wiki/Open_Source_Initiative" title="Open Source Initiative">OSI</a> compatible licenses. </p> <meta property="mw:PageProp/toc" /> <div class="mw-heading mw-heading2"><h2 id="History">History</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OpenChrom&action=edit&section=1" title="Edit section: History"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <figure class="mw-default-size" typeof="mw:File/Thumb"><a href="/wiki/File:ChemClipse-0-7-0.png" class="mw-file-description"><img src="//upload.wikimedia.org/wikipedia/commons/thumb/0/0f/ChemClipse-0-7-0.png/220px-ChemClipse-0-7-0.png" decoding="async" width="220" height="124" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/0/0f/ChemClipse-0-7-0.png/330px-ChemClipse-0-7-0.png 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/0/0f/ChemClipse-0-7-0.png/440px-ChemClipse-0-7-0.png 2x" data-file-width="1920" data-file-height="1080" /></a><figcaption>ChemClipse version 0.7.0</figcaption></figure> <p>OpenChrom was developed by Philip Wenig as part of his PhD thesis at the <a href="/wiki/University_of_Hamburg" title="University of Hamburg">University of Hamburg</a>, Germany.<sup id="cite_ref-5" class="reference"><a href="#cite_note-5"><span class="cite-bracket">[</span>5<span class="cite-bracket">]</span></a></sup> 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).<sup id="cite_ref-6" class="reference"><a href="#cite_note-6"><span class="cite-bracket">[</span>6<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-7" class="reference"><a href="#cite_note-7"><span class="cite-bracket">[</span>7<span class="cite-bracket">]</span></a></sup> </p><p>OpenChrom won the Thomas Krenn Open Source Award 2010<sup id="cite_ref-8" class="reference"><a href="#cite_note-8"><span class="cite-bracket">[</span>8<span class="cite-bracket">]</span></a></sup> as well as the Eclipse Community Award 2011.<sup id="cite_ref-9" class="reference"><a href="#cite_note-9"><span class="cite-bracket">[</span>9<span class="cite-bracket">]</span></a></sup> The developers are also founding members of the Eclipse Science Working Group.<sup id="cite_ref-10" class="reference"><a href="#cite_note-10"><span class="cite-bracket">[</span>10<span class="cite-bracket">]</span></a></sup> After successful commercialization of contract development and services around the OpenChrom project, vendor Lablicate reinforced the commitment to <a href="/wiki/Free/Libre/Open-Source_Software" class="mw-redirect" title="Free/Libre/Open-Source Software">Free/Libre/Open-Source Software</a> with the release of ChemClipse in October 2016, which serves as the base for all OpenChrom products.<sup id="cite_ref-11" class="reference"><a href="#cite_note-11"><span class="cite-bracket">[</span>11<span class="cite-bracket">]</span></a></sup> </p> <div class="mw-heading mw-heading2"><h2 id="Supported_data_formats">Supported data formats</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OpenChrom&action=edit&section=2" title="Edit section: Supported data formats"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>Each system vendor stores the recorded analysis data in its own <a href="/wiki/Proprietary_format" class="mw-redirect" title="Proprietary format">proprietary format</a>. 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 <a href="/wiki/Mass_spectrometry_data_format" title="Mass spectrometry data format">mass spectrometry data formats</a> natively.<sup id="cite_ref-12" class="reference"><a href="#cite_note-12"><span class="cite-bracket">[</span>12<span class="cite-bracket">]</span></a></sup> OpenChrom takes care that the <a href="/wiki/Raw_data" title="Raw data">raw data</a> files can't be modified according to the <a href="/wiki/Good_laboratory_practice" title="Good laboratory practice">good laboratory practice</a>. To help scientists OpenChrom supports several <a href="/wiki/Open_formats" class="mw-redirect" title="Open formats">open formats</a> 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. </p> <div class="mw-heading mw-heading3"><h3 id="Mass_selective_detector"><a href="/wiki/Mass_selective_detector" class="mw-redirect" title="Mass selective detector">Mass selective detector</a></h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OpenChrom&action=edit&section=3" title="Edit section: Mass selective detector"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li><a href="/wiki/Agilent_ChemStation" title="Agilent ChemStation">Agilent ChemStation</a> *.D (DATA.MS and MSD1.MS)</li> <li>AMDIS Library (*.msl)</li> <li>Bruker Flex MALDI-MS (*.fid)</li> <li>Chromtech (*.dat)</li> <li><a href="/wiki/CSV_(file_format)" class="mw-redirect" title="CSV (file format)">CSV</a> (*.csv)</li> <li>Finnigan (*.RAW)</li> <li>Finnigan MAT95 (*.dat)</li> <li>Finnigan ITDS (*.DAT)</li> <li>Finnigan ITS40 (*.MS)</li> <li>Finnigan Element II (*.dat)</li> <li><a href="/wiki/JCAMP-DX" title="JCAMP-DX">JCAMP-DX</a> (*.JDX)</li> <li><a href="/wiki/Microsoft_Excel" title="Microsoft Excel">Microsoft Excel</a> (*.xlsx)</li> <li><a href="/wiki/MzXML" class="mw-redirect" title="MzXML">mzXML</a> (*.mzXML)</li> <li><a href="/wiki/MzData" class="mw-redirect" title="MzData">mzData</a> (*.mzData)</li> <li><a href="/wiki/NetCDF" title="NetCDF">NetCDF</a> (*.CDF)</li> <li>NIST Text (*.msp)</li> <li>Open Chromatography Binary (*.ocb)</li> <li>Peak Loadings (*.mpl)</li> <li>PerkinElmer (*.raw)</li> <li>Varian SMS (*.SMS)</li> <li>Varian XMS (*.XMS)</li> <li>VG MassLab (*.DAT_001;1)</li> <li>Shimadzu (*.qgd)</li> <li>Shimadzu (*.spc)</li> <li>Waters (*.RAW)</li> <li><a href="/wiki/Zip_(file_format)" class="mw-redirect" title="Zip (file format)">ZIP</a> (*.zip)</li> <li>Agilent ICP-MS (*.icp)</li> <li>Finnigan ICIS (*.dat)</li> <li><a href="/wiki/MzML" class="mw-redirect" title="MzML">mzML</a> (*.mzML)</li> <li><a href="/wiki/MzMLb" class="mw-redirect" title="MzMLb">mzMLb</a> (*.mzMLb)</li> <li><a href="/wiki/Mz5" class="mw-redirect" title="Mz5">mz5</a> (*.mz5)</li> <li><a href="/wiki/MzDB" class="mw-redirect" title="MzDB">mzDB</a> (*.mzDB)</li> <li><a href="/wiki/Scalable_Vector_Graphics" class="mw-redirect" title="Scalable Vector Graphics">SVG</a> (*.svg)</li> <li>MassHunter (*.D)</li> <li>Finnigan ICIS (*.dat)</li> <li><a href="/wiki/MassLynx" title="MassLynx">MassLynx</a> (*.RAW)</li> <li>Galactic Grams (*.cgm)</li> <li><a href="/wiki/AnIML" title="AnIML">AnIML</a> (*.animl)</li> <li>GAML (*.gaml)</li> <li>...</li></ul> <div class="mw-heading mw-heading3"><h3 id="Flame_ionization_detector"><a href="/wiki/Flame_ionization_detector" title="Flame ionization detector">Flame ionization detector</a></h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OpenChrom&action=edit&section=4" title="Edit section: Flame ionization detector"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li>Agilent FID (*.D/*.ch)</li> <li>FID Text (*.xy)</li> <li>NetCDF (*.cdf)</li> <li>PerkinElmer (*.raw)</li> <li>Varian (*.run)</li> <li>Finnigan FID (*.dat)</li> <li>Finnigan FID (*.raw)</li> <li>Shimadzu (*.gcd)</li> <li>Arw (*.arw)</li> <li>AnIML (*.animl)</li> <li>GAML (*.gaml)</li> <li>...</li></ul> <div class="mw-heading mw-heading3"><h3 id="Diode-array_detection"><a href="/wiki/Diode-array_detection" class="mw-redirect" title="Diode-array detection">Diode-array detection</a></h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OpenChrom&action=edit&section=5" title="Edit section: Diode-array detection"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li>Agilent DAD (*.UV/*.ch)</li> <li>ABSciex</li> <li>Chromulan</li> <li>Shimadzu (*.lcd)</li> <li>Waters Empower</li> <li>AnIML (*.animl)</li></ul> <div class="mw-heading mw-heading3"><h3 id="Fourier-transform_infrared_spectroscopy"><a href="/wiki/Fourier-transform_infrared_spectroscopy" title="Fourier-transform infrared spectroscopy">Fourier-transform infrared spectroscopy</a></h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OpenChrom&action=edit&section=6" title="Edit section: Fourier-transform infrared spectroscopy"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li><a href="/wiki/SPC_file_format" title="SPC file format">Thermo Galactics (*.spc)</a></li> <li>Thermo Fisher Nicolet (*.spa)</li> <li>GAML (*.gaml)</li></ul> <div class="mw-heading mw-heading3"><h3 id="Near-infrared_spectroscopy"><a href="/wiki/Near-infrared_spectroscopy" title="Near-infrared spectroscopy">Near-infrared spectroscopy</a></h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OpenChrom&action=edit&section=7" title="Edit section: Near-infrared spectroscopy"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li>Bruker OPUS (*.0)</li></ul> <div class="mw-heading mw-heading3"><h3 id="Other_formats">Other formats</h3><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OpenChrom&action=edit&section=8" title="Edit section: Other formats"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li>Peak Loadings (*.mpl)</li> <li><a href="/wiki/National_Institute_of_Standards_and_Technology" title="National Institute of Standards and Technology">NIST</a>-DB (*.msp)</li> <li>AMDIS (*.msl)</li> <li>AMDIS (*.cal)</li> <li>AMDIS (*.ELU)</li> <li><a href="/wiki/MassBank_(database)" class="mw-redirect" title="MassBank (database)">MassBank</a> (*.txt)</li> <li>SIRIUS (*.ms)</li></ul> <div class="mw-heading mw-heading2"><h2 id="Major_features">Major features</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OpenChrom&action=edit&section=9" title="Edit section: Major features"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>OpenChrom offers a variety of features to analyze chromatographic data: </p> <ul><li>Native handling of chromatographic data (MSD and FID)</li> <li><a href="/wiki/Batch_processing" title="Batch processing">Batch processing</a> support</li> <li>Baseline detector support</li> <li>Peak detector, integrator support</li> <li>Peak deconvolution</li> <li>Peaks and mass spectrum identifier support</li> <li>Quantitation support</li> <li>Filter support (e.g. Mass Fragment and Scan Removal, noise reduction, <a href="/wiki/Savitzky%E2%80%93Golay_filter" title="Savitzky–Golay filter">Savitzky–Golay smoothing</a>, <a href="/wiki/Component_detection_algorithm" title="Component detection algorithm">CODA</a>, backfolding)</li> <li><a href="/wiki/Retention_time" class="mw-redirect" title="Retention time">Retention time</a> shift support</li> <li>Retention index support</li> <li>Chromatogram overlay mode</li> <li>Support for <a href="/wiki/Principal_component_analysis" title="Principal component analysis">principal component analysis</a> (PCA)</li> <li>Do/<a href="/wiki/Undo" title="Undo">undo</a>/redo support</li> <li>Integration of <a href="/wiki/Apache_OpenOffice" title="Apache OpenOffice">OpenOffice</a>/<a href="/wiki/LibreOffice" title="LibreOffice">LibreOffice</a> and <a href="/wiki/Microsoft_Office" title="Microsoft Office">Microsoft Office</a></li> <li>Extensible by <a href="/wiki/Plug-in_(computing)" title="Plug-in (computing)">plug-ins</a></li> <li>Chromatogram peak pattern analysis</li> <li>Chromatogram and peak database support</li> <li><a href="/wiki/Software_update" class="mw-redirect" title="Software update">Update support</a></li> <li>Subtract mass spectra support</li></ul> <div class="mw-heading mw-heading2"><h2 id="Releases">Releases</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OpenChrom&action=edit&section=10" title="Edit section: Releases"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>The software was first released in 2010. Each release is named after a famous scientist. </p> <table class="wikitable sortable"> <tbody><tr> <th>Codename </th> <th>Eponym </th> <th>Date </th> <th>Version </th></tr> <tr> <td>Thomson </td> <td><a href="/wiki/Joseph_John_Thomson" class="mw-redirect" title="Joseph John Thomson">Joseph John Thomson</a> </td> <td>April 2010 </td> <td style="color:black; background-color: #FDB3AB;" title="Old version, no longer maintained" data-sort-value=""><span style="display: none;">Old version, no longer maintained:</span> 0.1.0 </td></tr> <tr> <td>Goldstein </td> <td><a href="/wiki/Eugen_Goldstein" title="Eugen Goldstein">Eugen Goldstein</a> </td> <td>May 2010 </td> <td style="color:black; background-color: #FDB3AB;" title="Old version, no longer maintained" data-sort-value=""><span style="display: none;">Old version, no longer maintained:</span> 0.2.0 </td></tr> <tr> <td>Wien </td> <td><a href="/wiki/Wilhelm_Wien" title="Wilhelm Wien">Wilhelm Wien</a> </td> <td>October 2010 </td> <td style="color:black; background-color: #FDB3AB;" title="Old version, no longer maintained" data-sort-value=""><span style="display: none;">Old version, no longer maintained:</span> 0.3.0 </td></tr> <tr> <td>Tswett </td> <td><a href="/wiki/Mikhail_Tsvet" title="Mikhail Tsvet">Mikhail Semyonovich Tswett</a> </td> <td>April 2011 </td> <td style="color:black; background-color: #FDB3AB;" title="Old version, no longer maintained" data-sort-value=""><span style="display: none;">Old version, no longer maintained:</span> 0.4.0 </td></tr> <tr> <td>Martin </td> <td><a href="/wiki/Archer_John_Porter_Martin" class="mw-redirect" title="Archer John Porter Martin">Archer John Porter Martin</a> </td> <td>October 2011 </td> <td style="color:black; background-color: #FDB3AB;" title="Old version, no longer maintained" data-sort-value=""><span style="display: none;">Old version, no longer maintained:</span> 0.5.0 </td></tr> <tr> <td>Synge </td> <td><a href="/wiki/Richard_Laurence_Millington_Synge" title="Richard Laurence Millington Synge">Richard L. M. Synge</a> </td> <td>April 2012 </td> <td style="color:black; background-color: #FDB3AB;" title="Old version, no longer maintained" data-sort-value=""><span style="display: none;">Old version, no longer maintained:</span> 0.6.0 </td></tr> <tr> <td>Nernst </td> <td><a href="/wiki/Walther_Nernst" title="Walther Nernst">Walther Nernst</a> </td> <td>October 2012 </td> <td style="color:black; background-color: #FDB3AB;" title="Old version, no longer maintained" data-sort-value=""><span style="display: none;">Old version, no longer maintained:</span> 0.7.0 </td></tr> <tr> <td>Dempster </td> <td><a href="/wiki/Arthur_Jeffrey_Dempster" title="Arthur Jeffrey Dempster">Arthur Jeffrey Dempster</a> </td> <td>July 2013 </td> <td style="color:black; background-color: #FDB3AB;" title="Old version, no longer maintained" data-sort-value=""><span style="display: none;">Old version, no longer maintained:</span> 0.8.0 </td></tr> <tr> <td>Mattauch </td> <td><a href="/wiki/Josef_Mattauch" title="Josef Mattauch">Josef Mattauch</a> </td> <td>July 2014 </td> <td style="color:black; background-color: #FDB3AB;" title="Old version, no longer maintained" data-sort-value=""><span style="display: none;">Old version, no longer maintained:</span> 0.9.0 </td></tr> <tr> <td>Aston </td> <td><a href="/wiki/Francis_William_Aston" title="Francis William Aston">Francis William Aston</a> </td> <td>July 2015 </td> <td style="color:black; background-color: #FDB3AB;" title="Old version, no longer maintained" data-sort-value=""><span style="display: none;">Old version, no longer maintained:</span> 1.0.0 </td></tr> <tr> <td>Diels </td> <td><a href="/wiki/Otto_Diels" title="Otto Diels">Otto Diels</a> </td> <td>July 2016 </td> <td style="color:black; background-color: #FDB3AB;" title="Old version, no longer maintained" data-sort-value=""><span style="display: none;">Old version, no longer maintained:</span> 1.1.0 </td></tr> <tr> <td>Alder </td> <td><a href="/wiki/Kurt_Alder" title="Kurt Alder">Kurt Alder</a> </td> <td>August 2017 </td> <td style="color:black; background-color: #FDB3AB;" title="Old version, no longer maintained" data-sort-value=""><span style="display: none;">Old version, no longer maintained:</span> 1.2.0 </td></tr> <tr> <td>Dalton </td> <td><a href="/wiki/John_Dalton" title="John Dalton">John Dalton</a> </td> <td>August 2018 </td> <td style="color:black; background-color: #FDB3AB;" title="Old version, no longer maintained" data-sort-value=""><span style="display: none;">Old version, no longer maintained:</span> 1.3.0 </td></tr> <tr> <td>Lawrence </td> <td><a href="/wiki/Ernest_Lawrence" title="Ernest Lawrence">Ernest Lawrence</a> </td> <td>August 2019 </td> <td style="color:black; background-color: #FDB3AB;" title="Old version, no longer maintained" data-sort-value=""><span style="display: none;">Old version, no longer maintained:</span> 1.4.0 </td></tr> <tr> <td>McLafferty </td> <td><a href="/wiki/Fred_McLafferty" title="Fred McLafferty">Fred McLafferty</a> </td> <td>March 2022 </td> <td class="templateVersion c" style="color:black; background-color: #D4F4B4;" title="Current stable version" data-sort-value=""><span style="display: none;">Current stable version:</span> <b>1.5.0<sup id="cite_ref-13" class="reference"><a href="#cite_note-13"><span class="cite-bracket">[</span>note 1<span class="cite-bracket">]</span></a></sup> </b> </td></tr></tbody></table> <small><div class="templateVersion l" style="margin-left: -1em;"><div style="float: left; margin-left: 1em; display: none;"><span style="white-space: nowrap;"><b>Legend:</b></span></div><div style="float: left; margin-left: 1em;"><span style="border-left: 1.2em solid #FDB3AB; padding-left: 0.3em; white-space: nowrap;" title="Old version, no longer maintained">Old version, not maintained</span></div><div style="float: left; margin-left: 1em;"><span style="border-left: 1.2em solid #FEF8C6; padding-left: 0.3em; white-space: nowrap;" title="Old version, yet still maintained">Old version, still maintained</span></div><div style="float: left; margin-left: 1em;"><span style="border-left: 1.2em solid #D4F4B4; padding-left: 0.3em; white-space: nowrap;" title="Latest stable version"><b>Latest version</b></span></div><div style="float: left; margin-left: 1em; display: none;"><span style="border-left: 1.2em solid #FED1A0; padding-left: 0.3em; white-space: nowrap;" title="Latest preview of a future release">Latest preview version</span></div><div style="float: left; margin-left: 1em;"><span style="border-left: 1.2em solid #C1E6F5; padding-left: 0.3em; white-space: nowrap;" title="A future release">Future release</span></div><div style="clear: left;"></div></div></small> <style data-mw-deduplicate="TemplateStyles:r1239543626">.mw-parser-output .reflist{margin-bottom:0.5em;list-style-type:decimal}@media screen{.mw-parser-output .reflist{font-size:90%}}.mw-parser-output .reflist .references{font-size:100%;margin-bottom:0;list-style-type:inherit}.mw-parser-output .reflist-columns-2{column-width:30em}.mw-parser-output .reflist-columns-3{column-width:25em}.mw-parser-output .reflist-columns{margin-top:0.3em}.mw-parser-output .reflist-columns ol{margin-top:0}.mw-parser-output .reflist-columns li{page-break-inside:avoid;break-inside:avoid-column}.mw-parser-output .reflist-upper-alpha{list-style-type:upper-alpha}.mw-parser-output .reflist-upper-roman{list-style-type:upper-roman}.mw-parser-output .reflist-lower-alpha{list-style-type:lower-alpha}.mw-parser-output .reflist-lower-greek{list-style-type:lower-greek}.mw-parser-output .reflist-lower-roman{list-style-type:lower-roman}</style><div class="reflist"> <div class="mw-references-wrap"><ol class="references"> <li id="cite_note-13"><span class="mw-cite-backlink"><b><a href="#cite_ref-13">^</a></b></span> <span class="reference-text"><a href="/wiki/Rolling_Release" class="mw-redirect" title="Rolling Release">Rolling Release</a> from here. Only the <a href="/wiki/Timestamp" title="Timestamp">timestamp</a> changes.</span> </li> </ol></div></div> <div class="mw-heading mw-heading2"><h2 id="References">References</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OpenChrom&action=edit&section=11" title="Edit section: References"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1239543626"><div class="reflist"> <div class="mw-references-wrap mw-references-columns"><ol class="references"> <li id="cite_note-1"><span class="mw-cite-backlink"><b><a href="#cite_ref-1">^</a></b></span> <span class="reference-text"><a rel="nofollow" class="external text" href="https://www.openhub.net/p/openchrom/contributors?query=&time_span=&sort=commits">OpenChrom Contributors</a>, Black Duck <a href="/wiki/OpenHub" class="mw-redirect" title="OpenHub">OpenHub</a></span> </li> <li id="cite_note-openhub-2"><span class="mw-cite-backlink"><b><a href="#cite_ref-openhub_2-0">^</a></b></span> <span class="reference-text"><a rel="nofollow" class="external text" href="https://www.openhub.net/p/openchrom">The OpenChrom Open Source Project</a> on <a href="/wiki/Open_Hub" title="Open Hub">Open Hub</a></span> </li> <li id="cite_note-3"><span class="mw-cite-backlink"><b><a href="#cite_ref-3">^</a></b></span> <span class="reference-text"><a href="/wiki/Eclipse_(software)" title="Eclipse (software)">Eclipse</a> Marketplace: <a rel="nofollow" class="external text" href="https://marketplace.eclipse.org/content/openchrom">OpenChrom</a></span> </li> <li id="cite_note-4"><span class="mw-cite-backlink"><b><a href="#cite_ref-4">^</a></b></span> <span class="reference-text"><i>OpenChrom: a cross-platform open source software for the mass spectrometric analysis of chromatographic data</i>, Philip Wenig, Juergen Odermatt, <i><a href="/wiki/BMC_Bioinformatics" title="BMC Bioinformatics">BMC Bioinformatics</a></i>; <b>2010</b>; <style data-mw-deduplicate="TemplateStyles:r1238218222">.mw-parser-output cite.citation{font-style:inherit;word-wrap:break-word}.mw-parser-output .citation q{quotes:"\"""\"""'""'"}.mw-parser-output .citation:target{background-color:rgba(0,127,255,0.133)}.mw-parser-output .id-lock-free.id-lock-free a{background:url("//upload.wikimedia.org/wikipedia/commons/6/65/Lock-green.svg")right 0.1em center/9px no-repeat}.mw-parser-output .id-lock-limited.id-lock-limited a,.mw-parser-output .id-lock-registration.id-lock-registration a{background:url("//upload.wikimedia.org/wikipedia/commons/d/d6/Lock-gray-alt-2.svg")right 0.1em center/9px no-repeat}.mw-parser-output .id-lock-subscription.id-lock-subscription a{background:url("//upload.wikimedia.org/wikipedia/commons/a/aa/Lock-red-alt-2.svg")right 0.1em center/9px no-repeat}.mw-parser-output .cs1-ws-icon a{background:url("//upload.wikimedia.org/wikipedia/commons/4/4c/Wikisource-logo.svg")right 0.1em center/12px no-repeat}body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-free a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-limited a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-registration a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .id-lock-subscription a,body:not(.skin-timeless):not(.skin-minerva) .mw-parser-output .cs1-ws-icon a{background-size:contain;padding:0 1em 0 0}.mw-parser-output .cs1-code{color:inherit;background:inherit;border:none;padding:inherit}.mw-parser-output .cs1-hidden-error{display:none;color:var(--color-error,#d33)}.mw-parser-output .cs1-visible-error{color:var(--color-error,#d33)}.mw-parser-output .cs1-maint{display:none;color:#085;margin-left:0.3em}.mw-parser-output .cs1-kern-left{padding-left:0.2em}.mw-parser-output .cs1-kern-right{padding-right:0.2em}.mw-parser-output .citation .mw-selflink{font-weight:inherit}@media screen{.mw-parser-output .cs1-format{font-size:95%}html.skin-theme-clientpref-night .mw-parser-output .cs1-maint{color:#18911f}}@media screen and (prefers-color-scheme:dark){html.skin-theme-clientpref-os .mw-parser-output .cs1-maint{color:#18911f}}</style><a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1186%2F1471-2105-11-405">10.1186/1471-2105-11-405</a></span> </li> <li id="cite_note-5"><span class="mw-cite-backlink"><b><a href="#cite_ref-5">^</a></b></span> <span class="reference-text"><i>Softwarebasierte Verfahren zur datenbankgestützten Identifizierung organischer Substanzen mittels analytischer Pyrolyse gekoppelt mit Gaschromatographie/Massenspektrometrie (Py-GC/MS)</i>, Philip Wenig, <i>Dissertation</i>; <b>2012</b>; <link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><a href="/wiki/DNB-IDN_(identifier)" class="mw-redirect" title="DNB-IDN (identifier)">DNB-IDN</a> <a rel="nofollow" class="external text" href="http://d-nb.info/1027167683">1027167683</a></span> </li> <li id="cite_note-6"><span class="mw-cite-backlink"><b><a href="#cite_ref-6">^</a></b></span> <span class="reference-text"><i>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</i>, Philip Wenig, <i><a href="/w/index.php?title=Journal_of_Analytical_and_Applied_Pyrolysis&action=edit&redlink=1" class="new" title="Journal of Analytical and Applied Pyrolysis (page does not exist)">Journal of Analytical and Applied Pyrolysis</a></i>; <b>2011</b>; <link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1016%2Fj.jaap.2011.05.013">10.1016/j.jaap.2011.05.013</a></span> </li> <li id="cite_note-7"><span class="mw-cite-backlink"><b><a href="#cite_ref-7">^</a></b></span> <span class="reference-text"><i>Characterizing odorous emissions using new software for identifying peaks in chemometric models of gas chromatography – mass spectrometry datasets</i>, K.R. Murphy, P. Wenig, G. Parcsi, T. Skov, R.M. Stuetz, <i><a href="/wiki/Chemometrics_and_Intelligent_Laboratory_Systems" title="Chemometrics and Intelligent Laboratory Systems">Chemometrics and Intelligent Laboratory Systems</a></i>; <b>2012</b>; <link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1016%2Fj.chemolab.2012.07.006">10.1016/j.chemolab.2012.07.006</a></span> </li> <li id="cite_note-8"><span class="mw-cite-backlink"><b><a href="#cite_ref-8">^</a></b></span> <span class="reference-text">Werner Fischer: <a rel="nofollow" class="external text" href="http://www.thomas-krenn.com/de/wiki/Thomas_Krenn_Open_Source_F%C3%B6rderung_2010">Winner Thomas Krenn Open Source Award 2010</a></span> </li> <li id="cite_note-9"><span class="mw-cite-backlink"><b><a href="#cite_ref-9">^</a></b></span> <span class="reference-text"><a href="/wiki/Eclipse_Foundation" title="Eclipse Foundation">Eclipse Foundation</a>: <a rel="nofollow" class="external text" href="http://www.eclipse.org/org/press-release/20110321_awardwinners.php">Eclipse Community Awards Winners Announced</a>, Santa Clara, CA - March 21, 2011</span> </li> <li id="cite_note-10"><span class="mw-cite-backlink"><b><a href="#cite_ref-10">^</a></b></span> <span class="reference-text">Diana Kupfer: <a rel="nofollow" class="external text" href="https://jaxenter.com/insight-into-the-eclipse-science-working-group-107880.html">Insight into the Eclipse Science Working Group</a>, June 11, 2014</span> </li> <li id="cite_note-11"><span class="mw-cite-backlink"><b><a href="#cite_ref-11">^</a></b></span> <span class="reference-text">Philip Wenig: <a rel="nofollow" class="external text" href="https://openchrom.wordpress.com/2016/10/02/chemclipse-0-7-0-released/">ChemClipse 0.7.0 released</a>, October 2, 2016</span> </li> <li id="cite_note-12"><span class="mw-cite-backlink"><b><a href="#cite_ref-12">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFDąbrowski2015" class="citation journal cs1">Dąbrowski, Łukasz (2015-08-07). <a rel="nofollow" class="external text" href="http://medjchem.com/index.php/medjchem/article/viewFile/197/239">"Review of free data processing software for chromatography"</a>. <i>Mediterranean Journal of Chemistry</i>. <b>4</b> (4): 193–200. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<span class="id-lock-free" title="Freely accessible"><a rel="nofollow" class="external text" href="https://doi.org/10.13171%2Fmjc.4.4.2015.15.09.16.35%2Fdabrowski">10.13171/mjc.4.4.2015.15.09.16.35/dabrowski</a></span>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Mediterranean+Journal+of+Chemistry&rft.atitle=Review+of+free+data+processing+software+for+chromatography&rft.volume=4&rft.issue=4&rft.pages=193-200&rft.date=2015-08-07&rft_id=info%3Adoi%2F10.13171%2Fmjc.4.4.2015.15.09.16.35%2Fdabrowski&rft.aulast=D%C4%85browski&rft.aufirst=%C5%81ukasz&rft_id=http%3A%2F%2Fmedjchem.com%2Findex.php%2Fmedjchem%2Farticle%2FviewFile%2F197%2F239&rfr_id=info%3Asid%2Fen.wikipedia.org%3AOpenChrom" class="Z3988"></span></span> </li> </ol></div></div> <div class="mw-heading mw-heading2"><h2 id="External_links">External links</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OpenChrom&action=edit&section=12" title="Edit section: External links"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li><span class="official-website"><span class="url"><a rel="nofollow" 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title="Computational chemistry">Computational chemistry</a> software</div></th></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Cheminformatics" title="Cheminformatics">Cheminformatics</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"></div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Free_software" title="Free software">Free software</a></th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li>Avalon Cheminformatics Toolkit</li> <li><a href="/wiki/Bioclipse" title="Bioclipse">Bioclipse</a></li> <li><a href="/wiki/Blue_Obelisk" title="Blue Obelisk">Blue Obelisk</a></li> <li><a href="/wiki/Chemistry_Development_Kit" title="Chemistry Development Kit">Chemistry Development Kit</a></li> <li><a href="/wiki/Extensible_Computational_Chemistry_Environment" title="Extensible Computational Chemistry Environment">ECCE</a></li> <li><a href="/wiki/JOELib" title="JOELib">JOELib</a></li> <li><a href="/wiki/OELib" title="OELib">OELib</a></li> <li><a href="/wiki/Open_Babel" title="Open Babel">Open Babel</a></li> <li><a href="/wiki/RDKit" title="RDKit">RDKit</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Proprietary_software" title="Proprietary software">Proprietary</a></th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Schr%C3%B6dinger_(company)" class="mw-redirect" title="Schrödinger (company)">Canvas</a></li> <li><a href="/wiki/Chemicalize" title="Chemicalize">Chemicalize</a></li> <li><a href="/wiki/Discovery_Studio" title="Discovery Studio">Discovery Studio</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Chemical_kinetics" title="Chemical kinetics">Chemical kinetics</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"></div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%">Free software</th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/APBS_(software)" title="APBS (software)">APBS</a></li> <li><a href="/wiki/Cantera_(software)" title="Cantera (software)">Cantera</a></li> <li><a href="/wiki/Kinetic_PreProcessor" title="Kinetic PreProcessor">KPP</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Proprietary</th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Autochem" title="Autochem">Autochem</a></li> <li><a href="/wiki/Chemical_WorkBench" title="Chemical WorkBench">Chemical WorkBench</a></li> <li><a href="/wiki/CHEMKIN" title="CHEMKIN">CHEMKIN</a></li> <li><a href="/wiki/COSILAB" title="COSILAB">COSILAB</a></li> <li><a href="/wiki/DelPhi_(software)" class="mw-redirect" title="DelPhi (software)">DelPhi</a></li> <li><a href="/wiki/Khimera" title="Khimera">Khimera</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Molecular_modelling" title="Molecular modelling">Molecular modelling</a> <br /> and <br /> <a href="/wiki/Visualization_(graphics)" title="Visualization (graphics)">visualization</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"><a href="/wiki/List_of_molecular_graphics_systems" title="List of molecular graphics systems">List of molecular graphics systems</a> </div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%">Free software</th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Ascalaph_Designer" title="Ascalaph Designer">Ascalaph Designer</a></li> <li><a href="/wiki/Avogadro_(software)" title="Avogadro (software)">Avogadro</a></li> <li><a href="/wiki/BALL" title="BALL">BALL</a></li> <li><a href="/wiki/Biskit" title="Biskit">Biskit</a></li> <li><a href="/wiki/Gabedit" title="Gabedit">Gabedit</a></li> <li><a href="/wiki/Ghemical" title="Ghemical">Ghemical</a></li> <li><a href="/wiki/Jmol" title="Jmol">Jmol</a></li> <li><a href="/wiki/Molekel" title="Molekel">Molekel</a></li> <li><a href="/wiki/PyMOL" title="PyMOL">PyMOL</a></li> <li><a href="/wiki/QuteMol" title="QuteMol">QuteMol</a></li> <li><a href="/wiki/RasMol" title="RasMol">RasMol</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Proprietary</th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Abalone_(molecular_mechanics)" title="Abalone (molecular mechanics)">Abalone</a></li> <li><a href="/wiki/ACD/ChemSketch" title="ACD/ChemSketch">ACD/ChemSketch</a></li> <li><a href="/wiki/Atomistix_ToolKit" title="Atomistix ToolKit">Atomistix ToolKit</a></li> <li><a href="/wiki/ChemDraw" title="ChemDraw">ChemDraw</a></li> <li><a href="/wiki/ChemWindow" title="ChemWindow">ChemWindow</a></li> <li><a href="/wiki/EzMol" title="EzMol">EzMol</a></li> <li><a href="/wiki/Gaussian_(software)" title="Gaussian (software)">Gaussian</a></li> <li><a href="/wiki/Schr%C3%B6dinger_(company)" class="mw-redirect" title="Schrödinger (company)">Maestro</a></li> <li><a href="/wiki/MarvinSketch" class="mw-redirect" title="MarvinSketch">MarvinSketch</a></li> <li><a href="/wiki/MarvinView" class="mw-redirect" title="MarvinView">MarvinView</a></li> <li><a href="/wiki/MODELLER" title="MODELLER">MODELLER</a></li> <li><a href="/wiki/Molecular_Operating_Environment" title="Molecular Operating Environment">Molecular Operating Environment</a></li> <li><a href="/wiki/SAMSON" title="SAMSON">SAMSON</a></li> <li><a href="/wiki/Spartan_(chemistry_software)" title="Spartan (chemistry software)">Spartan</a></li> <li><a href="/wiki/UCSF_Chimera" title="UCSF Chimera">UCSF Chimera</a></li> <li><a href="/wiki/Visual_Molecular_Dynamics" title="Visual Molecular Dynamics">VMD</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Docking_(molecular)" title="Docking (molecular)">Molecular docking</a></th><td class="navbox-list-with-group navbox-list navbox-even hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"><a href="/wiki/List_of_protein-ligand_docking_software" title="List of protein-ligand docking software">List of protein-ligand docking software</a> </div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Free_software" title="Free software">Free software</a></th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/AutoDock" title="AutoDock">AutoDock</a></li> <li><a href="/wiki/AutoDock_Vina" class="mw-redirect" title="AutoDock Vina">AutoDock Vina</a></li> <li><a href="/wiki/FlexAID" title="FlexAID">FlexAID</a></li> <li><a href="/wiki/RDock" title="RDock">rDock</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Proprietary_software" title="Proprietary software">Proprietary</a></th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Glide_(docking)" title="Glide (docking)">Glide</a></li> <li><a href="/wiki/LeDock" title="LeDock">LeDock</a></li> <li><a href="/wiki/Molecular_Operating_Environment" title="Molecular Operating Environment">Molecular Operating Environment</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Molecular_dynamics" title="Molecular dynamics">Molecular dynamics</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"></div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Free_software" title="Free software">Free software</a></th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/CP2K" title="CP2K">CP2K</a></li> <li><a href="/wiki/GROMACS" title="GROMACS">GROMACS</a></li> <li><a href="/wiki/LAMMPS" title="LAMMPS">LAMMPS</a></li> <li><a href="/wiki/OpenMM" title="OpenMM">OpenMM</a></li> <li><a href="/wiki/PLUMED" title="PLUMED">PLUMED</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Proprietary_software" title="Proprietary software">Proprietary</a></th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Abalone_(molecular_mechanics)" title="Abalone (molecular mechanics)">Abalone</a></li> <li><a href="/wiki/AMBER" title="AMBER">AMBER</a></li> <li><a href="/wiki/CHARMM" title="CHARMM">CHARMM</a></li> <li><a href="/wiki/Car%E2%80%93Parrinello_molecular_dynamics" title="Car–Parrinello molecular dynamics">CPMD</a></li> <li><a href="/wiki/Desmond_(software)" title="Desmond (software)">Desmond</a></li> <li><a href="/wiki/GROMOS" title="GROMOS">GROMOS</a></li> <li><a href="/wiki/NAMD" title="NAMD">NAMD</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Quantum_chemistry" title="Quantum chemistry">Quantum chemistry</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"><a href="/wiki/List_of_quantum_chemistry_and_solid-state_physics_software" title="List of quantum chemistry and solid-state physics software">List of quantum chemistry and solid-state physics software</a> </div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%">Free software</th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/ABINIT" title="ABINIT">ABINIT</a></li> <li><a href="/wiki/ACES_(computational_chemistry)" title="ACES (computational chemistry)">ACES</a> (CFOUR)</li> <li><a href="/wiki/AIMAll" title="AIMAll">AIMAll</a></li> <li><a href="/wiki/BigDFT" title="BigDFT">BigDFT</a></li> <li><a href="/wiki/COLUMBUS" title="COLUMBUS">COLUMBUS</a></li> <li><a href="/wiki/CONQUEST" title="CONQUEST">CONQUEST</a></li> <li><a href="/wiki/CP2K" title="CP2K">CP2K</a></li> <li><a href="/wiki/Dalton_(program)" title="Dalton (program)">Dalton</a></li> <li><a href="/wiki/Dirac_(software)" title="Dirac (software)">DIRAC</a></li> <li><a href="/wiki/DP_code" title="DP code">DP code</a></li> <li><a href="/wiki/FLEUR" title="FLEUR">FLEUR</a></li> <li><a href="/wiki/FreeON" title="FreeON">FreeON</a></li> <li><a href="/wiki/MADNESS" title="MADNESS">MADNESS</a></li> <li><a href="/wiki/MOPAC" title="MOPAC">MOPAC</a></li> <li><a href="/wiki/MPQC" class="mw-redirect" title="MPQC">MPQC</a></li> <li><a href="/wiki/NWChem" title="NWChem">NWChem</a></li> <li><a href="/wiki/Octopus_(software)" title="Octopus (software)">Octopus</a></li> <li><a href="/wiki/MOLCAS" title="MOLCAS">OpenMolcas</a></li> <li><a href="/wiki/PARSEC" title="PARSEC">PARSEC</a></li> <li><a href="/wiki/PSI_(computational_chemistry)" title="PSI (computational chemistry)">PSI</a></li> <li><a href="/wiki/PyQuante" title="PyQuante">PyQuante</a></li> <li><a href="/wiki/PySCF" title="PySCF">PySCF</a></li> <li><a href="/wiki/Quantum_ESPRESSO" title="Quantum ESPRESSO">Quantum ESPRESSO</a> (PWscf)</li> <li><a href="/wiki/RMG_(program)" title="RMG (program)">RMG</a></li> <li><a href="/wiki/SIESTA_(computer_program)" title="SIESTA (computer program)">SIESTA</a></li> <li><a href="/wiki/Valence_bond_programs" title="Valence bond programs">VB2000</a></li> <li><a href="/wiki/YAMBO_code" title="YAMBO code">YAMBO code</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Proprietary</th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Amsterdam_Density_Functional" title="Amsterdam Density Functional">ADF</a></li> <li><a href="/wiki/AMPAC" title="AMPAC">AMPAC</a></li> <li><a href="/wiki/DMol3" title="DMol3">DMol3</a></li> <li><a href="/wiki/CADPAC" title="CADPAC">CADPAC</a></li> <li><a href="/wiki/CASINO" title="CASINO">CASINO</a></li> <li><a href="/wiki/CASTEP" title="CASTEP">CASTEP</a></li> <li><a href="/wiki/Car%E2%80%93Parrinello_molecular_dynamics" title="Car–Parrinello molecular dynamics">CPMD</a></li> <li><a href="/wiki/Valence_bond_programs" title="Valence bond programs">CRUNCH</a></li> <li><a href="/wiki/CRYSTAL_(software)" title="CRYSTAL (software)">CRYSTAL</a></li> <li><a href="/wiki/Firefly_(computer_program)" title="Firefly (computer program)">Firefly</a></li> <li><a href="/wiki/GAMESS_(UK)" title="GAMESS (UK)">GAMESS (UK)</a></li> <li><a href="/wiki/GAMESS_(US)" title="GAMESS (US)">GAMESS (US)</a></li> <li><a href="/wiki/Gaussian_(software)" title="Gaussian (software)">Gaussian</a></li> <li><a href="/wiki/Jaguar_(software)" title="Jaguar (software)">Jaguar</a></li> <li><a href="/wiki/MOLCAS" title="MOLCAS">MOLCAS</a></li> <li><a href="/wiki/MOLPRO" title="MOLPRO">MOLPRO</a></li> <li><a href="/wiki/ONETEP" title="ONETEP">ONETEP</a></li> <li><a href="/wiki/OpenAtom" title="OpenAtom">OpenAtom</a></li> <li><a href="/wiki/ORCA_(quantum_chemistry_program)" title="ORCA (quantum chemistry program)">ORCA</a></li> <li><a href="/wiki/PLATO_(computational_chemistry)" title="PLATO (computational chemistry)">PLATO</a></li> <li><a href="/wiki/PQS_(software)" title="PQS (software)">PQS</a></li> <li><a href="/wiki/Q-Chem" title="Q-Chem">Q-Chem</a></li> <li><a href="/wiki/Quantemol" title="Quantemol">Quantemol</a></li> <li><a href="/wiki/Scigress" title="Scigress">Scigress</a></li> <li><a href="/wiki/Spartan_(chemistry_software)" title="Spartan (chemistry software)">Spartan</a></li> <li><a href="/wiki/TeraChem" title="TeraChem">TeraChem</a></li> <li><a href="/wiki/TURBOMOLE" title="TURBOMOLE">TURBOMOLE</a></li> <li><a href="/wiki/Vienna_Ab_initio_Simulation_Package" title="Vienna Ab initio Simulation Package">VASP</a></li> <li><a href="/wiki/WIEN2k" title="WIEN2k">WIEN2k</a></li> <li><a href="/wiki/Valence_bond_programs" title="Valence bond programs">XMVB</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Skeletal_structure" class="mw-redirect" title="Skeletal structure">Skeletal structure</a> drawing</th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"></div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%">Free software</th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/JChemPaint" title="JChemPaint">JChemPaint</a></li> <li><a href="/wiki/Molsketch" title="Molsketch">Molsketch</a></li> <li><a href="/wiki/XDrawChem" title="XDrawChem">XDrawChem</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Proprietary</th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/ACD/ChemSketch" title="ACD/ChemSketch">ACD/ChemSketch</a></li> <li><a href="/wiki/ISIS/Draw" title="ISIS/Draw">BIOVIA Draw</a></li> <li>ChemDoodle</li> <li><a href="/wiki/ChemDraw" title="ChemDraw">ChemDraw</a></li> <li><a href="/wiki/ChemWindow" title="ChemWindow">ChemWindow</a></li> <li><a href="/wiki/JME_Molecule_Editor" title="JME Molecule Editor">JME Molecule Editor</a></li> <li><a href="/wiki/MarvinSketch" class="mw-redirect" title="MarvinSketch">MarvinSketch</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Others</th><td class="navbox-list-with-group navbox-list navbox-even hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Aqion" title="Aqion">Aqion</a></li> <li><a href="/wiki/Eulim" title="Eulim">Eulim</a></li> <li><a href="/wiki/EXC_code" title="EXC code">EXC code</a></li> <li>GenX</li> <li>GSim</li> <li><a href="/wiki/Mercury_(crystallography)" title="Mercury (crystallography)">Mercury</a></li> <li><a href="/wiki/CrystalExplorer" title="CrystalExplorer">CrystalExplorer</a></li> <li><a href="/wiki/Internal_Coordinate_Mechanics" title="Internal Coordinate Mechanics">ICM</a> (ICM-Browser)</li> <li><a href="/wiki/Materials_Studio" title="Materials Studio">Materials Studio</a></li> <li><a href="/wiki/Molden" title="Molden">Molden</a></li> <li><a class="mw-selflink selflink">OpenChrom</a></li> <li>SASHIMI</li></ul> 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