OpenChrom is an

open source software Open-source software (OSS) is computer software that is released under a license in which the copyright holder grants users the rights to use, study, change, and distribute the software and its source code to anyone and for any purpose. Open ...

for the analysis and visualization of mass spectrometric and

chromatographic In chemical analysis, chromatography is a laboratory technique for the separation of a mixture into its components. The mixture is dissolved in a fluid solvent (gas or liquid) called the ''mobile phase'', which carries it through a system (a ...

data. 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 Agilent Technologies, Inc. is an American life sciences company that provides instruments, software, services, and consumables for the entire laboratory workflow. Its global headquarters is located in Santa Clara, California. Agilent was establi ...

, Varian,

Shimadzu is a Japanese public KK company, manufacturing precision instruments, measuring instruments and medical equipment, based in Kyoto, Japan. It was established in 1875. The American arm of the company, Shimadzu Scientific Instruments, was founde ...

Thermo Fisher Thermo Fisher Scientific Inc. is an American supplier of scientific instrumentation, reagents and consumables, and software services. Based in Waltham, Massachusetts, Thermo Fisher was formed through the merger of Thermo Electron and Fisher S ...

PerkinElmer PerkinElmer, Inc., previously styled Perkin-Elmer, is an American global corporation focused in the business areas of diagnostics, life science research, food, environmental and industrial testing. Its capabilities include detection, imaging, inf ...

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 Windows is a group of several proprietary graphical operating system families developed and marketed by Microsoft. Each family caters to a certain sector of the computing industry. For example, Windows NT for consumers, Windows Server for serv ...

macOS macOS (; previously OS X and originally Mac OS X) is a Unix operating system developed and marketed by Apple Inc. since 2001. It is the primary operating system for Apple's Mac computers. Within the market of desktop and lapt ...

and

Linux Linux ( or ) is a family of open-source Unix-like operating systems based on the Linux kernel, an operating system kernel first released on September 17, 1991, by Linus Torvalds. Linux is typically packaged as a Linux distribution, which ...

. It is distributed under the

Eclipse Public License The Eclipse Public License (EPL) is a free and open source software license most notably used for the Eclipse IDE and other projects by the Eclipse Foundation. It replaces the Common Public License (CPL) and removes certain terms relating to ...

1.0 (EPL). Third-party libraries are separated into single bundles and are released under various

OSI OSI may refer to: Places * Osijek Airport (IATA code: OSI), an airport in Croatia * Ősi, a village in Veszprém county, Hungary * Oši, an archaeological site in Semigallia, Latvia * Osi, a village in Ido-Osi, Ekiti State, Nigeria * Osi, Ekiti ...

compatible licenses.

History

OpenChrom was developed by Philip Wenig ( SCJP, LPIC-1) as part of his PhD thesis at the

University of Hamburg The University of Hamburg (german: link=no, Universität Hamburg, also referred to as UHH) is a public research university in Hamburg, Germany. It was founded on 28 March 1919 by combining the previous General Lecture System ('' Allgemeines Vor ...

, Germany. 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). OpenChrom won the Thomas Krenn Open Source Award 2010 as well as the Eclipse Community Award 2011. The developers are also founding members of the Eclipse Science Working Group. 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.

Supported data formats

Each system vendor stores the recorded analysis data in its own

proprietary format A proprietary file format is a file format of a company, organization, or individual that contains data that is ordered and stored according to a particular encoding-scheme, designed by the company or organization to be secret, such that the decodi ...

. 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 format Mass spectrometry is a scientific technique for measuring the mass-to-charge ratio of ions. It is often coupled to chromatographic techniques such as gas- or liquid chromatography and has found widespread adoption in the fields of analytical che ...

s natively. OpenChrom takes care that the

raw data Raw data, also known as primary data, are ''data'' (e.g., numbers, instrument readings, figures, etc.) collected from a source. In the context of examinations, the raw data might be described as a raw score (after test scores). If a scientist ...

files can't be modified according to the

good laboratory practice In the experimental (non-clinical) research arena, good laboratory practice or GLP is a quality system of management controls for research laboratories and organizations to ensure the uniformity, consistency, reliability, reproducibility, quality ...

. To help scientists OpenChrom supports several

open formats Open or OPEN may refer to: Music * Open (band), Australian pop/rock band * The Open (band), English indie rock band * ''Open'' (Blues Image album), 1969 * ''Open'' (Gotthard album), 1999 * ''Open'' (Cowboy Junkies album), 2001 * ''Open'' (YF ...

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 Agilent ChemStation is a software package to control Agilent liquid chromatography, gas chromatography, and ultraviolet-visible spectroscopy systems such as the 1050, 1100 and 1200 Series HPLC system and the 8453 and 8454 single-beam diode array ...

*.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 JCAMP-DX are text-based file formats created by Joint Committee on Atomic and Molecular Physical Data, JCAMP for storing Spectroscopy, spectroscopic data. It started as a file format for Infrared spectroscopy. It was later expanded to cover Nuclea ...

(*.JDX) *

Microsoft Excel Microsoft Excel is a spreadsheet developed by Microsoft for Microsoft Windows, Windows, macOS, Android (operating system), Android and iOS. It features calculation or computation capabilities, graphing tools, pivot tables, and a macro (comp ...

(*.xlsx) * mzXML (*.mzXML) * mzData (*.mzData) *

NetCDF NetCDF (Network Common Data Form) is a set of software libraries and self-describing, machine-independent data formats that support the creation, access, and sharing of array-oriented scientific data. The project homepage is hosted by the Unidat ...

(*.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 Mass spectrometry is a scientific technique for measuring the mass-to-charge ratio of ions. It is often coupled to chromatographic techniques such as gas- or liquid chromatography and has found widespread adoption in the fields of analytical che ...

(*.mzML) * mzMLb (*.mzMLb) * mz5 (*.mz5) * mzDB (*.mzDB) * SVG (*.svg) * MassHunter (*.D) * Finnigan ICIS (*.dat) *

MassLynx MassLynx is a software package to control analytical equipment produced by Waters Corporation including liquid chromatography In chemical analysis, chromatography is a laboratory technique for the separation of a mixture into its compone ...

(*.RAW) * Galactic Grams (*.cgm) *

AnIML The Analytical Information Markup Language (AnIML) is an open ASTM XML standard for storing and sharing any analytical chemistry and biological data. AnIML and FAIR data A main reason of using AnIML is that FAIR data (Findable, Accessible, Inte ...

(*.animl) * GAML (*.gaml) * ...

Flame ionization detector A flame ionization detector (FID) is a scientific instrument that measures analytes in a gas stream. It is frequently used as a detector in gas chromatography. The measurement of ion per unit time make this a mass sensitive instrument. Standalo ...

* 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 Fourier-transform infrared spectroscopy (FTIR) is a technique used to obtain an infrared spectrum of absorption or emission of a solid, liquid, or gas. An FTIR spectrometer simultaneously collects high-resolution spectral data over a wide spectra ...

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

Near-infrared spectroscopy Near-infrared spectroscopy (NIRS) is a spectroscopic method that uses the near-infrared region of the electromagnetic spectrum (from 780 nm to 2500 nm). Typical applications include medical and physiological diagnostics and research inc ...

* 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 Computerized batch processing is a method of running software programs called jobs in batches automatically. While users are required to submit the jobs, no other interaction by the user is required to process the batch. Batches may automatically ...

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 Coda or CODA may refer to: Arts, entertainment, and media Films * Movie coda, a post-credits scene * ''Coda'' (1987 film), an Australian horror film about a serial killer, made for television *''Coda'', a 2017 American experimental film from Na ...

, backfolding) *

Retention time In chemical analysis, chromatography is a laboratory technique for the separation of a mixture into its components. The mixture is dissolved in a fluid solvent (gas or liquid) called the ''mobile phase'', which carries it through a system (a ...

shift support * Retention index support * Chromatogram overlay mode * Support for

principal component analysis Principal component analysis (PCA) is a popular technique for analyzing large datasets containing a high number of dimensions/features per observation, increasing the interpretability of data while preserving the maximum amount of information, and ...

(PCA) * Do/ undo/redo support * Integration of

OpenOffice OpenOffice or open office may refer to: Computing Software * OpenOffice.org (OOo), a discontinued open-source office software suite, originally based on StarOffice * Apache OpenOffice (AOO), a derivative of OOo by the Apache Software Foundation, w ...

LibreOffice LibreOffice () is a free and open-source productivity software, office productivity software suite, a project of The Document Foundation (TDF). It was fork (software development), forked in 2010 from OpenOffice.org, an open-sourced version of t ...

and

Microsoft Office Microsoft Office, or simply Office, is the former name of a family of client software, server software, and services developed by Microsoft. It was first announced by Bill Gates on August 1, 1988, at COMDEX in Las Vegas. Initially a marketin ...

* 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.

References

External links

OpenChrom Homepage
Bioinformatics software Mass spectrometry software Chemistry software for Linux Science software for macOS Science software for Windows Chromatography software Eclipse software {{Chemistry software