OpenChrom

Open Chrome is a free software for analyzing mass spectrometric data of chromatography. The focus is on the processing of measurement data of chromatographic systems (eg GC / MS, LC / MS, Py-GC/MS, HPLC -MS). Note that the data formats of different manufacturers such as Agilent, Bruker, Shimadzu, Thermo Fisher Scientific, PerkinElmer and other vendors are supported.

OpenChrom only supports the analysis of previously recorded data. A device control is not supported. The software has a customizable graphical interface. To edit the chromatographic data are available methods for finding baselines as well as to detect and integrate peaks. Filters allow additional optimization of the data, for example to remove mass fragments ( m / z) as the water (18) and nitrogen (28). OpenChrom is free software and is based on a modular approach to integrate additional methods and algorithms in the platform. Open Chrome is built on the Eclipse Rich Client Platform on (RCP ) and is for the operating systems Microsoft Windows, Linux and Mac OS X available. OpenChrom is under the Eclipse Public License 1.0 (EPL ). Third Party Components are provided via separate plugins and are under various OSI compatible licenses before.

History

OpenChrom was created as part of the dissertation of Philip Little at the University of Hamburg. In his work he dealt with the pattern recognition on data from the analytical pyrolysis coupled with gas chromatography and mass spectrometry ( Py-GC/MS ). In August 2010 OpenChrom has occupied the first place in the Thomas Krenn open source funding competition and won in March 2011, the Eclipse Community Award as the best RCP application.

Supported data formats

Each manufacturer specifies the recorded measurement data usually decreases in a specific data format. These data formats are proprietary and thus inaccessible to software solutions from other manufacturers in most cases. This complicates the comparison of measured data. The goal of OpenChrom is to support a wide a range of different formats. However, since the raw data may not be altered, OpenChrom provides the appropriate vendor-specific proprietary data converter only via the Open chrome Marketplace. This will ensure that no alteration can be made on the raw data. However, downloading and using the converter is free of charge. Moreover, it allows OpenChrom to save the analyzed measurement data in open formats. These sets OpenChrom own open source format (*. Ocb ) are available. This format stores not only the data but also the identification results.

Mass selective detector

  • Agilent *. 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)
  • JCAMP -DX (*. JDX )
  • Microsoft Excel (*. Xlsx)
  • MzXML (*. mzXML )
  • NetCDF (*. CDF)
  • NIST Text (*. Msp)
  • OpenChrom XML (*. Chrome )
  • OpenChrom (*. 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)

Flame ionization detector

  • Agilent FID (*. D / *. Ch)
  • FID Text (*. Xy)

Key Features

OpenChrom provides a variety of features for editing chromatographic data.

  • Native processing of chromatographic data
  • Support for automatic processing of the data ( Batch Process )
  • Support for baseline detectors
  • Support for peak detectors and integrators
  • Support for filtering ( removing mass fragments and scans, noise reduction, Savitzky- Golay filter, CODA, Backfolding )
  • Support for adjusting retention times
  • Support for the comparison of chromatograms
  • Support for the identification of peaks and mass spectra
  • Support for the quantification
  • Support for the subtraction of mass spectra
  • Support for the creation of the chromatogram and peak data banks
  • Rückgängig-/Wiederholen-Funktionalität
  • Integration of OpenOffice / LibreOffice and Microsoft Office
  • Modular expandable with plugins
  • Update support

Versions

Since 2010, there are official versions of Open chrome. Each version is named after a famous scientist in the field of chromatography and / or mass spectrometry.

Bioinformatics Shimadzu Corp. Savitzky–Golay filter Wilhelm Wien Arthur Jeffrey Dempster Josef Mattauch Digital Object Identifier
621705
de