title: mSpecs: a software tool for the administration and editing of mass spectral libraries in the field of metabolomics.
abstract: BACKGROUND
  Metabolome analysis with GC/MS has meanwhile been established as one of the "omics" techniques. Compound identification is done by comparison of the MS data with compound libraries. Mass spectral libraries in the field of metabolomics ought to connect the relevant mass traces of the metabolites to other relevant data, e.g. formulas, chemical structures, identification numbers to other databases etc. Since existing solutions are either commercial and therefore only available for certain instruments or not capable of storing such information, there is need to provide a software tool for the management of such data.
  
  
  RESULTS
  Here we present mSpecs, an open source software tool to manage mass spectral data in the field of metabolomics. It provides editing of mass spectra and virtually any associated information, automatic calculation of formulas and masses and is extensible by scripts. The graphical user interface is capable of common techniques such as copy/paste, undo/redo and drag and drop. It owns import and export filters for the major public file formats in order to provide compatibility to commercial instruments.
  
  
  CONCLUSIONS
  mSpecs is a versatile tool for the management and editing of mass spectral libraries in the field of metabolomics. Beyond that it provides capabilities for the automatic management of libraries though its scripting functionality. mSpecs can be used on all major platforms and is licensed under the GNU General Public License and available at http://mspecs.tu-bs.de.
authors.affiliation: Institute of Biochemistry, University of Cologne, Cologne, Germany. bernhard.thielen@googlemail.com
authors.forename: Bernhard
authors.initials: B
authors.lastname: Thielen
authors.forename: Stephanie
authors.initials: S
authors.lastname: Heinen
authors.forename: Dietmar
authors.initials: D
authors.lastname: Schomburg
mesh_terms: D030562:Databases, Protein; D013058:Mass Spectrometry; D055432:Metabolomics; D012984:Software