| 词条 | Mass spectrometry data format | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 释义 |
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 chemistry and biochemistry where it can be used to identify and characterize small molecules and proteins (proteomics). The large volume of data produced in a typical mass spectrometry experiment requires that computers be used for data storage and processing. Over the years, different manufacturers of mass spectrometers have developed various proprietary data formats for handling such data which makes it difficult for academic scientists to directly manipulate their data. To address this limitation, several open, XML-based data formats have recently been developed by the Trans-Proteomic Pipeline at the Institute for Systems Biology to facilitate data manipulation and innovation in the public sector. These data formats are described here. Open formatsJCAMP-DXThis format was one of the earliest attempts to supply a standardized file format for data exchange in mass spectrometry. JCAMP-DX was initially developed for infrared spectrometry. JCAMP-DX is an ASCII based format and therefore not very compact even though it includes standards for file compression. JCAMP was officially released in 1988.[1] JCAMP was found impractical for today's large MS data sets, but it is still used for exchanging moderate numbers of spectra. IUPAC[2] is currently in charge and the latest protocol is from 2005.[3] ANDI-MS or netCDFThe Analytical Data Interchange Format for Mass Spectrometry is a format for exchanging data. Many mass spectrometry software packages can read or write ANDI files. ANDI is specified in the ASTM E1947 Standard.[4] ANDI is based on netCDF which is a software tool library for writing and reading data files. ANDI was initially developed for chromatography-MS data and therefore was not used in the proteomics gold rush where new formats based on XML were developed. mzDatamzData was the first attempt by the Proteomics Standards Initiative (PSI) from the Human Proteome Organization (HUPO) to create a standardized format for Mass Spectrometry data.[5] This format is now deprecated, and replaced by mzML.[6] mzXMLmzXML is a XML (eXtensible Markup Language) based common file format for proteomics mass spectrometric data.[7][8] This format was developed at the Seattle Proteome Center/Institute for Systems Biology while the HUPO-PSI was trying to specify the standardized mzData format, and is still in use in the proteomics community. mzMLAs two formats (mzData and mzXML) for representing the same information is an undesirable state, a joint effort was set by HUPO-PSI, the SPC/ISB and instrument vendors to create a unified standard borrowing the best aspects of both mzData and mzXML, and intended to replace them. Originally called dataXML, it was officially announced as mzML.[9] The first specification was published in June 2008.[10] This format was officially released at the 2008 American Society for Mass Spectrometry Meeting, and is since then relatively stable with very few updates. On 1 June 2009, mzML 1.1.0 was released. There are no planned further changes as of 2013. Proprietary formatsBelow is a table of different file format extensions.
(*) Note that the RAW formats of each vendor are not interchangeable; software from one cannot handle the RAW files from another. (**) Micromass was acquired by Waters in 1997 (***) Finnigan is a division of Thermo SoftwareViewersThere are several viewers for mzXML, mzML and mzData: MZmine,[11] PEAKS,[12] Insilicos,[13] MS-Spectre,[14] TOPPView (mzXML, mzML and mzData),[15] Spectra Viewer,[16] SeeMS,[17] msInspect,[18] jmzML[19] and Mascot Distiller.[20] There is a viewer for ITA images.[21] ITA and ITM images can be parsed with the pySPM python library.[22] ConvertersKnown converters for mzData to mzXML: Hermes: A Java "mzData, mzXML, mzML" converter to all directions: publicly available, runs with a graphical user interface, by the Institute of Molecular Systems Biology, ETH Zurich[23][24] FileConverter: A command line tool that converts to/from various mass spectrometry formats,[25] part of TOPP[26] Known converters for mzXML: The Institute for Systems Biology maintains a list of converters[27] Known converters for mzML: msConvert:[28][29] A command line tool converting to/from various mass spectrometry formats. A GUI is also available for Windows users. ReAdW:[30] The Institute for Systems Biology command line converter for Thermo RAW files, part of the TransProteomicPipeline.[31] The latest update of this tool was made in September 2009. Users are now redirected by the TPP development team to use the msConvert software (see above). FileConverter: A command line tool that converts to/from various mass spectrometry formats,[25] part of TOPP[26] Converters for proprietary formats: msConvert:[28][29] A command line tool converting to/from various mass spectrometry formats including multiple proprietary formats. A GUI is also available for Windows users. CompassXport, Bruker's free tool generating mzXML (and now mzData){{Citation needed|date=January 2009}} files for many of their native file formats (.baf). MASSTransit, a software to change data between proprietary formats, by Palisade Corporation and distributed by Scientific Instrument Services, Inc[32] and PerkinElmer[33] Aston,[34] native support for several Agilent Chemstation, Agilent Masshunter and Thermo Isodat file formats unfinnigan,[35] native support for Finnigan (*.RAW) file formats OpenChrom, an open source software with support to convert various native file formats Currently available converters are : MassWolf, for Micromass MassLynx .Raw format mzStar, for SCIEX/ABI SCIEX/ABI Analyst format wiff2dta[36] for SCIEX/ABI SCIEX/ABI Analyst format to mzXML, DTA, MGF and PMF See also
References1. ^R.S. McDonald and P.A. Wilks; "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer-Readable Form"; Applied Spectroscopy, Vol. 42, No. 1, January 1988, pp 151-162. 2. ^IUPAC CPEP Subcommittee on Electronic Data Standards 3. ^JCAMP-DX V.6.00 for CHROMATOGRAPHY and MASS SPECTROMETRY HYPHENATED METHODS (IUPAC Technical Note 2005); J. Hau, P. Lampen, R.J. Lancashire, R.S. McDonald, P.S. McIntyre, D.N. Rutledge, W. Schrader, A.N. Davies 4. ^ASTM E1947 – 98(2009) Standard Specification for Analytical Data Interchange Protocol for Chromatographic Data 5. ^{{cite journal |vauthors=Orchard S, Montechi-Palazzi L, Deutsch EW, Binz PA, Jones AR, Paton N, Pizarro A, Creasy DM, Wojcik J, Hermjakob H |title=Five years of progress in the Standardization of Proteomics Data 4(th) Annual Spring Workshop of the HUPO-Proteomics Standards Initiative April 23–25, 2007 Ecole Nationale Supérieure (ENS), Lyon, France |journal=Proteomics |volume=7 |issue=19 |pages=3436–40 |year=2007 |pmid=17907277 |doi=10.1002/pmic.200700658}} 6. ^{{cite web|title=mzData|url=http://www.psidev.info/mzdata|publisher=HUPO-PSI|accessdate=19 April 2013}} 7. ^{{cite journal |vauthors=Pedrioli PG, Eng JK, Hubley R, Vogelzang M, Deutsch EW, Raught B, Pratt B, Nilsson E, Angeletti RH, Apweiler R, Cheung K, Costello CE, Hermjakob H, Huang S, Julian RK, Kapp E, McComb ME, Oliver SG, Omenn G, Paton NW, Simpson R, Smith R, Taylor CF, Zhu W, Aebersold R |title=A common open representation of mass spectrometry data and its application to proteomics research |journal=Nat. Biotechnol. |volume=22 |issue=11 |pages=1459–66 |year=2004 |pmid=15529173 |doi=10.1038/nbt1031}} 8. ^{{cite journal |vauthors=Lin SM, Zhu L, Winter AQ, Sasinowski M, Kibbe WA |title=What is mzXML good for? |journal=Expert review of proteomics |volume=2 |issue=6 |pages=839–45 |year=2005 |pmid=16307524 |doi=10.1586/14789450.2.6.839}} 9. ^{{cite web|title=mzML|url=http://www.psidev.info/mzml|publisher=HUPO-Proteomics Standards Initiative|accessdate=19 April 2013}} 10. ^{{cite journal |author=Deutsch EW |title=mzML: A single, unifying data format for mass spectrometer output |journal=Proteomics |volume=8 |issue=14 |pages=2776–7 |year=2008 |pmid=18655045 |doi=10.1002/pmic.200890049}} 11. ^{{cite web|url=https://mzmine.github.io|title=MZmine website}} 12. ^{{cite web|url=http://www.bioinfor.com/peaks |title=BSI: PEAKS website |publisher=Bioinfor.com |accessdate=29 November 2011}} 13. ^Insilicos website 14. ^{{cite web|url=http://ms-spectre.sourceforge.net |title=MS-Spectre website |publisher=Ms-spectre.sourceforge.net |accessdate=29 November 2011}} 15. ^{{cite web|url=http://open-ms.sourceforge.net |title=OpenMS and TOPP website |publisher=Open-ms.sourceforge.net |accessdate=29 November 2011}} 16. ^{{cite web|url=http://staff.icar.cnr.it/cannataro/projects/SpectraViewer/ |title=An open source viewer developed under academic projects |publisher=Staff.icar.cnr.it |accessdate=29 November 2011}} 17. ^{{cite web|url=http://proteowizard.sourceforge.net |title=An open source viewer developed by Matt Chambers at Vanderbilt |publisher=Proteowizard.sourceforge.net |accessdate=29 November 2011}} 18. ^{{cite web|url=http://proteomics.fhcrc.org/CPL/msinspect.html |title=An open source viewer developed by at the Fred Hutchinson Cancer Center |publisher=Proteomics.fhcrc.org |accessdate=29 November 2011}} 19. ^{{cite web|url=http://code.google.com/p/jmzml/ |title=jmzML |publisher=Google |accessdate=29 November 2011}} 20. ^{{cite web|author=Matrix Science Limited |url=http://www.matrixscience.com/distiller.html |title=Commercial software with free viewer mode for mzXML and many proprietary formats |publisher=Matrixscience.com |accessdate=29 November 2011}} 21. ^{{cite web|url=https://scholi.github.io/ITAviewer|title=ITAviewer online}} {{cite web|url=https://github.com/scholi/ITAviewer|title=ITAviewer source}} 22. ^{{cite web|url=https://github.com/scholi/pySPM|title=pySPM website}} 23. ^Hermes {{webarchive |url=https://web.archive.org/web/20160303202924/http://blogs.ethz.ch/andreas/2008/05/09/mzdata-to-mzxml-converter/ |date=3 March 2016 }} 24. ^{{cite web|url=http://www.icecoffee.ch/hermes/converter.html |title=Hermes website |publisher=Icecoffee.ch |accessdate=29 November 2011}} 25. ^1 {{cite web|url=http://open-ms.sourceforge.net |title=FileConverter |publisher=Open-ms.sourceforge.net |accessdate=29 November 2011}} 26. ^1 TOPP {{webarchive |url=https://web.archive.org/web/20080415145700/http://open-ms.sourceforge.net/TOPP.php |date=15 April 2008 }} 27. ^{{cite web|url=http://tools.proteomecenter.org/wiki/index.php?title=Formats:mzXML |title=mzXML |accessdate=30 June 2008}} 28. ^1 {{cite web|url=http://proteowizard.sourceforge.net/tools/msconvert.html |title=msconvert |publisher=ProteoWizard |accessdate=20 April 2013}} 29. ^1 {{cite web|url=http://proteowizard.sourceforge.net |title=ProteoWizard |accessdate=20 April 2013}} 30. ^{{cite web|url=http://tools.proteomecenter.org/wiki/index.php?title=Software:ReAdW |title=ReAdW |publisher=Tools.proteomecenter.org |accessdate=29 November 2011}} 31. ^{{cite web|url=http://tools.proteomecenter.org/wiki/index.php?title=Software:TPP |title=TransProteomicPipeline |publisher=Tools.proteomecenter.org |date=25 May 2011 |accessdate=29 November 2011}} 32. ^ {{webarchive |url=https://web.archive.org/web/20080509121844/http://www.sisweb.com/software/masstransit.htm |date=9 May 2008 }} 33. ^{{cite web|url=http://www.perkinelmer.com/gc |title=Gas Chromatography (GC) |publisher=PerkinElmer |accessdate=29 November 2011}} 34. ^aston - Open source chromatography and mass spectrometry software - Google Project Hosting 35. ^unfinnigan - Painless extraction of mass spectra from Thermo "raw" files - Google Project Hosting 36. ^[https://sourceforge.net/projects/protms/files/wiff2dta/ wiff2dta at sourceforge] 3 : Bioinformatics software|Mass spectrometry software|Proteomics |
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