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  2. List of chemical databases - Wikipedia

    en.wikipedia.org/wiki/List_of_chemical_databases

    Metabolite and Chemical Entity Database tandem mass spectrometry of metabolites "METLIN". ... European Molecular Biology Laboratory ... (PDF). 3000 UV/VIS Spectral Atlas

  3. OpenChrom - Wikipedia

    en.wikipedia.org/wiki/OpenChrom

    OpenChrom is an open source software for the analysis and visualization of mass spectrometric and chromatographic data. [4] 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, Varian, Shimadzu, Thermo Fisher, PerkinElmer and others.

  4. List of mass spectrometry software - Wikipedia

    en.wikipedia.org/wiki/List_of_mass_spectrometry...

    Web-based mass spectral database that comprises a collection of high and low resolution tandem mass spectrometry data acquired under a number of experimental conditions. MZmine Open source: An open-source software for mass spectrometry data processing, with the main focus on LC-MS data. OmicsHub Proteomics

  5. JCAMP-DX - Wikipedia

    en.wikipedia.org/wiki/JCAMP-DX

    JCAMP-DX are text-based file formats created by JCAMP for storing spectroscopic data. It started as a file format for Infrared spectroscopy. [1] It was later expanded to cover Nuclear magnetic resonance spectroscopy, [2] mass spectrometry, [3] electron magnetic resonance [4] and circular dichroism spectroscopy. [5]

  6. Mass chromatogram - Wikipedia

    en.wikipedia.org/wiki/Mass_chromatogram

    A mass chromatogram is a representation of mass spectrometry data as a chromatogram, where the x-axis represents time and the y-axis represents signal intensity. [1] The source data contains mass information; however, it is not graphically represented in a mass chromatogram in favor of visualizing signal intensity versus time.

  7. Mass spectrometry - Wikipedia

    en.wikipedia.org/wiki/Mass_spectrometry

    The use of the term mass spectroscopy is now discouraged due to the possibility of confusion with light spectroscopy. [1] [8] Mass spectrometry is often abbreviated as mass-spec or simply as MS. [1] Modern techniques of mass spectrometry were devised by Arthur Jeffrey Dempster and F.W. Aston in 1918 and 1919 respectively.

  8. Mass spectrometry data format - Wikipedia

    en.wikipedia.org/wiki/Mass_spectrometry_data_format

    The 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.

  9. Sequest - Wikipedia

    en.wikipedia.org/wiki/SEQUEST

    The software evaluates protein sequences from a database to compute the list of peptides that could result from each. The peptide's intact mass is known from the mass spectrum, and Sequest uses this information to determine the set of candidate peptides sequences that could meaningfully be compared to the spectrum by including only those near ...

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