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  2. List of mass spectrometry software - Wikipedia

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

    The program seeks to find mechanisms and their rates for all fragmentation types (EI, Tandem positive and negative mode) and correlates mass spectral peaks to a probable origin structure. It contains an isotope calculator and other features and on-line help. This program is a companion to the NIST Spectra Search Program, v.3.0.

  3. List of chemical databases - Wikipedia

    en.wikipedia.org/wiki/List_of_chemical_databases

    NIOSH pocket guide NIOSH Pocket Guide to Chemical Hazards National Institute for Occupational Safety and Health: commonly used chemicals exposure limits "NIOSH". 2 August 2024. 677 NIST Webbook NIST Chemistry Webbook National Institute of Standards and Technology: spectra CAS ionization energy mass spectrum, InChI C+CAS "NIST Webbook". NMRShiftDB

  4. 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.

  5. SIRIUS (software) - Wikipedia

    en.wikipedia.org/wiki/SIRIUS_(software)

    SIRIUS is a Java-based open-source software for the identification of small molecules from fragmentation mass spectrometry data without the use of spectral libraries. It combines the analysis of isotope patterns in MS1 spectra with the analysis of fragmentation patterns in MS2 spectra.

  6. Nuclear magnetic resonance spectra database - Wikipedia

    en.wikipedia.org/wiki/Nuclear_magnetic_resonance...

    The software includes PDF report generation, spectrum prediction (database-trained and/or algorithm based), structure drawing, structure search, spectrum search, text field search, and more. Access to the databases is available to subscribers either as NMR only or combined with mass spectrometry and FT-IR data.

  7. Mass spectral interpretation - Wikipedia

    en.wikipedia.org/wiki/Mass_spectral_interpretation

    Mass spectral interpretation is the method employed to identify the chemical formula, characteristic fragment patterns and possible fragment ions from the mass spectra. [1] [2] Mass spectra is a plot of relative abundance against mass-to-charge ratio. It is commonly used for the identification of organic compounds from electron ionization mass ...

  8. Mass spectrometry data format - Wikipedia

    en.wikipedia.org/wiki/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 chemistry and biochemistry where it can be used to identify and characterize small molecules and proteins ().

  9. List of mass spectrometry acronyms - Wikipedia

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

    MS 2 – Mass spectrometry/mass spectrometry, i.e. tandem mass spectrometry; MS/MS – Mass spectrometry/mass spectrometry, i.e. tandem mass spectrometry; MALDESI – Matrix-assisted laser desorption electrospray ionization; MALDI – Matrix-assisted laser desorption/ionization; MAII – Matrix-assisted inlet ionization; MAIV – Matrix ...