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  2. List of mass spectrometry software - Wikipedia

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

    Software by Bruker used with mass spectrometry instruments. DeNovoGUI Open source: The software has a graphical user interface for running parallelized versions of the freely available de novo sequencing software tools Novor and PepNovo+. [51] Easotope Open source: Easotope software archives, organizes, and analyzes mass spectrometer data.

  3. SIRIUS (software) - Wikipedia

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

    The current version of SIRIUS uses a deep neural network for auto-detection of elements from the isotope and fragmentation pattern of the query molecule. [14] For very large molecules or in case of missing data (e.g., a missing isotope pattern), it is possible to restrict SIRIUS to molecular formulas found in a database, such as PubChem.

  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. Spectral Database for Organic Compounds - Wikipedia

    en.wikipedia.org/wiki/Spectral_Database_for...

    The construction of the database started in 1982. Most of the spectra were acquired and recorded in AIST and some of the collections are still being updated. [ 3 ] Since 1997, the database can be accessed free of charge, but its use requires agreeing to a disclaimer; the total accumulated number of times accessed reached 550 million by the end ...

  6. Fourier-transform infrared spectroscopy - Wikipedia

    en.wikipedia.org/wiki/Fourier-transform_infrared...

    Fourier transform infrared spectroscopy (FTIR) [1] is a technique used to obtain an infrared spectrum of absorption or emission of a solid, liquid, or gas. An FTIR spectrometer simultaneously collects high-resolution spectral data over a wide spectral range.

  7. Geology applications of Fourier transform infrared spectroscopy

    en.wikipedia.org/wiki/Geology_applications_of...

    FTIR mode Sample preparation Schematic diagram Transmission FTIR: Transmission mode is the most widely used FTIR technique in geoscience due to its high analysis speed and cost-efficient characteristics. [4] The sample, either a rock or a mineral, is cut into a block and polished on both sides until a thin (typically 300 to 15 μm) wafer is ...

  8. Infrared spectroscopy correlation table - Wikipedia

    en.wikipedia.org/wiki/Infrared_spectroscopy...

    An infrared spectroscopy correlation table (or table of infrared absorption frequencies) is a list of absorption peaks and frequencies, typically reported in wavenumber, for common types of molecular bonds and functional groups.

  9. Wikipedia : WikiProject Chemicals/Data

    en.wikipedia.org/wiki/Wikipedia:WikiProject...

    This database is released under the BSD license. R&D Chemicals - Free compound search by chemical name, CAS Number, structure and substructure See also: PubChem , Entrez , PubMed , GenBank , Chemical database , CAS Registry Number , List of inorganic compounds , List of organic compounds , List of biomolecules , List of minerals , Inorganic ...