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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.
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.
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.
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 ...
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.
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 ...
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.
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 ...