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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.
Spectral Database for Organic Compounds National Institute of Advanced Industrial Science and Technology (AIST), Japan Organic compounds Spectra:IR Raman MASS ESR 1 H NMR 13 C NMR SDBS No curated "SDBS". 34,000 Serum Metabolome Database: The Metabolomics Innovation Centre: found in blood serum "Serum Metabolome DB". 4,651 Solvent Selection Tool
If a spectrum of an unknown chemical compound is available, a reverse search can be carried out by entering the values of the chemical shift, frequency or mass of the peaks in the NMR, FT-IR or EI-MS spectrum respectively. This type of search affords all the chemical compounds in the database that have the entered spectral characteristics. [6]
MassMatrix is a database search algorithm for tandem mass spectrometric data. It uses a mass accuracy-sensitive, probabilistic scoring model to rank peptide and protein matches. MassWiz Open source: MassWiz is a search algorithm developed at the Institute of Genomics and Integrative Biology that can be used as a Windows command-line tool.
The database contains also a smaller amount of NMR data from carbohydrates, cofactors and ligands. [1] These data are crossreferenced to 3D structures in the PDB when available. The NMR data are provided in the NMR-STAR file format and a number of format conversion tools are available at the site to convert files from NMR-STAR to other formats. [1]
Software Author, creator Operating system First public release Latest stable version Cost in USD License External link cuteNMR Linux, macOS, Windows: November 9, 2010
Users may download, search or browse the database through a number of methods available through the RefDB website. RefDB provides a standard chemical shift resource for biomolecular NMR spectroscopists, wishing to derive or compute chemical shift trends in peptides and proteins .
Simple spectra predictions, including 13 C-NMR, 1 H-NMR (based on additive rules and functional group lookup methods), and IR [3] Simple property estimation, including p K a , octanol-water partition coefficient , and gas-phase enthalpy change.