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The spectrum of the database comprises of database tables for user management, protein, biochemical and biophysical properties of proteins.
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The product peak at 18.68 min generated the dominant mass segments at m/z 161, 119, 204 and 105 perfectly matching δ-cadinol (also torreyol) in mass spectra of the database and the authentic δ-cadinol in publications [13, 25] (Electronic supplementary material).
A specific nomenclature is used to allocate identifiers to the unknown compounds, to link these unknown signatures in the various spectra of the database.
Each point in the plot corresponds to the fraction of correct matches within the n highest-ranking hits of a query of 1000 simulated 1H spectra to the database of the corresponding experimental spectra.
In all cases the assignment of the mass spectra to the database entries is unequivocal.
Although Riptide is relatively fast in real time (on the order of a minute per spectrum for the databases considered here), it is slow compared to other commonly used PSM evaluation metrics, such as Xcorr.
The identification of the components was made through comparison of sbstance mass spectrum with the database of the GC/MS (Willey229, NIST107, SHIM1607, NIST21).
Compounds were identified by mass spectral and retention index matching to the reference collection of the Golm metabolome database (GMD, [ 80- 82] and to the mass spectra of the NIST08 database [ 83]).
Extraction of the peaks from the generated mass spectra and their matching against the reference spectra of the integrated database provided by the manufacturer was performed with MALDI Biotyper software (Bruker Daltonics).
We observed a higher accuracy of Taxy-Pro in the quantification of archaeal DNA, where the narrow spectrum of available database genomes requires a good generalization of the profiling method.
Users of these data sets have several common questions regarding the existing databases, including the following: What is the frequency spectrum of the SNPs in these databases?
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