How do NIST98 and NIST02 compare from a statistical perspective?
The differences are clear. There are many new spectra covering larger molecules along with better chemical name and CAS number data. Many spectra were rerun in both the main and replicates libraries so the quality of spectra has also increased substantially. NIST98 NIST02 total spectra 129,136 175,214 +35.7% spectra with a CAS number 90,311 134,949 +49.4% spectra with a unique CAS number 69,031 107,105 +55.2% chemical structures 107,829 147,350 +36.6% chemical names and synonyms 255,234 440,764 +72.7% median peak count per spectrum 79 99 +25.3% average peak count per spectrum 96 111 +15.6% spectra with less than 20 peaks 12% 5% spectra with less than 10 peaks 2% 0.5% The NIST02 main library increased from 107,886 compounds to 147,370 compounds. 91,586 spectra from the NIST98 main library 1,331 spectra from the NIST98 replicates library 54,183 new spectra The NIST02 replicates library increased from 21,250 compounds to 27,844 compounds.
