NIST98 => NIST02 Database Upgrade

60K New Spectra

Focus Areas
• New Commercially Available
• Replicates for Important Compounds
• Derivatives
• Chemical Weapons Related

• 22,257 Institute of Organic Chemistry:   – Synthetic compounds, including about 500 spectra relevant to chemical warfare.
• 14,000 Japan AIST/NIMC Collection: Commercially available common organic compounds
•   6,976 Russian Academy of Sciences : Institute of Petrochemical Synthesis: – Mostly Derivatives (silyl, acyl).
•  7,182 NIH measurements: – Synthetic analogues of natural compounds, perspective drugs, drug metabolites, and their intermediates.
• 2,400 Asinex: Synthetic compounds.
• 1,746 Berlin University (Loewis): – Compounds with simple functional groups and their derivatives.
• 1,735 NIST: Commercially available common compounds, pesticides, drugs.
• 1,200 Institute of Elementorganic Chemistry: – Synthetic compounds, some N-containing cycles
• 1,022 Eastman Chemical Company: – Commercial and synthetic compounds and silyl derivatives.
• 749 Spectra from the source "RARE": Common organic compounds
• 692 CA Lab Services: Pesticides & Herbicide
• 549 University of Missouri: Common organic compounds
• 406 Verifinn (Finland): Chemical weapons and precursors.
• 348 HD-Science (UK): Silyl derivatives of drugs
• 204 Susan Richardson: Halogenated organic compounds
• 145 Australia (Antolasic): Common compounds, drugs
• 138 Military Institute of Chemistry and Radiometry (Poland): Warfare agents
• 19 Koch Institute, Berlin (Melchert): TMS Derivatives of "Vitamin E" family compounds.
• 5 Indiana University (McDonald): Halogenated compounds


Totals

• 129,136 => 175,214 spectra
• 90,311 => 134,949 with CAS number
• 69,061 => 107,105 unique CAS numbers
• 107,829 => 147,350 structures
• 255,234 => 440,764 names
• Peaks per Spectrum
– 79 => 99 median
– 96 => 111 average
– 12% => 5% less than 20 peaks/spectrum
– 2% => 0.5% less then 10 peaks/spectrum

• Mainlib: 107,886 => 147,370 spectra
– 91,856 spectra from old mainlib
– 1,331 spectra from old replib
– 54,183 new spectra
• Replib: 21,250 => 27,844 spectra
– 14,050 spectra from old replib
– 7,378 spectra from old mainlib
– 6,416 new spectra
• Excluded in the new database:
– 8,652 spectra from old mainlib
– 5,869 spectra from old replib

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