spectral databases
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Dear Netters,
in two quite recent review articles in Analytical Chemistry (vol. 65,
1045A-1050A; vol. 65, 1087A-1095A) Wendy A. Warr lists several NMR, IR and
MS spectral databases. Most if not all of them are meant to be used on small
computers, PCs & Macs. This is perhaps a good choice for interactive work
close to bench or spectrometer, but for other applications poses rather
severe limitation. I'd appreciate very much any comment about hands-on
experience or familiarity with the databases listed below. Of special
interest are ease of use, availability of internal data formats, ASCII
exports, and most of all portability to UNIX.
Please e-mail me direct, I'll summarize for the net.
Thanks in advance,
Jan RadomskiCII
exports, and most of all portability to UNIX.
Please e-mail me direct, I'll summarize for the net.
Thanks in advance,
Jan Radomski
NMR spectral databases:
source/vendor ## of
13C 1H other nuclei
SADTLER (on PC) 34000 - -
-"- CSEARCH 60000 - -
SpecInfo 99000 830 13700
NIMCR Japan 8000 11000 -
Preston Scientific - - 10000 19F
1300 other
Bruker 19000 9000 -
Tsukuba Univ. Japan widma polimerow na CD-ROM
IR and FT-IR:
source/vendor ## spectra remarks
SADTLER 160000 (mostly FTIR)
-"- vapor phase 9200 FTIR
Aldrich-Nicolet 17000 FTIR
Sigma-Nicolet 10600 FTIR
Aldrich vapor phase 5000 FTIR
NIST/EPA vp 5250 FTIR
SpecInfo 22600 17000 digitized
5600 peak/intensity list
NIMCR Japan 46400 FTIR
Coblenz S-ciety 10500 4400 digitalized
4400 digitized
all IR spectra with accompanying structures.
MS:
source/vendor # spectra # compounds # structures
Wiley 139859 118144 91529
NIST/EPA/NIH >70000 65000 65000
+32000 duplicates
SpecData 150000 150000 ? 150000 ?
NIMCR Japan 16300 16300 ? ?
JICST/ MS Society
of Japan 6000 6000 ? CAS Reg.#