Subject: spectral databases

From: [email-masked] (Jan Radomski)
Date: Thu, 3 Nov 1994 03:36:25 +0100

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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 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       polymer spectra on 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 digitized
IRDC Japan                19000           peak/intensity list only

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.#