From janrad "-at-" tiger.chem.uw.edu.pl Wed Nov 2 22:23:20 1994 Received: from tiger.chem.uw.edu.pl for janrad # - at - # tiger.chem.uw.edu.pl by www.ccl.net (8.6.9/930601.1506) id VAA23269; Wed, 2 Nov 1994 21:36:34 -0500 Received: by tiger.chem.uw.edu.pl (AIX 3.2/UCB 5.64/4.03) id AA12678; Thu, 3 Nov 1994 03:36:25 +0100 Date: Thu, 3 Nov 1994 03:36:25 +0100 From: janrad "-at-" tiger.chem.uw.edu.pl (Jan Radomski) Message-Id: <9411030236.AA12678 ^%at%^ tiger.chem.uw.edu.pl> To: chemistry %-% at %-% ccl.net Subject: spectral databases Cc: janrad ^at^ tiger.chem.uw.edu.pl ---- 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.#