Subject: SUMMARY: computer searchable structural & spectral databases (long)

From: [email-masked] (Jan Radomski)
Date: Fri, 11 Nov 1994 20:32:17 +0100

---
Dear All,

about two weeks ago I've posted query about computer searchable structural
& spectral databases. And then few days latter more detailed one about spec-
tral databases only.
Here are all responses. Like one of you mentioned this subject wasn't
discussed lately very much; before querrying I was through CCL archives. 
Despite obvious usefulness of such databases there was not much info sent to
me. Especially the querry about spectroscopic databases have drawn complete
blank. Maybe I should formulate it differently? Like I'm mostly interested
in spectral data of all kinds. Acommpanying software to search these data
are of less importance, though of course one would like to have it too. 

Many thanks to all of you who replied,
and especially Yvonne Martin and Nanette Butterworth

sincerely,
Jan Radomski

First my own questions:
===========================================================================
Date: Thu, 27 Nov 1994 23:01:29 +0100
From: [email-masked] (Jan Radomski)
Subject: CCL: computer searchable structural & spectral databases
----
Dear Netters,
I am interested in contact with anyone willing to share their experience
on acquiring, installing, running, etc. any kind of spectral, structural,
QSAR, safety or any other chemical and material sciences computer database.
Public domain, shareware as well as commercial. Of special interest are
ease of use, availability of internal data formats, ASCII exports, portability,
and of course cost.
Please e-mail me direct, I'll summarize for the net if there would be suf-
ficient interest.
Jan Radomski
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Date: Thu, 3 Nov 1994 03:36:25 +0100
From: [email-masked] (Jan Radomski)
Subject: CCL:spectral databases
----
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.#
Jan Radomski

and all replies

=============================================================================
Date: Fri, 28 Oct 1994 16:56:29 -0500 (CDT)
From: Marc Guy Decaire <[email-masked]>
------
Hi.  I read your message about the fact that you were making a list of
spectroscopy/structures databases.  I saw the message on the CCL list.
When you're finished with it, could you email me a copy?

                            Thankyou
                            Marc DeCaire          [email-masked]
============================================================================
From: [email-masked] (Kimberley Cousins)
Date: Sat, 29 Oct 1994 00:54:41 -0700 (PDT)
----
Jan,
This subject has not been dicussed much in the last 1.5 yrs.  I would be
interested in a summary of your responses.

Kimberley Cousins
Department of Chemistry
California State University, San Bernardino
5500 University Parkway
San Bernardino, CA  92407

(909)880-5391
[email-masked]
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Date: Sat, 29 Oct 1994 13:43:08 -0400 (EDT)
From: "William T. Winter" <[email-masked]>
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I recommend you contact Dave Kristofferson via [email-masked]

He has been involved with this for some years with thanks like genome 
project and protein sequence databases. 
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
Dr. William T. Winter                  Phone: (315)470-6876
315 Baker Lab                          FAX:   (315)470-6856
SUNY-ESF                               Internet: [email-masked]
Syracuse, NY 13210-2786 
==========================================================================
Date: Sat, 5 Nov 94 11:51:52 PST
From: <[email-masked]>
----
> on acquiring, installing, running, etc. any kind of spectral, structural,
> QSAR, safety or any other chemical and material sciences computer database.
> Public domain, shareware as well as commercial.

I have no experience with the above.

                                Sincerely,
                                Dave Kristofferson
                                BIOSCI/bionet Manager
                                [email-masked]
=========================================================================
Date: Fri, 28 Oct 1994 12:26:19 -0500 (CDT)
From: [email-masked]
----  
We are big users of Daylight databases.  Information is stored on a "page"
associated with a particular chemical structure.

The neat thing about it is that it has a wonderful toolkit that allows one
to tie chemical knowledge to a particular structure. There are also tools
for showing the 2D or 3D(if stored) structure, for making postscript output,
and for doing ordinary things such as chemical structure look-ups from
"names" or sub- and super-structure searching in record time (everything
is kept in memory).

The Da in Daylight is from Dave Weininger, the inventor of the SMILES
line notation and associated uniquification & hashing routines.

All the new stuff is Unix based.  There are tool-kits for making Mac or PC
programs that call the Unix programs.

Yvonne Martin
Abbott Laboratories
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Date: Fri, 28 Oct 94 17:04:03 EST
From: [email-masked] (Nanette Butterworth)
----
Jan,
        Please send your complete address and I will send you a catalog of
80 or so programs peer-reviewed by ACS.  This includes several packages in
the categories you mentioned in your inquiry.  Good Luck!  NB