Anyways..further information regarding ACD software and applications
regarding both Bob and Lew's questions....
Firstly...
>AMMLer's - >Our NMR reference books are the Aldrich NMR spectra from '81.
Can you recommend a CD-ROM which would enhance our collection of reference
spectra, or are there websites that are easily available to my NMR users ?
As has already been discussed, ACD's collaboration with ALdrich has
resulted in an electronic version of the Aldrich books. THis is available
either as a CD version (as Standard or Pro version) or as a network version
of the Pro software. Details of both applications can be found at our
website, www.acdlabs.com under our Products hyperlink. Essentially the Pro
version is the product of choice as it allows structure and substructure
searching as well as searching of 11,828 structures and associated H1 and
C13 spectra by
chemical category, peak list, molecular formula, molecular weight, boiling
point, melting point, flash point, refractive index, catalog no., CAS no.,
name and NMR solvent. The structure and substructure search engine is
accessed through our ACD/Chemsketch interface, the program that has been
free from our website for the past couple of months and has already
initiated over 3500 downloads! Each of the spectra can be "double clicked"
and taken into a spectrum manipulation window (similar to the ACD/NMR
Manager window) where peak labelling, zooming, annotation etc. can be done
before printing out. Any AMMRL'ers who would like to receive a copy of the
Aldrich/ACD FTNMR demo disk please send me an email.
"As a tag to Bob's question: What is available for C13 searching. That is
if you have carbon shifts are there any reasonable ($) data bases to do a
structural search on? Thanks, Lew"
ACD/CNMR predictor is one of the prediction modules available. It is
possible to input a peak list into the ACD module with the accompanying DB
module for searching the DB. The C13 NMR DB presently contains over 754,000
chemical shifts, over 50,000 structures. It is also possible to search the
C13 DB by structure, substructure, IUPAC Name, Molecular Formula and
Molecular Weight. It is also possible to build and search multiple
databases using the integrated structure editor, ACD/Chemsketch, and the
user database compilation tool. We also have a C13 natural products DB that
can be searched in the same manner!
As well as the ACD/CNMR Predictor we also have the ACD/HNMR predictor and
the HNMR DB module which has over 54,000 structures, 488,000 chemical
shifts and 110,000 coupling constants.
We also have the ACD/F19 NMR predictor and the F19 NMR DB module which has
over 11,500 structures with 25,000 shifts and 15,300 coupling constants and
the ACD/P31 NMR Predictor and P31 NMR DB module with 19,000 structures,
23,358 chemical shifts and 8.649 coupling constants.
In the near future all of the NMR databases discussed above will be
available for structure and substructure searchable over the web. Watch
www.acdlabs.com/ilab for further information....
As you can see the range of NMR software modules is extensive and rather
than expand on the details I point any interested parties to the ACD/Labs
web page for further info at www.acdlabs.com or contact me personally and I
will arrange a demo CD for any interested parties. Thanks and best wishes
to all AMMRL'ers.....
Thanks to those who replied ! I have summarized the information below.
In my personal view, the Aldrich books with 13C as well as 1H are much
improved over the old 1H only versions and well worth the investment,
though you may want to consider one of the more expensive versions on
CD-ROM.
As to websites, here's one I have heard of but have not personally
investigated yet. It contains 1H and 13C NMR data, as well as IR, MS and
ESR spectra.
It might well be one you know about, but in case not here is the url
http://www.aist.go.jp/RIODB/SDBS/menu-e.html
----------
I suspect there may be more out there (e.g.,
http://www.chem.uni-potsdam.de/wizard.htm). Possibly the best
commercial s/w comes from ACD Labs (www.acdlabs.com). They have the
more recent Aldrich library of 1H/13C spectra on CD-ROM (with
substructure searching for the "pro" version), as well as a good 13C
predictor. We use CNMR Predictor, and find it to be good - much cheaper
than some (Sadler), but far from free. HyperNMR also claims to have
some ab inition tools for delta calculation. I don't want to make this
sound like a sales pitch, but the ACD site also allows you to pay as you
play (ILAB) over the Web.
----------
The hard copy versions of the Aldrich NMR library has been updated
within the last couple of years, with a higher field strength.
Aldrich have also collaborated with ACDLabs (see
http://www.acdlabs.com/ )to produce a CD-ROM version of the
Aldrich collection. It comes in 2 versions. Lite and Pro, of
which the Pro version is substructure searchable.
-----------
ACD sells the Aldrich spectra as one of their many products. That could
essentially be a network version, so u r not slowed down by a CD.
Merck also has a library of spectra which I read lately is on CD, but at
this
moment I cannot seem to remember where I saw that.
*********************************************
Robert K. Sato, Ph.D.
Catalytica Inc.
430 Ferguson Drive
Mountain View, CA 94043-5272 USA
Voice: (650)940-6375
FAX: (650)960-0127
EMail: rks@mv.catalytica-inc.com
Download a copy of ACD/ChemSketch at our Free Stuff page at www.acdlabs.com
*********************************************************
Dr. Antony J. Williams
U.S. Office
20 Overland Trail,
West Henrietta, NY-14586
Tel: 716-321-3528
Head Office
Advanced Chemistry Development Inc.
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E-mail: tony@acdlabs.com
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