ChIN简介页:Aldrich CD及其他的谱图数据库比较
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Aldrich CD及其他的谱图数据库比较

     From: Joanna Duy
Date: Friday, February 28, 2003, 10:09:07 PM
Subject: Aldrich CD


I'm wondering if I can get feedback on the Aldrich spectra on CD (IR,
NMR) - I'm considering it for purchase. If you have this product - do
you like it? Do the students prefer it to the print version? Also, does
anyone use the networked version?

I found some discussion in the list serv archives on these products but
it seemed to be from around the time the product esd released and I
wanted to get an update on how useful they are, particularly from an
academic library standpoint.

Thanks very much-
Joanna Duy

Joanna Duy
Chemistry and Physics Librarian
Concordia University Libraries
Webster Library, 1400 deMaisonneuve West
Montreal, Quebec, Canada H3G 1M8
Phone: 514-848-7723

     From: Patricia Meindl
Date: Friday, February 28, 2003, 11:24:03 PM
Subject: Aldrich CD

I have been considering the ACD Labs product for a while now. It seems
affordable - certainly cheaper than many of my journals! And it has the
ability to predict spectra given a structure if they don't have it in
their library. I am a bit worried that this might make it too easy for
undergrads though. They could just keep plugging in structures till
they got the one that matches. But then again is this a bad thing? I
just don't know.

ACD labs did seem quite eager to have their product on campus so they
are probably willing to do deals with consortia too.

Has anyone used this product in a university settting or otherwise?

Patricia Meindl
Chemistry Library
University of Toronto
Date: Saturday, March 01, 2003, 4:25:28 AM
Subject: Aldrich CD

Depending on how the assignment is structured, I think that Patricia's
concern about inappropriate student use could be valid. Students should be
able to come up with sufficiently few candidates that they could quickly
search Beilstein or the CCD and find references to spectra in the
literature, as well as practice their structure searching.

Dana L. Roth
Millikan Library / Caltech 1-32
1200 E. California Blvd. Pasadena, CA 91125
626-395-6423 fax 626-792-7540
From: Marie Scandone
Date: Tuesday, March 04, 2003, 1:25:00 AM
Subject: Aldrich CD


The Aldrich Spectral Viewer is an electronic book that displays the IR and NMR spectra published in the printed versions of Aldrich IR and NMR spectral

The Bio-Rad KnowItAllR Informatics System allows the user to build, analyze, and access analytical databases.

With the Spectral Viewer a user can display IR and NMR spectra with structures and text information. Text searching
is available for Chemical Name, the Aldrich Catalog Number, the CAS Number and the Molecular Formula.

The Bio-Rad KnowItAllR Informatics System has search algorithms so the user can search by name, spectrum, peak values, structure/substructure and property. It can combine searches with pre-filters and has a simple and
integrated interface that allows moving between programs, applications and analytical techniques.

The Aldrich Spectral viewer contains 11,000 IR and 15,000 NMR compounds. The Bio-Rad KnowItAllR Informatics System contains over 225,000 IR and over
368,000 NMR spectra.


Marie Scandone
Database Product Manager

Bio-Rad Laboratories, Inc.
Informatics Division
3316 Spring Garden Street
Philadelphia, PA 19104-2596
From: Grace Baysinger
Date: Tuesday, March 04, 2003, 3:54:09 AM
Subject: Aldrich CD


Regardless of format, I consider the Aldrich spectral collection to be
a "ready reference" source whereas Bio-Rad is a more comprehensive

Stanford has purchased the Bio-Rad collections and has loaded them
on one workstation. My hope is that one day they will be available to
the desktop on campus. One compelling reason that I ordered this set
is that after 9/11 we had unknown white substances sent to an office on
campus. After the FBI determined the unknown was not biological,
EH&S came to me for help to identify this unknown. After scouting the
web and checking online vendors to see what spectra databases were
available, I came to the conclusion that Bio-Rad had the most comprehensive
set of spectra. Marie Scandone was kind enough to do a search and
narrowed down the possibilities to a small number of candidates. Because
Stanford is one of the major repositories for this geographic area, I felt it was important have the Bio-Rad collection both to support research needs
as well as to assist in future incidents that might occur.

Re ACD Labs Interactive Web Laboratory -- we have used this product
for several years with a large sophomore level organic chemistry class
that has to identify unknown compounds all quarter. While predictions
are not perfect for alcohols or compounds containing nitrogens it's still
a wonderful educational too. For HNMR spectral predictions, results
include a structure diagram, the predicted spectra, and the shift table.
Clicking on a position of the structure/spectra/shift table will highlight
in all three places. So, if you click on a position in a structure, the
part of the spectra generated for this position is highlighted as well as
the shift table. This helps students understand the spectra much better
than something that would just provide an answer. You can also expand
a section of the spectra to see more details. Students can set the MHz
for their predicted values so that it matches what they did in the lab. Our
site license allows students to use this from the dorm which reduces
pressure on library workstations too.



Grace Baysinger
Head Librarian & Bibliographer, Swain Library of Chemistry & Chemical Engineering
Head, Science and Engineering Libraries Resource Group

Swain Library of Chemistry and Chemical Engineering
Stanford University
364 Lomita Drive
Organic Chemistry Building
Stanford, CA 94305-5080
Phone: (650) 725-1039

  HaveItAll IR(Sadtler IR谱图库光盘)
  KnowItAll’s ChemWindow Edition
  ACD/I-Lab (NMR谱预测、物性预测、化合物系统命名自动生成)
  Aldrich Spectral Viewer (FT-IR、FT-NMR谱图库光盘)
  KnowItAll Informatics System 2.0

Summary by 李晓霞 on 2003-03-17

Last updated by 李晓霞 on 2003-03-18

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