Dear AMMRL,
On this listserver the question was raised about how to train ACD NMR
predictions using your own H-1 or C-13 databases. The details of their
particular needs have been addressed with our friends at Lubrizol but for
general info we post the following response.
The Application Note on user training you need is at
http://www.acdlabs.com/appnotes/nmr/nmrnote12.html .
The C13 and HNMR User's Guides, and the Guide to the NMR Databases
documentation exists. The latter contains a chapter on user training and,
additionally, gives an overall picture of the use of databases in our NMR
software. In addition to the standard resources, you may contact us at
support_at_acdlabs.com.
The search engine at www.acdlabs.com, with "training" as the search word,
shows entries for LogP, LogD and pKa--but not HNMR or CNMR! We will
correct this, and we thank Kurt Wollenberg and Mike Pelsozny from Lubrizol
for pointing this out.
It also seems appropriate to mention that "Improving Accuracy through User
Training" will be a topic covered at our ACD NMR User's Workshop at two
venues:
- the ENC 2001 - see
http://www.enc-conference.org/
- the SMASH 2001 conference - see
http://www.smashnmr.org/
In both cases, spaces are limited; e-mail info_at_acdlabs.com.
Best wishes and see you at ENC
*************************************
Dr. Antony Williams, B.Sc. Ph.D,
Advanced Chemistry Development,
US Office,
The Settlement,
225 Jamestown Road,
Pittsboro,
NC-27312
Office 919-928-9035
Cellular 919-201-1516
Efax 425-790-3749
Email tony_at_acdlabs.com
Head office 416-368-3435
Support 416-368-3435
Support support_at_acdlabs.com
*************************************
____________________________________________
ACD/MS Manager 4.5 is now released.
Import experimental LC-MS or GC-MS data or a
single mass spectrum, attach a chemical
structure and generate a table of associated
molecular fragments. Tools for manipulation
and annotation of spectra prior to building
searchable spectral databases are available.
New features include COmponent Detection
Algorithm (CODA), accurate mass support,
Auto Assignment and macro capabilities. For
more info please visit:
http://www.acdlabs.com/products/spec_lab/exp_spectra/ms/
___________________________________________
> -----Original Message-----
> From: Wollenberg, Kurt [mailto:kfw_at_lubrizol.com]
> Sent: Monday, January 08, 2001 8:55 AM
> To: 'ammrl_at_wwitch.unl.edu'
> Subject: User databases in ACD
>
>
> I am posting this message for a co-op that is working in our
> lab. You can
> send any replies back to Mike or myself.
>
> Thanks for any help in advance
> -
> After an intense investigation of acdlabs.com and a plethora
> of discussions
> with ACD technical personal I am unable to locate application
> notes and/or
> information pertaining to the construction of user specific
> databases for
> ACD software. I would like to fashion the databases in a
> manner such that
> they are specific to the chemistry of my research group. In
> effect, I would
> like to use the database to make predictions of 1H NMR and
> 13C NMR chemical
> shifts using our own database. Does anybody know where I could locate
> applicable information, or have such information?
> Thank-You
> Michael C. Pelsozy
> The Lubrizol Corporation
> Department of Physical and Analytical Sciences
> (440) 347-2614
> mcpe_at_lubrizol.com <mailto:mcpe_at_lubrizol.com>
> <mailto:mcpe_at_lubrizol.com
> <mailto:mcpe_at_lubrizol.com> >
>
>
> Best Regards,
> Kurt
> Kurt Wollenberg(KFW)
> The Lubrizol Corporation * Phone: (440)
> 347-2026
> Research, Development and Testing, K Fax: (440) 347-4482
> 29400 Lakeland Blvd * Mail: 151B
> Wickliffe, OH 44092 8 Email:
> kfw_at_lubrizol.com <kfw_at_lubrizol.com>
> * LZ: http://www.lubrizol.com <http://www.lubrizol.com>
>
>
>
>
Received on Wed Jan 10 2001 - 17:47:50 MST