A colleague is considering using the ACD NMR prediction software
for teaching purposes. Does anyone have any comments they would be
prepared to share on the utility of this package, the quality of the
predictions made, and its suitability for training undergraduate students?
Comments that follow have been topped and tailed but are otherwise as
received; at the risk of encouraging a chain reaction I am appending the
summary, kindly forwarded to my colleague by Amy Abe, of previous AMMRL
discussion on a related question.
Thank you to all who responded; for what it is worth, my own impression
was that the drawing interface to ACD was a little flaky, but that the
spectral prediction was more than adequate for teaching purposes.
Gareth Morris
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I have been using the ACD prediction software for the
last 2 years mostly for carbon. The results are very good and
have improved with each new version. I believe these programs
to be excellent tools in helping to interpret the spectra of
unknowns. Their use in addition to the usual proton, carbon,
cosy, hmqc, hmbc, noesy and or roesy can make the job of solving
unknow small molecule structures faster.
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--- Peter C. Demou Phone: 203-812-2967 Bayer Corp. Fax: 203-812-2650 400 Morgan Lane Internet: pcd@wh.bayer.com West Haven, CT 06516-4175 ----------------------------------------------------------------------------=--- =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3Dthank you for raising the issue of 'chemical shift prediction'. Since you have deliberately chosen to make a specific product and company name the subject of your post, I sincerely hope you don't mind other professionals showing up with some more details as is admittable by the usual (n)etiquette. As you will certainly suspect there is a lot more out there than just the product you mentioned. They were not even the first party suggesting the use chemical sh= ift prediction (although I admire the brilliance of their marketing campaign).
THERE ARE OTHER PRODUCTS, a lot! ------------------------------------------------------ Chemical shift prediction is going on since at least 1978 when W. Bremser from BASF AG, Germany, first published a topology code to map the chemical environment= of atoms into a resource suitable for chemical shift prediction. This code is s= till used in a variety of the most accurate prediction softwares around, including a commercial on-line shift prediction service located at CAS or S= TN International, respectively. This service is available for over 10 years now= .
I also strongly recommend to check out the following URL: http://www.bruker.com/nmr/software/winhome/docucntr/windocpr.htm#WIN-SpecEdi= t and the links and literature quoted in there.
ACCURACY of Shift Prediction ----------------------------------------- Actually a political question as much as it is of practical interest. For example, our product, WIN-SpecEdit, runs entirely on experimental data using the ab= ove mentioned topology code (no limited models, increments, fragment based calculations and the like). Thus, the prediction results are AS ACCURATE AS YOUR INPUT DATA - and that's as good as it ever gets. Of course we also do provide a data library with the product to give you a junp-start. It carries well beyond 200,000 shifts from about 22,000 compounds. But you can start from scratch, running exclusively on your own chemistry if you decide so. Other accuracy measures that you and others obviously have been exposed to (= and seem to value a lot) just indicate how lucky you were in finding your own chemistry within the pool of substances accidently represented in the 'canned database= ' included in the product of your choice. And without being solvent specific (that is: only using shift data acquired in your current choice of solvents) a confidence limit is of limited practical use anyway. WIN-SpecEdit's graphical distribution of chemcial shifts for a given chemica= l environment is much more telling about the realiability of a predicted shift, and you get these distributions interactively and switchable for the different b= ond ranges.
MORE INFORMATION ----------------------------- WIN-SpecEdit uses a further development of the above mentioned topology code= and thereby is the only product with unlimited bond coverage (user-adjustable; for long range shift effects), solvent specific prediction (you choose solvents at prediction time) and coverage of ALL NUCLEI, including protons, in one product.
You may want to contact Bruker UK (Eirian Curzon<e.curzon@bruker.co.uk>) or = me (for the US; mtg@bruker.com) or your nearest Bruker Office for a FREE DEMO CD that includes a test version of WIN-SpecEdit alongside with a tutorial that helps you get going. Also in that tutorial you'll find answers to many of the questions you have posted on shift prediction. As you learn to understand how shift prediction actually works you will be able to see for yourselves and qualify what you have seen in the ads.
If you have any questions, please feel free to get back to me. I shall be happy to help you out. And thank you for the time and effort your are willing to share with the community. I am certainly interested to receive a copy of the compilation you plan to create from the feed-back. _________________________________________________________________ Michael T. Grzonka, Ph.D. email: mtg@bruker.com Software Support Manager phone: (508) 667 9580 x 384 19 Fortune Drive fax: (508) 667 0985 Manning Park Billerica, MA 01821
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I will be interested in seeing you summary. I think your question may generate some interesting comments about the available packages from Sadtler, Chemical Concepts and ACD Labs. Looking forward to seeing your responses.
Douglas W. Lowman, Research Associate Physical and Analytical Chemistry Research Division Technological Innovation Group, Eastman Chemical Company P. O. Box 1972, Building 95, 200 South Wilcox Drive Kingsport, TN 37662-5150 USA
e-mail: dwlowman@eastman.com Telephone: (423) 229-4728 =46AX: (423) 229-4558 http://www.eastman.com =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
We have been using ACD for several years in a pharmaceutical setting and have found it quite useful. With a network version our medicinal chemists can tie into the program whenever they need. For our particular compounds it predicts most assignments fairly well for carbon; hydrogen is not quite as good. Still, most find it useful for getting a feel for shifts and resolving assignments on unique compounds. For version 2.0 some of the splittings predicted are hard to explain. This could not be used as a self-teaching tool by itself without guidance. We have tried one other, much more expensive prediction software package, and it was not nearly as good in accuracy as ACD.
Dwaine Thomas, Ph.D. Asst. Tech. Director Alcon Labs, Inc., M/S: R2-19 6201 South Freeway =46ort Worth, Texas 76134 Phone: 817-551-8003 =46AX: 817-551-4584 E-mail: dwaine.thomas@alconlabs.com
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If you have not tried the software I suggest you get their DEMO package...we had it for a few months before putting out a purchase order last week. They are both the cheapest and the best in my estimation. Our organic chemists were thrilled with the ease-of-draw and ease-of-use and quality-of-prediction.
We expect to use it as a teaching tool as well this semester but have only d= one cursory things in that directions.....shifts of a given proton as a function of nearby substituents, etc.
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| | | |Dr. L.Charles Dickinson voice mail and office (413)577-1428 | |Director of NMR Instrumentation lab telephones(413)545-0630, -5413 | |Conte National Center for Polymer Research 577-2622 (622Conte) | |Department of Polymer Science and Engineering fax (413)5450082 | |University of Massachusetts office Conte Rm A428 | |Amherst MA 01003 USA charlie@telemann.pse.umass.edu | | | =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D =89
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I have been using the ACD software for over a year, and am quite impressed with it. Do you have any specific questions? If you would like to take a look at the sofware, you can download demo's from their web site a= t: http://www.acdlabs.com/
Scott Van Bramer Department of Chemistry Widener University, Chester, PA 19013 svanbram@science.widener.edu http://science.widener.edu/~svanbram
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We looked at all three very seriously and bought the naming package which has proved to be invaluable especially in PGs writing theses and reports. It has also proved helpful to colleagues for writing papers. We can cetainly recommend it. It unfortunatley only allows one copy which is on our research IR machine computer. We have not considered using it for UG teaching. It is worth the money.
We were less impressed with the NMR packages which we all looked at and tested in detail. The error is often larger than the difference between chemical shifts which means that the order of peaks can shift around from the real spectrum. The HNMR also does not distinguish between diastereotopic hydrogens. We sent back the disks and did not buy them
Steve Christie of our section co-ordinated the looking at them and I am sure he would give further advice
Dr Russ Bowman Department of Chemistry Loughborough University Loughborough, Leics. LE11 3TU, UK
Direct Dial: 01509 222569, International Direct Dial: +44 1509 222569 =46ax : +44 (0)1509 223925, EMail: W.R.Bowman@lboro.ac.uk ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
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Love the ACD...students love it. Primarily, it is fast and lets you take a structure, modify it and show result very quickly. You put a methyl here..it does this, but a phenyl does this. It helps student get a feel for shifts, etc. because you can illustrate in real time the spectra. You can also change the MHz and show the difference in spectral order and changing patterns. I particularly like the highlighting feature so that the student can attempt to assign and then you can instantly show.
I don't know the other program...sorry.
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Kathleen S. Gallagher | Opinions are mine, not University of New Hampshire| my employer's. Parsons Hall/UIC | Durham, NH 03824 | Any sufficiently advanced 603-862-2790 | technology is indistinguishable kathy.gallagher@unh.edu | from magic. -Arthur c. Clarke meowmeowmeowmeowmeowmeowmeowmeowmeowmeowmeowmeowmeowmeow!!
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We have tried ACD/CNMR and found it to be a very user friendly, and amazingly accurate program if a little pricey. The other programs aren't as accurate but may be cheaper, especially if you already have ChemWindows. ACD is willing to sell a LAN based version for a little more that can serve many users. It's my choice for our user group's needs.
Dick Taylor Analytical Science NMR Spectroscopy Dow Corning Corp Midland, MI
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We've been using ACD's 13C prediction software for a little while and find it quite good. If you have rather esoteric structures then it doesn't do quite so well, BUT you can provide it with training data. The program does try to be "all things to all people" and there will probably be things there you don't want (but had to buy). It handles heteronuclear couplings quite well. It's hard to say where they're going, because when I last saw a demo they were expanding the chemical drawing module to include some understanding of 3D structure. This is fine and done before, but it doesn't then feed back into the 1H NMR module.
I have no experience with their 1H prediction s/w. In any case, they were giving away CDs with demo copies at the ENC and I'm sure they'd send you one. Call: 416 368 3435
Good luck, Mike <Michael.M.A.Bernstein@charnwood.gb.astra.com>
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Maybe you want to check out gNMR. The software is primarily for spectra simulation, but can also predict and calculate spectra from drawn structures in a quality which might be sufficient for your purposes. And its affordable. They have a web-site at http://www.cherwell.com/cherwell/ProdHome/gnmrhome.html.
I checked the ACD software myself, and was completely dissappointed. In view of their pricing, the results were ridiculously poor. I also submitted some structures to them when I was unsatisfied with the results I had obtained with their demo version. Their expert's results were identical to mine. When compared to the real spectra, several of them were better predicted by the gNMR software. I asked them (ACD) for an explanation, but they never replied.
Another software which has a different approach might be Hyperchem, http://www.hyper.com/Descrip/hypernmr_features.html They produced better spectra ("closer to the real spectra") for the compounds I had submitted to ACD. Their support is very responsive, and their software is cheaper.
Regards, Adolf Gogoll adolf@kemi.uu.se
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I believe Hypercube, Inc. has a product called HyperNMR which performs this task. +-----------------------------------------------------------------+ | Peter J. Hansen | | Department of Chemistry Phone: (712) 737-7018 (office) | | Northwestern College (712) 737-7247 (fax) | | 101 7th Street S.W. (712) 737-2700 (home) | | Orange City, IA 51041 e-mail: pjhansen@nwciowa.edu | +-----------------------------------------------------------------+
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You should look at the Mac (and recently released IBM version) program "Beaker". It will give you a proton nmr spectrum from the structure. It will also give you the structure if you type in a name. I have used the program for 4 years and am very happy with it. Beaker is marketed by Brooks-Cole and I purchased a copy for ~$25 (yes $25 not $250) US. It is a wonderful bargain.
Cheers
Bob Perkins Chemistry Dept Kwantlen University College 8771 Lansdowne Road Richmond BC Canada V6X 3V8
phone: 604-599-2660 fax: 604-599-2716 email: bobp@kwantlen.bc.ca
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BEAKER from Brooks/Cole gives simulated spectra from drawn structures--it also gives the IUPAC name. The chemical shifts are reasonable approximatations. The program is available for $25 (or so, in the sig fig thread) to students and is available for both Mac and PC.
Cheers,
* Michael D. Wiley 805-493-3339 * * Department of Chemistry wiley@callutheran.edu * * California Lutheran University * * Thousand Oaks, CA 91360-2787 * *
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You might also check into the NMR simulator that is an add-on to ChemWindows/ ChemIntosh from ChemSoft in Grand Junction, Colorado.
Richard W Schwenz rwschwe@bentley.UnivNorthCo.EDU
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the ChemWindow and ChemIntosh version 3 license for student labs is priced at $699 (you need our drawing program). The C-13 shift prediction is inexpensive add-on. Check with Rebecca Roseberry if you are interested (rebecca@softshell.com, http://www.softshell.com)
Craig, SoftShell (not ChemSoft) Craig Shelley craig@SoftShell.com
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I noticed your request about chemical shift calculation software. I have made a list of NMR software which perhaps would be of some interest. It is available at http://www.chem.umu.se/divisions/fk/EduNMRSoft.html
If you have any additional information or comments I would like to hear about them.
Just my 2 oere.
73, Peter
@ @ ..
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An additional note:
There's a review of ACD software in the August '96 [455-25] NMR Newsletter [formerly TAMU Newsletter].
If you decide to purchase ACD, make sure you're on the list for the new release, expected by year end.
Amy Abe
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Subject: searchmaster
We have been using SearchMaster from Sadtler for several years. It is an invaluable tool for checking chemical shifts of unusual carbons and for predicting chemical shifts of new molecules. I prefer an actual data base to the much less expensive programs, such as ACD, which rely on empirically predicted chemical shifts but do not give you a good estimate of the errors or indicate the actual structures used to predict the chemical shifts. We also put the chemical structures of all new compounds analyzed within our group into SearchMaster and then have partial structure searches available for any new material that we have analyzed (in the past few years). CSEARCH is a better tool than SearchMaster because it can also predict chemical shifts based on the structures in the database, but is (or at least was) a much more expensive alternative. Chemical Abstracts has a carbon-13 search available on STN which is very powerful and also predicts chemical shifts and is without question the cheapest way to go if you have just a few samples a month and do not want to include your own structures in the database.
Richard 3M ranewmark@mmm.com
************** I've used csearch and acd cnmr. acd's product is much less powerful, but MUCH easier to use, and MUCH cheaper. we decided to purchase acd in favor of csearch for those reasons. it has done a good job for our needs.
name withheld
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About one year ago, I looked at ACD and Chemintosh as well as the SPECINFO. These vendors offer free demo software that you can use for about 1 month before it erases itself.
The method of calculation is inherently better for molecular applications in the first two programs. ACD as well as Chemintosh use a library data base of compounds to calculate 13C chemical shifts for a single molecule. SPECINFO (at that time) used only parts of a molecule and calculated 13C chemical shifts for subsections only, that may have changed. WINNMR and CSEARCH I know nothing about.
I chose Chemintosh because in came in a Macintosh version. ACD did not offer a MAC version, but I felt that there program was cleaner and more reliable. C13 calculations were about the same, and ACD offered more features (plot of c13 spectrum, added C-H coupling constants, etc.) ACD supposedly has a MAC version coming out in the fall. I can heartily recommend either vendor.
R. Fronko Sr. Analytical Scientist Microcide Pharmaceuticals, Inc. (415)428-3516 rfronko@microcide.com
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We asked and received a demo version (on CD-ROM) of ACD's HNMR and CNMR programs. We liked it enough that we plan to purchase the full version of CNMR. The price for CNMR is $1,499; HNMR is $4,999. You can receive a demo yourself by writing to:
Advanced Chemistry Development, Inc. 141 Adelaide St. West, Suite 1501 Toronto, Ontario Canada M5H 3L5
or visit their web site at http://www.acdlabs.com ---------- -------------------------------------------------
Edward T. Chainani Nuclear Magnetic Resonance Laboratory Manager
National Chemistry Instrumentation Center (NCIC)
Ateneo de Manila University phone: (632) 924-4601 loc. 2309 Loyola Heights, Quezon City e-mail: etch@ginto.chem.admu.edu.ph Philippines
____________________________________________________________________________= ____ Dr. G.A. Morris g.a.morris@man.a= c.uk Dept. of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL, UK (0) 161 275 = 4665 ____________________________________________________________________________ ____