From jkl@ccl.net Wed Jun 5 03:18:27 1991 Date: Wed, 05 Jun 91 00:44:31 EDT From: jkl@ccl.net Subject: Re: computer aided spectral interpretation To: chemistry@ccl.net Status: R I (i.e., jkl@ccl.net) am redirecting the message by Aubrey McIntosh to the list: >Date: Tue, 4 Jun 91 21:52:16 -0500 >From: mcintosh@ccwf.cc.utexas.edu (aubrey mcintosh) >To: chemistry-request@ccl.net >Subject: Re: computer aided spectral interpretation > I am thinking about writing a computer program for assisting > in the interpretation of spectra. [PLEASE DONT ASK FOR THE > PROGRAM- ITS NOT WRITTEN YET! WHEN (IF) IT IS I'LL POST IT SOMEWHERE!!] > In the mid 70's Peter Jurs (Penn State), T.L Isenhour( Chapel Hill), C.L.Wilkens (then Nebraska), Bruce Kowalski (perhaps Washington) and surely many others worked extensively on these projects. They seemed non-trivial to me at the time. Mass-spec and IR worked fairly well with the technology at the time. NMR didn't, and I haven't heard of success. Other related bodies of work also exist. A library retrieval program was developed by one of Deming's (Maryland) students. I believe that the Dendral project from Stanford influenced some of this work. My current approach to this work, were I to re-enter the area, would be to thoroughly research the natural language interpretation literature. An old IEEE Systems, Man, Cybernetics paper spoke of using word experts in that work. Today's applicable descriptors of that paper would include extensible, fuzzy, object oriented. This may be as late as 1981 -- that's when I found it. I'd love to hear of selected advances since 1980... From chemistry-request@ccl.net Wed Jun 5 07:33:43 1991 Date: Wed, 05 Jun 91 18:57:48 SST From: Lam Yulin Subject: VIBRATIONAL FREQUENCY ASSIGNMENT To: CHEMISTRY@ccl.net Status: R I have some Gaussian86 calculated vibrational frequencies of a polyatomic molecule. Together with it are the force constants and reduced masses. I am looking for a method in which these frequencies could be assigned. I wonder if anyone could tell me how this is usually done. Thanks. Lam Yulin Chemistry Department National University of Singapore From chemistry-request@ccl.net Wed Jun 5 12:07:19 1991 Date: Wed, 5 Jun 91 08:28:06 PDT From: d3c876@ronin.pnl.gov Subject: MNDO/AM1/PM3 Parameters To: chemistry@ccl.net Status: R I am looking for either MNDO, AM1 or PM3 parameters for any of the following elements: As, Bi, Ca, Cu, Fe, Ga, In, Mg, Ni, Sb, Ti, Zn, and Zr, and would greatly appreciate any assistance. Thanks, John P. LaFemina Molecular Science Research Center Pacific Northwest Laboratory email: d3c876@ronin.pnl.gov or d3c876@pnlg.pnl.gov From jkl@ccl.net Wed Jun 5 16:12:43 1991 Date: Wed, 5 Jun 91 16:15:50 -0400 From: jkl@ccl.net To: chemistry@ccl.net Subject: Re: computer aided spectral interpretation Status: R I am forwarding this message to the list ---------- Begin Forwarded Message ---------- >From SRIVASTAV%CWGK.DECNET@cwjcc.INS.CWRU.Edu Wed Jun 5 10:25:10 1991 Date: Wed, 5 Jun 91 10:08:30 EDT From: SRIVASTAV%CWGK.DECNET@cwjcc.INS.CWRU.Edu Subject: Re: computer aided spectral interpretation To: jkl@ccl.net Status: R In the early 80's Prof Klopman also wrote a program which was used for interpreting IR, NMR and calculating thermodynamic properties. I am not sure how successful it was but you can contact him at klopman@cwru. ----------- End Forwarded Message ----------- From jkl@ccl.net Wed Jun 5 22:44:51 1991 To: chemistry@ccl.net Subject: CHELPG program available Date: Wed, 05 Jun 91 22:47:57 EDT From: jkl@ccl.net Status: R Thanks to Curt Breneman from Rensselaer Polytechnic Institute (e-mail: breneman@quant.chem.rpi.edu) and Kenneth Butehof from Case Western Reserve University (e-mail: kxb3@po.cwru.edu) we have another addition to our archives: CHELPG program to fit atomic net charges to electrostatic potential from ab initio calculations. You need Gaussian 90 utility library to be able to obtain executable version, since the program reads in a checkpoint file from Gaussian90. The files are: chelpgunix.f - the original UNIX version of the CHELPG program from Curt chelpgcray.f - the CRAY version of CHELPG program (not yet vectorized) submitted by Ken chelpgcray.doc - a short doc explaining the format of input file for CHELPG written by Ken You can get it through anonymous ftp as: %ftp www.ccl.net (or ftp 128.146.36.48) Login: anonymous Password: your_email_address ftp> ascii ftp> cd pub/chemistry/chelpg ftp> get chelpgunix.f ftp> get chelpgcray.f ftp> get chelpgcray.doc If you do not have ftp, you can still get the program by sending e-mail message to OSCPOST@osc.edy or OSCPOST@OHSTPY.BITENT containing lines: send chelpg/chelpgunix.f from chemistry send chelpg/chelpgcray.f from chemistry send chelpg/chelpgcray.doc from chemistry Jan Jan Labanowski jkl@ccl.net JKL@OHSTPY.BITNET From cman044@hermes.chpc.utexas.edu Wed Jun 5 23:38:46 1991 Date: Wed, 5 Jun 91 22:40:32 -0500 From: cman044@hermes.chpc.utexas.edu (Weev) To: chemistry@ccl.net, jkl@ccl.net Subject: Re: computer aided spectral interpretation Status: R I'm in the process of training a neural network to analyze IR spectra. Once I get some PDP programs converted over to THINK C 3.0, I'll be able to do this. I have done some work on this on an HP and found some interesting results concerning a good set-up and how to set up data entry. I wrote a paper on this for CS course called Neural Networks here at the University of Texas at Austing last Fall semester. If you're interested in more details, let me know. From my research on the topic, this would be the first neural net system for IR Analysis. Eva Sabrina Simmons -- cman044@hermes.chpc.utexas.edu