The
North American Chapter
of the
International Chemometrics Society
ICS
D.L. Massart, President
Free University of Brussels
Institute of Pharmacy
Laarbeeklaan 103
B-1090 Brussels, Belgium
W. Wegscheider, Secretary
Institute for Analyt-, Micro- & Radiochemistry
Graz University of Technology
Technikerstrasse 4
A-8010 Graz, Austria
Wegscheider@rech.tu-graz.ada.at
S.D. Brown, Course Accreditation
Departmentof Chemistry and Biochemistry
University of Delaware
Newark, DE 19716, USA
sdb@brahms.UDel.edu
B. Vandeginste, Chemometric Abstracts
Unilever Research Laboratory
PO Box 114
S130 AC Vlaardingen, The Netherlands
NAmICS
A.M. Harper, President
Chemometric/Biometric Branch, CRDEC
Attention: SMCCR-RSP-C
Aberdeen Proving Ground, Maryland 21010
AMHarper@crdec6.APGEA.Army.mil
D.B. Dahlberg, President-Elect
Department of Chemistry
Lebanon Valley College
Annville, PA 17003
Dahlberg@acad.LVC.edu
T.C. O’Haver, Secretary
Department of Chemistry and Biochemistry
University of maryland at College Park
College Park, Maryland 20742
to2@umail.Umd.edu
D.M. Schnur, Editor-In-Chief
Monsanto Company – U3E
800 N. Lindbergh Boulevard
St. Louis, Missouri 63167
P.D. Wentzell, Treasurer – Canada
Department of Chemistry
Dalhousie University
Halifax, Nova Scotia B3H 4J3
Wentzell@AC.DAL.ca
S.N. Deming, Treasurer – USA
Department of Chemistry
University of Houston
4800 Calhoun Road
Houston, Texas 77204-5641
Fax: 713-947.0604
Table Of Contents
Editor's Corner… Dora Schnur ................................................................................ 2
What's a nice little computational chemist like you doing hanging out
with a bunch of chemometricians?… Dora Schnur .................................................. 3
Dear Miss Prim… Clare Gerlach ............................................................................. 4
The Talking Barbie Saga… Dora Schnur ................................................................. 5
New book for computational chemistry ................................................................... 6
Computer-Assisted Molecular Modeling… J. Phillip Bowen .................................. 7
Book Topics Solicited .............................................................................................. 9
Chemometric Committee of Section on Physical and Engineering Sciences,
American Statistical Association… Margie Nemeth ................................................ 9
Awards ................................................................................................................... 10
Software notices ..................................................................................................... 10
Call for Papers........................................................................................................ 13
LISTSERV List Devoted to Chemistry Conferences ............................................. 14
Obituaries ............................................................................................................... 14
Application for Membership .................................................................................. 15
This Newsletter was made possible by the goodwill and support of Monsanto Agricultural
Group. All opinions expressed within this Newsletter are the responsibility of the
contributing individuals or the editor. Their supporting institutions bear none of the blame.
Yes, folks, this is not an hallucination - you really
are holding Newsletter #5, the first issue of the
newsletter of the North American Chapter of the
International Chemometrics Society since the 1992
elections. Why haven't you received it sooner? The
answer is simple - your humble editor needs to
receive articles, software reviews, book reviews,
meeting announcements, meeting summaries, letters,
columns, and other new items in order to have
something to print besides her own egotistical
ravings. Few verging on none have been
forthcoming despite threats of editorial violence.
So, some bits of information:
Don Dahlberg has graciously volunteered to take
charge of software reviews so contact him to
volunteer as a reviewer or suggest software for
which you need assessments:
Dahlberg@acad.LVC.edu
By popular request and editor's command, Letters
to Miss Prim will continue as a column. Send your
letters to Clare Gerlach or to the editor.
North American Chapter of the International Chemometrics Society
Newsletter #5 12/31/92
Page 2
A volunteer and/or conscript is desperately needed to take charge of tracking
meeting announcements and arranging for meeting summaries to be written for the
newsletter. Your editor only has time to attend a few computational and QSAR
meetings per year at most and never makes it to the major chemometrics
gatherings.
Another volunteer would be welcome to take charge of book reviews.
Volunteers for guest editorship are also welcome. Barry Wise has as Dave
Duewer put it been "foolish enough" to volunteer to take the April 1 issue. July
and October are still available to the lowest bidder.
Finally, let's not forget that efficient communication between chemometricians
is possible via the ICS-L LISTSERV. Tom O'Haver is the coordinator for this
email bulletin board which has been heavily underutilized, particularly in
comparison with its very successful cousin for computational chemists,
chemistry@osc.edu. The latter has proven to be a wonderful tool for exchanging
ideas, getting prompt responses for technical assistance and generally keeping in
contact with colleagues. See issue #4 for details on ICS-L LISTSERV.
If you wish to receive back issues of the NAmICS newsletters, they are
available upon request.
Send your contributions to:
or better still via internet:
Dr. Dora Schnur
Monsanto Agricultural Group
mailstop U3E
800 North Lindbergh Blvd.
St. Louis, MO 63167
dmschn@bblt.monsanto.com
EDITOR'S CORNER:
There are many areas of interest to the ICS that can and should be addressed in
the NAmICS newsletter. One critical area which I feel should be addressed is
undergraduate and graduate education. Many universities are re-evaluating their
chemistry curricula and considering the inclusion of chemometrics and
computational chemistry. Many of our academic members are involved in these
evaluations, and those of us in industry need to convey our experiences and
perceptions of what kinds of training are needed to give a young scientist the
technical and intellectual building blocks to grow, adapt, and contribute to a
rapidly changing professional world. Please send your comments and letters on
this subject to the editor by March 1, 1993.
North American Chapter of the International Chemometrics Society
Newsletter #5 12/31/92
Page 3
WHAT'S A NICE LITTLE COMPUTATIONAL CHEMIST LIKE YOU
DOING HANGING OUT WITH A BUNCH OF CHEMOMETRICIANS?
Dora Schnur
Not only do some of my colleagues, particularly synthetic chemists who refer
to me as a molecular modeler (Shudder!) ask this question; I do, too. The answer
lies perhaps in the reason I cringe when referred to as a modeler. That reason is
partially historical and connected with the fact that my graduate training was in
both synthetic organic chemistry and molecular mechanics force field
development sans computer graphics.
For several years, most of them before my time (at least professionally),
molecular modeling was to all appearances more molecular graphics than
computation. Models were really computerized Dreiding models that could be
overlapped and compared to make qualitative predictions - the sort of thing many
a synthetic chemist might CLAIM to do almost as well in his or her head.
Molecular modelers were very likely to be synthetic chemists who decided that
computer graphics was more fun than bench chemistry. Thorough training in
either molecular mechanics force fields(and parameter development for them),
quantum mechanics, dynamics or even protein biochemistry was not necessarily
part of their backgrounds. Meanwhile, those who had the “hard core” training in
computational chemistry weren't using much in the way of graphics and were
regarded as too theoretical to be useful. And then a few buildings away…, there
were the traditional QSAR specialists doing their fancy statistics that obviously
had no connection whatsoever with modeling or computational chemistry or
synthetic projects until lead development was all done anyway.
What a dreadful state of affairs! Fortunately, the past five years have seen a
great deal of interfacing of computational codes to graphical front ends making the
former more accessible and the latter more than just pretty picture generators. In
addition to the advances in cpu power and computer graphics that made this
possible, an industry management fad also helped: the multidisciplinary team. All
of a sudden, methods such as Comparative Molecular Field Analysis(CoMFA,
Tripos Associates) can be used to calculate steric and electrostatic properties of
whole molecules as functions of their 3D conformation. The program containing
this tool is implemented with the statistical and graphical tools necessary to
predict biological activity before a molecule is synthesized or tested. Meanwhile
the computational chemists, statisticians, biologists and chemists have an official
mandate to talk to one another.
North American Chapter of the International Chemometrics Society
Newsletter #5 12/31/92
Page 4
Having a mandate to talk to one's colleagues in other disciplines to advance a
project is not synonymous with understanding them. As a computational chemist
who specialized in molecular mechanics force fields, I have the training in organic
chemistry as well to communicate with synthetic chemists,, but never along the
way did I realize that statistics would be an important omission in my education. I
have been fortunate to have such excellent mentors as Dave Duewer and Margie
Nemeth in this area. Experimental design was a phrase I first heard about three
years ago from a synthetic chemist named Larry Brannigan who advocated its use
in lead development - that it can be used for more than optimizing synthetic
processes is a novel concept to many who think they know what the phrase means.
At any rate both these tools have, along with force fields, semi-empirical quantum
calculations, ab initio calculations, pharmacophore development, etc. become the
tools of my trade - that of a computational chemist who develops mathematical
and graphical models to predict the biological activity of small molecules in order
to efficiently design and develop agrochemicals. Am I a chemometrician? It
seems to me that I'm learning to be one.
DEAR MISS PRIM… Clare Gerlach
The following letter was forwarded to Miss Prim:
Dear Editor:
I noticed in the last newsletter that there are an alarming number of Barry's
involved in chemometrics. Please explain.
Clare Gerlach
Gentle Reader:
Not to worry. There is really only one Barry - Barry M. Cocktail. He has
assumed three identities, Barry Wise, Barry Lavine, and Barry Wythoff because he
is schizophrenic. He is collecting a large database under the barryious personae
and will eventually publish a trigraph on multibarryate analysis. His other angle
is an environmental one: he's trying to make Barry commoner.
Editor's note: Multiple identities among chemometricians are apparently not unusual. Clare
Gerlach bears the same relationship to Miss Prim that Clark Kent bore to the recently deceased
Superman. Miss Prim, however is alive, well and eagerly awaiting your epistles.
North American Chapter of the International Chemometrics Society
Newsletter #5 12/31/92
Page 5
THE TALKING BARBIE SAGA… Dora Schnur
As many of you are probably aware, Mattel has marketed a new version of that
old favorite (or so Madison Avenue convinced us), the Barbie doll. Only, this one
has talks - four randomly selected phrases. (Wow, what a conversationalist!)
Unfortunately, one of the possible selections that some dolls will have is “Math is
hard.” As anyone who reads the chemistry@osc email bulletin board can testify, a
lot of bandwidth has been spent lamenting the anti-science socialization this will
inflict on impressionable young female minds. I suspect that a point is being
missed somewhere. Back about twenty or twenty-five years ago when I was an
impressionable young female, my response to the belief that science and math
were difficult, was to put them on the top of my list of subjects worth learning.
Classifying an activity or subject as hard translated, for me, into challenge,
adventure and a chance for the pleasure of accomplishment. I am not talking
about competitiveness, either, but rather overcoming one's perceived limitations –
‘I can't or don't know how to do this’. I grew up in a home where intellectual
curiosity and achievement were both valued and accepted as normal behavior.
The problem with our socialization of females (and males) is that ‘difficult’ has
been translated into ‘not worth attempting’ for most women and meriting warlike
competitiveness for many men. Both males and females need a culture that
emphasizes the value and joy of intellectual challenge. If math were universally
perceived as easy, it would not be nearly as much fun. The child's response to
‘math is hard’ is the critical issue, not the phrase itself. Our culture tends to teach
its children, regardless of gender, to seek the path of least resistance rather than
that route that requires even the smallest extra effort. Scientists are, in a sense,
cultural rebels - we respond to challenge by reaching out with curiosity, a deepseated need to understand, determination and discipline. We deviate from the
accepted norm of intellectual apathy. There is an advantage to this difference that
we tend to neglect, however. Lazy though our society is, it also idolizes its rebels
- because rebellion (provided someone else pays the price) is exciting.
Unfortunately, the recent popular image of scientists tends toward a weird mixture
of raving insanity and boring pedantry. The perception of scientist as adventurer
has disappeared (except perhaps in the Indiana Jones movies). For science to be
viewed as boring is far more dangerous than for it to be viewed as difficult. The
phrase we need fear is not ‘math is hard’ but ‘math is dull’.
Returning to the land of the mundane, however, one does wonder what Mattel
would come up with as appropriate phrases for a talking Ken doll. Perhaps we
should have a contest. First prize: one year free membership in NAmICS; second
prize: guest editorship of the newsletter.
North American Chapter of the International Chemometrics Society
Newsletter #5 12/31/92
Page 6
NEW BOOK FOR COMPUTATIONAL CHEMISTRY
from Don Boyd’s posting on chemistry@osc.edu
REVIEWS IN COMPUTATIONAL CHEMISTRY is a book series that brings
together renowned experts to give accounts of research in the many facets of
computer-aided chemistry, such as molecular modeling, computer-assisted
molecular design (CAMD), quantum chemistry, molecular mechanics and
dynamics, and quantitative structure-activity relationships (QSAR). Many
chapters in the series are written as tutorials for beginners. The authors provide
necessary background and theory, strategies for implementing the methods, pitfalls
to avoid, applications, and references. The topics are covered in a thorough,
timely fashion to be of interest to both practitioner and student. Included in each
volume is a continually updated, comprehensive compendium of software. Listed
are hundreds of programs, services, suppliers, and other helpful information.
Quite often, the answers to questions posted on the OSC bulletin board can be
found in these compendia.
The chapters in Volume 3 of REVIEWS IN COMPUTAUDNAL CHEMISTRY
are: “Optimization Methods in Computational Chemistry” by Tamar Schlick (New
York University), “Predicting Three-Dimensional Structures of Oligopeptides” by
Harold A. Scheraga (Cornell University), “Molecular Modeling Using NMR Data”
by Andrew E. Torda and Wilfred F. van Gunsteren (ETH-Zentrum, Zurich), and
“Computer-Assisted Methods in the Evaluation of Chemical Toxicity” by David
F.V. Lewis (University of Surrey). Co-editors of the series are K.B. Lipkowitz
(IUPUI) and Donald B. Boyd (Lilly Research Laboratories, Indianapolis).
In the U.S., Volume 3 (271 pp, ISBN 1-56081-619-8, 1992) can be obtained
from VCH Publishers, Inc., 303 NW 12th Ave., Deerfield Beach, FL 33442, tollfree tel. 1-800-367-8249, fax 1-800-367-8247, or tel. 305-428-5566, fax
305-428-8201. In Germany, contact VCH Verlagsgesellschaft mbH, PO Box 10
11 61, D-6940, Weinheim. In the UK, contact VCH Publishers, 8 Wellington
Court, Cambridge, CB1 1HZ. Price $75. A discount of at least 15% will be
applied to all volumes obtained under a standing order for the series. Thus,
Volume 3 is $60 with a standing order. Volumes 4 and 5 are in preparation.
North American Chapter of the International Chemometrics Society
Newsletter #5 12/31/92
Page 7
COMPUTER-ASSISTED MOLECULAR MODELING
J. Phillip Bowen
Computational Center for Molecular Structure and Design
Department of Chemistry
University of Georgia
Athens, Georgia 30602
Computational chemistry combined with computer graphics provides powerful
tools for understanding molecular structure and associated properties. In fact,
computer-assisted methods have become firmly established as standard
approaches for modem scientific investigation. Drug discovery is perhaps one of
the first and most visible disciplines where molecular modeling has been useful
and widely accepted. It is now more easily possible to correlate quantitatively the
structural parameters to observable properties. Through the use of powerful
computer graphics workstations and sophisticated software, the molecular design
process has spread to many other areas including agricultural, polymer, and
biotechnology fields. Most pharmaceutical and biomedical researchers have
embraced the combined use of theoretical and experimental techniques to spark a
synergism that will reduce the number of compounds that need to be synthesized
and tested. Even a small reduction in the experimental labor means dramatic
savings in finances, time, and manpower.
The idea that computational methods will completely replace experimental
endeavors is ridiculous. The ultimate goal of computational research is to predict
structure-property relationships with a high level of certainty and to avoid
needless laboratory work. Experimentalists, on the other hand, who feel that
theoretical methods are absolutely useless are suffering from a similar illusion.
Most scientists who express either radical view are either greatly mistaken or are
overstating their cases to make some point. Again, it is the judicious combination
of the two that works best.
The need for molecular modeling education has intensified over recent years.
Universities need to develop permanent course offerings to help educate the new
generation of scientists, while workshops and short courses serve as the forum for
bringing practicing researchers up to speed on these new methods. Unfortunately,
workshop approaches can only provide a small amount of the vast material that
one must master. I have been involved in molecular modeling education since the
mid
North American Chapter of the International Chemometrics Society
Newsletter #5 12/31/92
Page 8
eighties with undergraduates, graduates, and continuing education programs.
Through the auspices of the Continuing Education Division of the American
Chemical Society, we have been offering a highly popular introductory course
concerning the methods and techniques of molecular modeling. The four-day
short course combines theory, practical tips on how to carry out calculations, and,
most importantly, how to interpret computer results, as well as the essential
“hands-on” experience. Through the support of Silicon Graphics and IBM, we
have an abundant supply of workstations. However, in only four days we can only
barely scratch the surface. The goal of this short course is to provide a mechanism
to understand and begin to use computational techniques. No one should expect at
the end of only a few days in a short course environment to be an expert in this
area. This is tantamount to taking a weekend workshop on synthetic methods and,
at its conclusion with little or no previous experience, emerge as a bona fide expert
in synthetic organic chemistry.
The good news, nevertheless, is that more and more emphasis is being placed
by software companies on developing “user-friendly” programs. This has the
attraction of reducing the threshold time to gain familiarity with the use of various
computer codes. It is now easier than ever before to familiarize oneself with
molecular modeling. A major drawback, however, concerns the danger that
“blackbox” software can bring. Without adequate training, it is easy to disappoint
oneself and may be even dangerous to the unwary investigator.
One serious problem that should concern all scientists, particularly
computational chemists, is the way some computer codes find their way into the
market and the hands of researchers. It is surprising that many software
companies settle for visually beautiful images (no doubt a necessity) that are
generated from faulty and very inaccurate computational methods.
In summary, computer-assisted molecular modeling has now become
established as one of the newest branches of science. It behooves every
investigator whether they are involved in pharmaceutical, agricultural, polymer, or
related disciplines to familiarize themselves with the potential power these
methods have to offer. But realistic expectations should be recognized. Just as
every elegant synthetic scheme written on paper does not work out in the
laboratory, not every computational experiment will be verified in the laboratory.
After all, in the final analysis, the research tools are only useful to scientists that
use them wisely.
North American Chapter of the International Chemometrics Society
Newsletter #5 12/31/92
Page 9
BOOK TOPICS SOLICITED:
John Wiley & Sons has initiated a new book series on laboratory automation.
They are actively soliciting proposals from both authors and editors. The series
scope is broad and could likely include contributions in a wide variety of topics
ranging from the general use of the computer in the laboratory to very specific
topics. Each proposal is peer reviewed. Wiley is able to offer competitive royalty
agreements. If interested contact the series editor: W. Jeffrey Hurst, PhD, PO Box
101, Hershey, PA 17033; phone: (717)534-5145, FAX: (717)964-3892
CHEMOMETRIC COMMITTEE OF SECTION ON PHYSICAL AND
ENGINEERING SCIENCES, AMERICAN STATISTICAL
ASSOCIATION… Margaret A. Nemeth, Chair
The 1992 Statistics in Chemistry award was given to a team from Dupont.
James Minor, a statistician, Michael Mocella, a chemist, and Aaron Owens, a
physicist were recognized for their work on integrating experimental design and
statistical data analysis principles with neural network analysis methods.
The 1993 Statistics in Chemistry award still lacks funding. Please, we need
your support for this award. (The 1991 award was funded by Monsanto and the
1992 award was funded by Dow, USA.) Next year’s award will be for the best
published (in a referred journal) collaborative effort between a statistician(s) and
chemist(s).
The chemometrics invited session at the Fall Technical Conference was an
enjoyable and stimulating session. The two speakers, Lloyd Currie, NIST, “On the
Synergism Between Statistics and Chemistry” and Paul Gemperline, East Carolina
University, “Pattern Recognition Analysis of Near Infrared Spectra” were
excellent. Rick Lewis, Monsanto, substituting for Margie Nemeth, chaired the
session and also did an excellent job.
Please send any chemometric news items which you would like to see included
in the ASA Section on Physical and Engineering Sciences Newsletter to me at
Monsanto Co., T2A, 800 N. Lindbergh Blvd., St. Louis, MO 63167, or (FAX)
314-694-1621 or e-mail MANEME@CCMAIL.MONSANTO.COM.
North American Chapter of the International Chemometrics Society
Newsletter #5 12/31/92
Page 10
AWARDS
Dr. Lutgarde Buydens of the Catholic University of Nijmegen was presented with
the first ELSEVIER CHEMOMETRICS AWARD during the Fifth International
Conference on Chemometrics in Analytical Chemistry held in Montreal, Quebec,
Canada, July 14-17, 1992. Dr. Buydens has made contributions to the field in the
areas of expert systems applications, pattern recognition and structure-activity
relationships.
The Elsevier Award has been established by Elsevier Science Publishers to
stimulate the careers of younger scientists who have achieved noteworthy
accomplishments in Chemometrics. It consists of a scroll and a $2000
honorarium.
SOFTWARE NOTICES:
CoMFA Initiative Work from Tripos Associates… Dave Patterson
The QSAR module of Sybyl molecular modeling package includes PLS, factor
analysis, hierarchical clustering, and will soon include SIMCA. Emphasis is on
graphical and statistical exploration of data tables, from the chemistry viewpoint.
A unique aspect is Comparative Molecular Field Analysis, or CoMFA, which uses
steric and electrostatic fields surrounding molecules as descriptors. The CoMFA
method, when used with crossvalidation, has proven to be a powerful tool for
deriving three dimensional quantitative structure-activity relationships in drug
design and related areas.
Since the method was developed by Richard Cramer of Tripos Associates,
Tripos has organized a research effort which is funded by commercial users of
CoMFA. The first results have included a set of useful utilities which, for
example, maintain a convenient record of all exploratory analyses and which
graphically indicate in molecular displays where predictions of biological activity
for new compounds involve some extrapolation beyond the training set’s range in
steric or electrostatic properties. An objective measure for identifying outliers in
latent variable space is also included.
The other initial project focused on means to refine the field descriptors. Using
either modeling power or discriminant power (usually the latter) from the
customary fields, the portions of the energy fields which carry the most relevant
information are selected, to yield new fields which measure the descriptors more
North American Chapter of the International Chemometrics Society
Newsletter #5 12/31/92
Page 11
precisely in the selected regions around the molecules. This new refinement
method has given indications of being appropriate for cases where the customary
approach yields crossvalidated R2 values that are only marginally useful - in this
case the signal is present but is partially obscured by irrelevant descriptors, and the
refinement approach can often sharpen the signal to provide better models.
The risk of chance correlation in crossvalidation both before and after the region
refinement is being assessed. First results on randomized data sets suggest that the
risk of finding a strong crossvalidated model in a random data set is well below
1% for tables of normal size.
Experimental Design Software
The following experimental design modules were developed by Prof. Stan
Deming and are available for 256K IBM PC/XT/AT and true compatibles:
Experimental Design (expert system to help choose what type design to use)
Simplex-V (sequential simplex optimization)
Screen (fractional-factorial and Plackett-Burman designs for variable
screening)
C-Comp (central composite designs for 2- and 3-factor response surfaces)
Box-B (Box-Behnken designs for 3- and 4-factor response surfaces)
Factorial-Design (full factorial designs for 2-, 3-, and 4-factor response
surfaces)
LSQR (matrix least-square regression)
Mixture-Design (mixture designs for 3- and 4-factor systems)
As of late 1991, each module cost approximately $300 US. For more information,
please contact: Statistical Programs
9941 Rowlett, Suite 6
Houston, TX 77075 USA
Phone: 713-947-1551
PLS_Toolbox Version 1.3 now available… Barry Wise
I have recently updated the PLS_Toolbox and it is now available, Version 1.3
includes several new functions and many improvements. I have recently added
PLS with spline-inner relations (SPL_PLS) and a piece-wise direct standardization
North American Chapter of the International Chemometrics Society
Newsletter #5 12/31/92
Page 12
(PDS) routine for transferring calibration between spectrometers and other
multivariate instruments. Less recently, a Locally Weighted Regression (LWR)
and ridge regression routines were added. A number of improvements have been
made in existing routines and demos. A great deal of attention has been paid to
making the PLS_Toolbox work more smoothly on DOS machines. I also realized
recently that the PLS_Toolbox had been inadvertently “optimized” for working
with tall skinny matrices (typical of those seen in dynamic model identification)
rather than short fat matrices (typical of spectroscopy). Many of the routines have
been modified to change the way matrix decomposition proceeds depending upon
the “shape” of the matrix. The result is that many of the routines, including PCA,
PCR and Continuum Regression, are now much faster for work with problems in
spectroscopy.
I will make the PLS_Toolbox version 1.3 available through the North American
Chapter of the International Chemometrics Society (NAmICS) in the
Mac/Sci/Tech libraries of ra.nrl.navy.mil in the near future. If you would like to
obtain a copy directly from me (along with a cosmetically appealing copy of the
manual), you have two options. The first is to send me copies of any papers you
have published recently using chemometric techniques. I will reply with copies of
my recent papers and a copy of the PLS_Toolbox. If you don't want to send
papers, you can send $20 to the address below and I’ll get it right out to you. (It
cost me about $10 a copy to reproduce and I'm trying to get enough money to
upgrade my home computer memory!) Also, please let me know if there are any
techniques which you think might be included in future releases. I’m always
looking for more routines. Send money to: Barry M. Wise, 1415 Wright Ave,
Richland, WA 99352. Send papers to: Dr. Barry M. Wise, Molecular Science
Research Center K2-12, Battelle Pacific Northwest Laboratories, Richland, WA
99352
QSAR/QSPR Package available for PC'S
Drs. E.V. Gordeev and A.R. Katritzky at the University of Florida in
Gainesville have developed a QSAR/QSPR package entitled GROUND/
GROUNDSTAT, which is simple to use and runs on PC, VAX and IBM RISC
machines. The package includes two major programs named GROUND and
GROUNDSTAT plus several optional auxiliary modules. GROUND calculates
300 assorted molecular descriptors including topological, electronic, geometrical
and combined types. These descriptors were derived from literature published
between 1947 and 1991 and the program will be annually updated to reflect recent
publications.
North American Chapter of the International Chemometrics Society
Newsletter #5 12/31/92
Page 13
GROUNDSTAT performs multiple linear regressions with various options.
Input for the package may be prepared using any molecular editor that uses the
MDL Molfile format. Optional modules include PREDICT, a program for more
detailed statistical analysis and graphical visualization of the regression study,
MOLGEO, a rapid two-D to three-D converter / minimizer for optimized
molecular structures, and the molecular editor, GRAPHIN. A detailed hardcopy
manual is supplied with the executable. FORTRAN source is also available. For
further details, please contact the authors.
CHEMOMETRICIAN WANTED:
Suzanne Schönkopf of CAMO /AS is “trying to find a person or company that
would be interested in cooperating with us for some representation of stand-alone
Unscrambler in the US. I am searching for a chemometrician with a commercial
attitude.” CAMO publishes and distributes the Unscrambler II calibration
program. If you are interested, contact Schönkopf at CAMO /AS, Jarleveien 4,
N-7041 Trondheim, Norway. Phone: (477)514966, Fax: (477)514257.
CALL FOR PAPERS
from chemistry@osc.edu (George R. Famini, U.S. Amy Chemical RD&E Center)
I have been asked to chair a symposium on different aspects of quantitative
structure activity relationships at the Fall 1993 (Chicago) American Chemical
Society Meeting. Abstracts will not be due until February or March, but I thought
I'd give everyone plenty of time to think about it. Don't worry, I’ll remind you
again in November/December. The symposium will be titled "QSAR/LFER/LSER
Methodologies" and will deal with new methodologies, parametersets, etc.) being
employed in linear free energy relationships and QSAR.
The symposium is being sponsored by CONP. CINF has expressed interest in
cosponsoring, and I expect MEDI to cosponsor as well. I realize this could create
some problems because the QSAR Gordon Conference is in the summer of 1993
as well; however, I think there will still be sufficient interest to support this
symposium also. I am expecting to be allowed 1 1/2 days for oral presentations
and an afternoon poster session.
If anyone is interested, I would be pleased to add you to the list of interested
persons. I can be reached by email: grfamini@crdec.apgea.army.mil by phone at
(410) 671-2670, or fax at (410) 671-1912. I have already heard from 4 persons
who have agreed to participate (tentatively, of course).
North American Chapter of the International Chemometrics Society
Newsletter #5 12/31/92
Page 14
LISTSERV List Devoted to Chemistry Conferences
CHEMCONF (CHEMistry CONFerence) is a new LISTSERV devoted to the
operation of on-line computer conferences in any area of academic chemistry
research and education. Specific conferences on particular topics will be
conducted from time to time; dates and topics will be announced via sci.chem
newsgroup, other chemistry-related mail lists, and in the chemistry print journals.
This list is intended to serve as the main mechanism for the distribution of the text
of papers invited by or submitted to the conference and for the discussion of those
papers among participants and authors. Members of the chemistry research and
education community who wish to propose topics for future conferences should
contact T.C. O’Haver, Department of Chemistry and Biochemistry, University of
Maryland, College Park, MD 20742 (to2@umail.umd.edu).
The first conference to be held on CHEMCONF is scheduled for June 14 to
August 20, 1993, on the topic “Applications of Technology in Teaching
Chemistry”, covering the use of computers, video, audio, films and other
technologies in the teaching of chemistry at the secondary, college, and graduate
level. This conference is sponsored by the ACS Division of Chemical Education’s
Committee on Computers in Chemical Education. Interested persons may register
for this conference any time between Oct. 1, 1992, and Feb 1, 1993, by sending
the message SUBSCRIBE CHEMCONF <your name> by e-mail to
listserv@umdd.umd.edu. Further instruction will be sent by return e-mail.
OBITUARY
Dr. Lockhart Burgess “Buck” Rogers, 74, passed away on March 31, in Athens,
Georgia. He is survived by his wife, a son, a daughter, and four grandchildren. A
pioneer in several areas of research including electrochemistry, fluorescence
spectrometry, and separations, he held faculty positions at Stanford, MIT, Purdue,
and the University of Georgia. In the 1940's, he was a group leader for the Oak
Ridge National Laboratories. He retired as Emeritus Professor, University of
Georgia in 1986 but continued as consultant for the E.I. du Pont Company. A
native of Manchester, Connecticut, he earned a Bachelor's Degree in 1939 from
Wesleyan University and a Ph.D. from Princeton University in 1942. In 1941, he
won the National Broad Jump Championship in Madison Square Garden.
Memorial contributions may be made to the L.B. Rogers Fellowship, Chemistry
Department, University of Georgia, Athens, Georgia, 30602.
NAmICS Newsletter # 5
Editor: Dora Schnur
Editor-in-Chief: Dora Schnur
This is a “true” scanned-in copy (with minor typographic edits) of the as-mailed Newsletter.
The original “Page 15” was the “NAmICS Application form”.
David L. Duewer, 22-Jan-2001