- Email: [email protected]
New techniques and technologies for statistics
II Monitor
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chemist’s way of thinking and some of the most successful software has been developed by N. Allinger. Bonds are rotated and stretched until energy minima are reached. These are the most likely conformations and so give an idea of the shape of the molecule that has to fit into the active site of the enzyme. Quantum mechanics is an alternative and a fast-growing approach to QSAR. A great deal of public domain software has been distributed by the Quantum Chemistry Program Exchange in Indiana, USA. This method uses theoretical chemical calculations to predict properties of molecules. Shape is not the only reason why a drug can interact with the ac-
m
tive site of a protein: charge or electrostatic potential is also important. If the active site is positively charged then a negatively charged molecule will best combine with the active site. Obviously in many organic molecules charge is distributed unevenly over the surface of the compound and this is what is ‘seen’ by the active site. A third approach. is using statistical methods, such as partial least squares. Properties can be statistically correlated to structural features of compounds. Until fairly recently most workers used specialized statistical and chemomet~cs software such as SAS, GENSTAT and SIMCA, but more recent attempts have been
made to develop user-friendly software in~o~rating chemometrics approaches. Examples include MAMBAs, developed at Oxford, and CoMFA by Tripos Associates. With the increase in personal workstations and the realisation that general acceptance of chemometric methods in molecular modelling will come by concentrating efforts into making software, QSAR is likely to develop into one of the success stories of chemometrics. Reference 1 W.J. Dunn, III, Qusn~~tive structure activity relationships, Chenaometrics and Intelligent Laboratory Sptems, 6 (1989) 181-190.
Meeting Announcements
1991 Joint meeting
FACSSlPacif ic Conference
Anaheim, CA, USA, 6-11 October 1991 A combined meeting of the Federation of Analytical Chemistry and Spectroscopy Societies (FACSS) and the Pacific Conference on Chemistry and Spectroscopy will be held. FACSS is considered to be the premier annual technical analytical meeting. The Pacific Conference is a regional meeting of the American Chemical Society and the Society for Applied Spectroscopy. This joint meeting will provide a program of expanded technical cover-
age with an emphasis on emerging technologies in analytical, spectroscopic, chemical, and biochemical sciences. Among the various sessions will be one on Process Control, Computers and Chemometrics chaired by E. Deniz Yalvac of Dow Chemical USA. Workshops and shourt courses, conducted by leading scientists, will be offered in conjunction with this conference. Typical topics include ICPMS, GC-MS, LC-MS, Sample Preparation, Lasers in Analytical Chemistry and Chemometrics. For further information contact: FACSS, P.O. Box 278, Manhattan, KS 66502-~3, USA. Tel. 301-846-4797.
New Techniques and Technologies for Statistics Bonn, Germany, 24-26 February 1992 The purpose of the conference is to provide an overview of the impact of new techniques and technologies in statistics and more specifically in official statistics. The conference is being organized by the Statistical Offrce of the European Communities (EUROSTAT) and the Gesellschaft fur Mathematik und Datenverarbeitung mbH (GMD) in close collaboration with other international and national organizations.
204
Chemometricsand IntelligentLaboratorySystemsn
The objectives of the conference are to: share experiences in use of new techniques and technologies for statistics review what has been done so far in international scientific programmes like DOSES (Development of Statistical Expert Systems) and discuss new orientations identity public action which would facilitate the deveiopment and transfer of new technologies to official statistics provide a forum of discussion for decision makers in the field of statistics and R&D
The conference will cover the following thematic areas: - Artificial Intelligence ing Neural Networks)
(includ-
- Distributed Information tems (included ED11
Sys-
- Geographical Information Systems and Remote Sensing - Computer-assisted Graphical Techniques and Visualization - Innovations in Statistical Packages - New Computer Tools and Task Automation (automated coding, CD-ROM, etc.)
For further information contact: Mrs. Ch. Harms, GMD, Conference Office, New Techniques and Technologies for Statistics, P.O. Box 1240, 5205 Sankt Augustin 1, Germany.
ANATECH ‘92,3rd International Symposium on Analytical Techniques for Industrial Process Control Atlanta, GA, USA, 6-8 April 1992 Greater ‘productivity and efficiency along with increased attention to quality are the goals of industrial manufacturing plants. Understanding of process parameters and appropriate control will increase profitability, One critical means of developing the necessary understanding and criteria for control can be obtained by continuous process monitoring. Some of the techniques currently in use in production environments and contributing to process optimization and control are spectroscopy, chromatography, automated wet chemical analysis, advanced computing, etc, and new emerging techniques. Like its European predecessors, this first symposium of ANATECH in the USA will focus on the latest developments in process analytical chemistry for an interdisciplinary audience. Participants will be encouraged to take an active part in a conference environment which promotes the development of long-term interactions. Papers presented at the conference will be reviewed for publication in a special edition of Process Control and Quality. The deadline for abstracts is 1st November 1991. For further information con-
tact: ANATECH ‘92, Infoscience Services Inc., 3690 Dundee Road, Suite 313, Northbrook, IL 60962, USA. Tel. 708-291-9161.
International Education Conference on Industrial and Scientific Automation Montpellier,
France, 18-22 May 1992
The conference will provide an international platform to: - summarise advances in industrial measurement and control and computing - speculate on the technological evolution in the coming years - exchange views between industrial and academic managers and specialists from a wide range of disciplines - explore the technology transfer between industry and science, different sectors of industry, computers and instrumentation, and the international community (especially East and Western Europe) The Board will comprise: Jean Alain Videau, Ecole d’Ingknierie en Genie des Systimes Industriels, past president of ISA International France Section, La Rochelle, France; Erkki Karjalainen, Helsinki General Hospital, Helsinki, Finland; Ron Migliorini, Rosemount Limited, Chairman European Region Education Committee of ISA International, Bognor Regis, U.K.; Ton van Pruijssen, Moore Products Co. B.V.,
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chemist’s way of thinking and some of the most successful software has been developed by N. Allinger. Bonds are rotated and stretched until energy minima are reached. These are the most likely conformations and so give an idea of the shape of the molecule that has to fit into the active site of the enzyme. Quantum mechanics is an alternative and a fast-growing approach to QSAR. A great deal of public domain software has been distributed by the Quantum Chemistry Program Exchange in Indiana, USA. This method uses theoretical chemical calculations to predict properties of molecules. Shape is not the only reason why a drug can interact with the ac-
m
tive site of a protein: charge or electrostatic potential is also important. If the active site is positively charged then a negatively charged molecule will best combine with the active site. Obviously in many organic molecules charge is distributed unevenly over the surface of the compound and this is what is ‘seen’ by the active site. A third approach. is using statistical methods, such as partial least squares. Properties can be statistically correlated to structural features of compounds. Until fairly recently most workers used specialized statistical and chemomet~cs software such as SAS, GENSTAT and SIMCA, but more recent attempts have been
made to develop user-friendly software in~o~rating chemometrics approaches. Examples include MAMBAs, developed at Oxford, and CoMFA by Tripos Associates. With the increase in personal workstations and the realisation that general acceptance of chemometric methods in molecular modelling will come by concentrating efforts into making software, QSAR is likely to develop into one of the success stories of chemometrics. Reference 1 W.J. Dunn, III, Qusn~~tive structure activity relationships, Chenaometrics and Intelligent Laboratory Sptems, 6 (1989) 181-190.
Meeting Announcements
1991 Joint meeting
FACSSlPacif ic Conference
Anaheim, CA, USA, 6-11 October 1991 A combined meeting of the Federation of Analytical Chemistry and Spectroscopy Societies (FACSS) and the Pacific Conference on Chemistry and Spectroscopy will be held. FACSS is considered to be the premier annual technical analytical meeting. The Pacific Conference is a regional meeting of the American Chemical Society and the Society for Applied Spectroscopy. This joint meeting will provide a program of expanded technical cover-
age with an emphasis on emerging technologies in analytical, spectroscopic, chemical, and biochemical sciences. Among the various sessions will be one on Process Control, Computers and Chemometrics chaired by E. Deniz Yalvac of Dow Chemical USA. Workshops and shourt courses, conducted by leading scientists, will be offered in conjunction with this conference. Typical topics include ICPMS, GC-MS, LC-MS, Sample Preparation, Lasers in Analytical Chemistry and Chemometrics. For further information contact: FACSS, P.O. Box 278, Manhattan, KS 66502-~3, USA. Tel. 301-846-4797.
New Techniques and Technologies for Statistics Bonn, Germany, 24-26 February 1992 The purpose of the conference is to provide an overview of the impact of new techniques and technologies in statistics and more specifically in official statistics. The conference is being organized by the Statistical Offrce of the European Communities (EUROSTAT) and the Gesellschaft fur Mathematik und Datenverarbeitung mbH (GMD) in close collaboration with other international and national organizations.
204
Chemometricsand IntelligentLaboratorySystemsn
The objectives of the conference are to: share experiences in use of new techniques and technologies for statistics review what has been done so far in international scientific programmes like DOSES (Development of Statistical Expert Systems) and discuss new orientations identity public action which would facilitate the deveiopment and transfer of new technologies to official statistics provide a forum of discussion for decision makers in the field of statistics and R&D
The conference will cover the following thematic areas: - Artificial Intelligence ing Neural Networks)
(includ-
- Distributed Information tems (included ED11
Sys-
- Geographical Information Systems and Remote Sensing - Computer-assisted Graphical Techniques and Visualization - Innovations in Statistical Packages - New Computer Tools and Task Automation (automated coding, CD-ROM, etc.)
For further information contact: Mrs. Ch. Harms, GMD, Conference Office, New Techniques and Technologies for Statistics, P.O. Box 1240, 5205 Sankt Augustin 1, Germany.
ANATECH ‘92,3rd International Symposium on Analytical Techniques for Industrial Process Control Atlanta, GA, USA, 6-8 April 1992 Greater ‘productivity and efficiency along with increased attention to quality are the goals of industrial manufacturing plants. Understanding of process parameters and appropriate control will increase profitability, One critical means of developing the necessary understanding and criteria for control can be obtained by continuous process monitoring. Some of the techniques currently in use in production environments and contributing to process optimization and control are spectroscopy, chromatography, automated wet chemical analysis, advanced computing, etc, and new emerging techniques. Like its European predecessors, this first symposium of ANATECH in the USA will focus on the latest developments in process analytical chemistry for an interdisciplinary audience. Participants will be encouraged to take an active part in a conference environment which promotes the development of long-term interactions. Papers presented at the conference will be reviewed for publication in a special edition of Process Control and Quality. The deadline for abstracts is 1st November 1991. For further information con-
tact: ANATECH ‘92, Infoscience Services Inc., 3690 Dundee Road, Suite 313, Northbrook, IL 60962, USA. Tel. 708-291-9161.
International Education Conference on Industrial and Scientific Automation Montpellier,
France, 18-22 May 1992
The conference will provide an international platform to: - summarise advances in industrial measurement and control and computing - speculate on the technological evolution in the coming years - exchange views between industrial and academic managers and specialists from a wide range of disciplines - explore the technology transfer between industry and science, different sectors of industry, computers and instrumentation, and the international community (especially East and Western Europe) The Board will comprise: Jean Alain Videau, Ecole d’Ingknierie en Genie des Systimes Industriels, past president of ISA International France Section, La Rochelle, France; Erkki Karjalainen, Helsinki General Hospital, Helsinki, Finland; Ron Migliorini, Rosemount Limited, Chairman European Region Education Committee of ISA International, Bognor Regis, U.K.; Ton van Pruijssen, Moore Products Co. B.V.,