- Email: [email protected]
ASTMULD symposium, Ume», Sweden, 8–12 June 1987
n
Chemometrics and Intelligent Laboratory Systems
prior to expensive development projects. Mr. Porter discussed the problems of designing robot arms. Laboratory applications require very specific geometries and it was the speaker’s experience that inexpensive commercial robots do not always solve the highly specific tasks required in the laboratory, but that designing customised arms is expensive and takes expertise. Laboratory info~a~on movement systems Considerable interest was expressed in this session, chaired by Dr. Leiper of Glaxo, U.K. Five speakers highlighted the problems of the introduction of LIMS into their institution. One of the major discussion points was the relative merits of developing a customised system or purchasing a commercial “off-theshelf” LIMS. A great deal of planning is necessary prior to making a decision, and human factors such as training, the need for analysts to work around the clock and long term evolution must be taken into account. The majority of speakers had developed their own approach and found this cost effective in the long run: a major advantage is that maintenance and continued expansion can be performed “in-house”. The analysis ometrics
of mixtures -
m
chem-
Chemical sensors The importance of sensors, particularly in industrial environments where safety and plant control were critical, was stressed. The sale of these has substantially increased over the last decade, especially in Japan. Problems of designing sensors and
processing discussed.
the resultant
data were
Chemometrics for the analysis of spectra This session was organized by Dr. R.L. Erskine of B.P. Research Centre, U.K. The talks illustrated the wide variety of uses of such techniques. Knowledge engineering (a form of expert system) as applied to the interpretation of spectra was described. Artificial intelligence approaches are likely to be important complements to pattern recognition and other methods for the analysis and interpretation of spectroscopic data. Mixture analysis in mass spectrometry was illustrated, including methods for deterring significant numbers of factors. As yet chemometric techniques have not been widely applied to NMR data, but two recent applications were discussed. Maximum entropy is an approach, derived from info~ation theory and first applied to image processing, to optimise the information content in Fourier transform NMR spectroscopy. A recent example of pattern recognition in NMR was described. Finally work on acoustic emission signals, involving cluster analysis on the waveforms to determine origins of faults in materials, was illustrated.
Meeting Announcements
ASCEND Sy~~siu~, 8-12 June 1987 In June 1984 a small band of chemometricians braved the midges and admit sun to gather on top of the world for the first MULDAST (multivariate data analysis and statis-
132
This seminar was presented by Dr. B. Vandeginste of the University of Nijmegen, The Netherlands, and aimed to give an introduction to the fundamentals of multivariate calibration and factor analysis. The speaker discussed six possible mathematics techniques for multivariate analysis of mixtures, and stressed that a major task for the analyst is choice of methods. Three questions should be asked: “How much knowledge is available about the system?” (e.g. number of compounds, candidate compounds, spectra of candidate compounds, spectra of analytes, spectra of matrix compounds); “How many samples are available?” (normally classify procedures into those where only one is available and those for which a set of samples is available); “What are the expected problems?” (interference effects and matrix effects or a combination). Only then can the correct method be chosen. The speaker went on to illustrate various software packages. The talk highlighted the need to standardise on a few well documented packages.
Ume%, Sweden, tics) symposium. It was an exciting week full of insights and arguments and beer. In June 198’7 we plan to hoid the first ASTMULD (analysis of scien-
tific and technical multivariate data). The sym~sium will be held about 70 km north-west of Umel, at a former forestry school, now owned by the University of Ume%. We will have all sessions and meals at the school and we sleep in rooms with two or four beds and with a standard similar to that of a Gordon research conference.
Monitor w The symposium programme is planned to consist of a few talks, two to three each day, approximately 45 minutes long; these talks should be seen as introductions to vivid discussions. The organization committee will try to find a balance between
theory and application. There will be no proceedings from the symposium. Participation will be limited and is by invitation. Planned speakers are Hal MacFie, Bruce Kowalski, Harald Martens, Roger Phan Tan Luu, Jerome Fried-
First International LIMS Meeting, Pittsburgh, PA, 23-25 June 1987 This meeting is being organized by a volunteer committee chaired by Dr. Gerst A. Gibbon of the U.S. Department of Energy’s Pittsburgh Energy Technology Center. The meeting will discuss all facets of laboratory integrated management systems (LIMS) including design,
specification, construction or acquisition, installation, and evaluation, and will also offer laboratory managers and scientists considering the construction or purchase of a LIMS an excellent opportunity to meet with experienced users and a wide range of vendors.
Eighth International Conference on Computers in Chemical Research and Education, Beijing, China, 25-30 August 1987 This meeting (ICCCRE VIII) will discuss advances made since the last meeting (ICCCRE VII) held in Garmisch-Partenkirchen in 1985. The conference will be held under the auspices of the Chinese Academy of Sciences and the Chinese Chemical Society, in co-operation with the Chinese CODATA Committee and the China Association for Science and Technology. The programme has been arranged by an international scientific committee. The conference will emphasize the following eleven topics: advances in chemometrics; artificial intelligence/ expert systems; computer graphics in
chemistry; education of chemists; intelligent instrumentation, laboratory automation and robotics; molecular modelling; personal computers, scientific workstations and super-computers in chemistry; process simulation control and optimisation; structure property correlation and molecular design; structure representation and searching for genetic chemicals; data acquisition, evaluation, dissemination and retrieval systems. Most of these topics will be linked to fccussed discussion sessions lead by key-note speakers. In addition, there will be several plenary lectures. All contributed papers will be in the form of
man, Agnar Hoskuldsson, Paul Geladi, Svante Wold, Bill DUM, and Kim Esbensen. A conference report will appear in this journal. H.J.H. MacFIE
Papers are solicited from both analytical and clinical laboratories addressing all areas of general interest. Preference will be given to papers discussing actual experience in the acquisition and use of LIMS. Authors should send preliminary abstracts to Dr. Harmon Brown, FILM Program Chairman, Nelson Analytical, 10061 Bubb Road, Cupertino, CA 95014, U.S.A. All other inquiries should be addressed to: FILM, P.O. Box 18375, Pittsburgh, PA, 15236, U.S.A. m posters, to allow plenty of time for discussion. The proceedings will be published. For further details please write to Professor C.Z. Zheng, Shanghai Institute of Chemistry, 345 Lingling Road, Shanghai, China.
Reprints We can supply any article in Chemometrics and Intelligent Laboratory Systems at very reasonable rates (minimum order 100). Please apply for details to: Chemolab Editorial Office Elsevier Science. Publishers B.V. P.O. Box 330 1000 AH Amsterdam The Netherlands
133
Chemometrics and Intelligent Laboratory Systems
prior to expensive development projects. Mr. Porter discussed the problems of designing robot arms. Laboratory applications require very specific geometries and it was the speaker’s experience that inexpensive commercial robots do not always solve the highly specific tasks required in the laboratory, but that designing customised arms is expensive and takes expertise. Laboratory info~a~on movement systems Considerable interest was expressed in this session, chaired by Dr. Leiper of Glaxo, U.K. Five speakers highlighted the problems of the introduction of LIMS into their institution. One of the major discussion points was the relative merits of developing a customised system or purchasing a commercial “off-theshelf” LIMS. A great deal of planning is necessary prior to making a decision, and human factors such as training, the need for analysts to work around the clock and long term evolution must be taken into account. The majority of speakers had developed their own approach and found this cost effective in the long run: a major advantage is that maintenance and continued expansion can be performed “in-house”. The analysis ometrics
of mixtures -
m
chem-
Chemical sensors The importance of sensors, particularly in industrial environments where safety and plant control were critical, was stressed. The sale of these has substantially increased over the last decade, especially in Japan. Problems of designing sensors and
processing discussed.
the resultant
data were
Chemometrics for the analysis of spectra This session was organized by Dr. R.L. Erskine of B.P. Research Centre, U.K. The talks illustrated the wide variety of uses of such techniques. Knowledge engineering (a form of expert system) as applied to the interpretation of spectra was described. Artificial intelligence approaches are likely to be important complements to pattern recognition and other methods for the analysis and interpretation of spectroscopic data. Mixture analysis in mass spectrometry was illustrated, including methods for deterring significant numbers of factors. As yet chemometric techniques have not been widely applied to NMR data, but two recent applications were discussed. Maximum entropy is an approach, derived from info~ation theory and first applied to image processing, to optimise the information content in Fourier transform NMR spectroscopy. A recent example of pattern recognition in NMR was described. Finally work on acoustic emission signals, involving cluster analysis on the waveforms to determine origins of faults in materials, was illustrated.
Meeting Announcements
ASCEND Sy~~siu~, 8-12 June 1987 In June 1984 a small band of chemometricians braved the midges and admit sun to gather on top of the world for the first MULDAST (multivariate data analysis and statis-
132
This seminar was presented by Dr. B. Vandeginste of the University of Nijmegen, The Netherlands, and aimed to give an introduction to the fundamentals of multivariate calibration and factor analysis. The speaker discussed six possible mathematics techniques for multivariate analysis of mixtures, and stressed that a major task for the analyst is choice of methods. Three questions should be asked: “How much knowledge is available about the system?” (e.g. number of compounds, candidate compounds, spectra of candidate compounds, spectra of analytes, spectra of matrix compounds); “How many samples are available?” (normally classify procedures into those where only one is available and those for which a set of samples is available); “What are the expected problems?” (interference effects and matrix effects or a combination). Only then can the correct method be chosen. The speaker went on to illustrate various software packages. The talk highlighted the need to standardise on a few well documented packages.
Ume%, Sweden, tics) symposium. It was an exciting week full of insights and arguments and beer. In June 198’7 we plan to hoid the first ASTMULD (analysis of scien-
tific and technical multivariate data). The sym~sium will be held about 70 km north-west of Umel, at a former forestry school, now owned by the University of Ume%. We will have all sessions and meals at the school and we sleep in rooms with two or four beds and with a standard similar to that of a Gordon research conference.
Monitor w The symposium programme is planned to consist of a few talks, two to three each day, approximately 45 minutes long; these talks should be seen as introductions to vivid discussions. The organization committee will try to find a balance between
theory and application. There will be no proceedings from the symposium. Participation will be limited and is by invitation. Planned speakers are Hal MacFie, Bruce Kowalski, Harald Martens, Roger Phan Tan Luu, Jerome Fried-
First International LIMS Meeting, Pittsburgh, PA, 23-25 June 1987 This meeting is being organized by a volunteer committee chaired by Dr. Gerst A. Gibbon of the U.S. Department of Energy’s Pittsburgh Energy Technology Center. The meeting will discuss all facets of laboratory integrated management systems (LIMS) including design,
specification, construction or acquisition, installation, and evaluation, and will also offer laboratory managers and scientists considering the construction or purchase of a LIMS an excellent opportunity to meet with experienced users and a wide range of vendors.
Eighth International Conference on Computers in Chemical Research and Education, Beijing, China, 25-30 August 1987 This meeting (ICCCRE VIII) will discuss advances made since the last meeting (ICCCRE VII) held in Garmisch-Partenkirchen in 1985. The conference will be held under the auspices of the Chinese Academy of Sciences and the Chinese Chemical Society, in co-operation with the Chinese CODATA Committee and the China Association for Science and Technology. The programme has been arranged by an international scientific committee. The conference will emphasize the following eleven topics: advances in chemometrics; artificial intelligence/ expert systems; computer graphics in
chemistry; education of chemists; intelligent instrumentation, laboratory automation and robotics; molecular modelling; personal computers, scientific workstations and super-computers in chemistry; process simulation control and optimisation; structure property correlation and molecular design; structure representation and searching for genetic chemicals; data acquisition, evaluation, dissemination and retrieval systems. Most of these topics will be linked to fccussed discussion sessions lead by key-note speakers. In addition, there will be several plenary lectures. All contributed papers will be in the form of
man, Agnar Hoskuldsson, Paul Geladi, Svante Wold, Bill DUM, and Kim Esbensen. A conference report will appear in this journal. H.J.H. MacFIE
Papers are solicited from both analytical and clinical laboratories addressing all areas of general interest. Preference will be given to papers discussing actual experience in the acquisition and use of LIMS. Authors should send preliminary abstracts to Dr. Harmon Brown, FILM Program Chairman, Nelson Analytical, 10061 Bubb Road, Cupertino, CA 95014, U.S.A. All other inquiries should be addressed to: FILM, P.O. Box 18375, Pittsburgh, PA, 15236, U.S.A. m posters, to allow plenty of time for discussion. The proceedings will be published. For further details please write to Professor C.Z. Zheng, Shanghai Institute of Chemistry, 345 Lingling Road, Shanghai, China.
Reprints We can supply any article in Chemometrics and Intelligent Laboratory Systems at very reasonable rates (minimum order 100). Please apply for details to: Chemolab Editorial Office Elsevier Science. Publishers B.V. P.O. Box 330 1000 AH Amsterdam The Netherlands
133