404
M. Forina . S. Lanteri . R. Todeschini
Fig. 21.18. Score plot on the
first two eigenvectors
1 1
1
2
44 2
~ II
2~
5
4
PCl
5
5
§
IV
5 !
5
4
5
0
III
Regression analysis produces a refined model with only five descriptors and a good
predictive ability, measured by a prediction error smaller than o.slogarithmic units
over a range of about 4 orders of magnitude.
21.4
Conclusions
The tools of Chemometrics help to plan experiments, to improve the analytical procedures and to extract useful information from large databases. Simple tools, such as
PCA, class-modelling techniques and biased regression techniques do not require a
lot of mathematical knowledge, and for several complex problems can represent the
only way to understand the studied system and to obtain models, perhaps with local
validity, but high predictive ability.
References
Carlsson R (1992) Design and optimization in organic synthesis. Elsevier, Amsterdam
CSTE/EEC (1994) EEC Water Quality Objectives for chemical dangerous to aquatic environments. Rev
Environ Contam ToxicoI137:1-91
Frank IE, Todeschini R (1994) The data analysis handbook. Elsevier, Amsterdam
Knudson EJ, Duewer DL, Christian GD (1977) Application of factor analysis to the study of rain chemistry in the Pudget Sound region. In: Kowalski BR (ed) Chemometrics: Theory and application.
American Chemical Society, Washington D C (ACS Symposium Series 52, pp 80-116)
Lanteri S (1992) Full validation procedures for feature selection in classification and regression problems. Chemometrics and Int Lab Systems 15:159-169
Lanteri S, Pala M, Armanino C, Stella A(1998) Models of urban, industrial and suburban atmospheric
pollution in Genoa. - IV Colloquium chimiometricum mediterraneum (Abstract book), Burgos
8-11 June 1998, p 104
Massart DL, Vandeginste BGM, Buydens LMC, De Jong S, Lewi PJ, Smeyers-Verbeke J (1998) Handbook of chemometrics and qualimetrics, Part A. Elsevier, Amsterdam
Meloun M, Militky J, Forina M (1992) Chemometrics for analytical chemistry, vol I: PC-aided statistical data analysis. Ellis Horwood, New York (Ellis Horwood Series in Analytical Chemistry)
Todeschini R, Vighi M, Finizio A, Gramatica P (1997) 3D-Modelling and Prediction by WHIM
descriptors, Part 8: Toxicity and Physico-chemical properties of environmental priority chemicals by 2D-TI and 3D-WHIM descriptors. SAR and QSAR Environmental Research 7:173-193
M. Forina . S. Lanteri . R. Todeschini
Fig. 21.18. Score plot on the
first two eigenvectors
1 1
1
2
44 2
~ II
2~
5
4
PCl
5
5
§
IV
5 !
5
4
5
0
III
Regression analysis produces a refined model with only five descriptors and a good
predictive ability, measured by a prediction error smaller than o.slogarithmic units
over a range of about 4 orders of magnitude.
21.4
Conclusions
The tools of Chemometrics help to plan experiments, to improve the analytical procedures and to extract useful information from large databases. Simple tools, such as
PCA, class-modelling techniques and biased regression techniques do not require a
lot of mathematical knowledge, and for several complex problems can represent the
only way to understand the studied system and to obtain models, perhaps with local
validity, but high predictive ability.
References
Carlsson R (1992) Design and optimization in organic synthesis. Elsevier, Amsterdam
CSTE/EEC (1994) EEC Water Quality Objectives for chemical dangerous to aquatic environments. Rev
Environ Contam ToxicoI137:1-91
Frank IE, Todeschini R (1994) The data analysis handbook. Elsevier, Amsterdam
Knudson EJ, Duewer DL, Christian GD (1977) Application of factor analysis to the study of rain chemistry in the Pudget Sound region. In: Kowalski BR (ed) Chemometrics: Theory and application.
American Chemical Society, Washington D C (ACS Symposium Series 52, pp 80-116)
Lanteri S (1992) Full validation procedures for feature selection in classification and regression problems. Chemometrics and Int Lab Systems 15:159-169
Lanteri S, Pala M, Armanino C, Stella A(1998) Models of urban, industrial and suburban atmospheric
pollution in Genoa. - IV Colloquium chimiometricum mediterraneum (Abstract book), Burgos
8-11 June 1998, p 104
Massart DL, Vandeginste BGM, Buydens LMC, De Jong S, Lewi PJ, Smeyers-Verbeke J (1998) Handbook of chemometrics and qualimetrics, Part A. Elsevier, Amsterdam
Meloun M, Militky J, Forina M (1992) Chemometrics for analytical chemistry, vol I: PC-aided statistical data analysis. Ellis Horwood, New York (Ellis Horwood Series in Analytical Chemistry)
Todeschini R, Vighi M, Finizio A, Gramatica P (1997) 3D-Modelling and Prediction by WHIM
descriptors, Part 8: Toxicity and Physico-chemical properties of environmental priority chemicals by 2D-TI and 3D-WHIM descriptors. SAR and QSAR Environmental Research 7:173-193