By Bruce R. Kowalski (Eds.)
content material: Advances within the software of optimization method in chemistry / Stanley N. Deming and Stephen L. Morgan --
ARTHUR and experimental info research: the heuristic use of a polyalgorithm / A.M. Harper, D.L. Duewer, B.R. Kowalski, and James L. Fasching --
summary issue research : a conception of mistakes and its program to analytical chemistry / Edmund R. Malinowski --
the original position of target-transformation issue research within the chemometric revolution / Darryl G. Howery --
software of issue research to the research of rain chemistry within the puget sound sector / Eric J. Knudson, David L. Duewer, Gary D. Christian, and Timothy V. Larson --
research of the electron spin resonance of spin labels utilizing chemometric tools / James R. Koskinen and Bruce R. Kowalski --
computerized elucidation of response mechanisms in stirred-pool controlled-potential chronocoulometry / Louis Meites and George A. Shia --
Examples of the appliance of nonlinear regression research to chemical information / Y.C. Martin and J.J. Hackbarth --
a working laptop or computer approach for structure-activity reports utilizing chemical constitution info dealing with and development reputation strategies / A.J. Stuper, W.E. Brugger, and %. Jurs --
Enthalpy-entropy repayment : an instance of the misuse of least squares and correlation research / R.R. Krug, W.G. Hunter, and R.A. Grieger-Block --
the way to stay away from mendacity with records / Allan E. Ames and Geza Szonyi --
SIMCA : a mode for studying chemical information by way of similarity and analogy / Svante Wold and Michael Sjöström.
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Extra info for Chemometrics: Theory and Application
The Calcomp and T e k t r o n i c s p l o t r o u t i n e s are designed to run on the CDC. The p r i n t e r / p l o t t e r r o u t i n e VARVAR i s machine independent. Any data f i l e can be l i s t e d o r punched a t any p o i n t i n a run by a c a l l t o UTILIT. NEW i n i t i a l i z e s the program. System f i l e s are rewound and a l l except one a r e i n i t i a l i z e d by w r i t i n g a one r e c o r d header a t the beginning o f the f i l e . S e v e r a l f i x e d common parameters can be redefined with a c a l l to t h i s routine ENDIT terminates the program occur by a user c a l l o r by the encounter o f a r e c o g n i z a b l e e r r o r condition during a run.
1 \ X =1 ? 1 Figure 6. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1977. 27 CHEMOMETRICS: THEORY AND APPLICATION 28 4< 1 4 * 4 4 4 ' 5 7 3 i_3a X = 5 Bfl Figure 7. Fisher weighted features 44 3 4 *44 4 4 3 *< 4 3 A 3 3 3 1 5 5 3 3 T3 M s % 5 1 ZR 2 6 6 ο II >- 2 ? Χ = 3 Bfl Figure 8. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1977. 2. HARPER ET AL. ARTHUR and Experimental Data Analysis 29 Figure 9. First two features selected from addition of feature ratios to original data and was shown i n Table 3 t o have very low u t i l i t y f o r category s e p a r a t i o n .
2. HARPER ET AL. ARTHUR and Experimental Data Analysis ιΤ Π Ba Κ Zr Rb Ti Ca Sr Fe Μη Y Figure 5. 4 V 4 e 4 4 2 6 2 5 l 5 2 1 «2 2 2 1 S *! 1 \ X =1 ? 1 Figure 6. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1977. 27 CHEMOMETRICS: THEORY AND APPLICATION 28 4< 1 4 * 4 4 4 ' 5 7 3 i_3a X = 5 Bfl Figure 7. Fisher weighted features 44 3 4 *44 4 4 3 *< 4 3 A 3 3 3 1 5 5 3 3 T3 M s % 5 1 ZR 2 6 6 ο II >- 2 ? Χ = 3 Bfl Figure 8. ; ACS Symposium Series; American Chemical Society: Washington, DC, 1977.