Chemometrics and Intelligent Laboratory Systems Vol. 44, Nos. 1,2

Special Issue: A Collection of Papers Presented at the Fifth Scandinavian Symposium on Chemometrics, Lahti, Finland, 17-21 August 1997, edited by Pentti Minkkinen

CONTENTS

Editorial
1
Invited papers
 
Chemometrics , present and future success
S. Wold and M. Sjostrom (Umea, Sweden).
3
The Heisenberg modelling procedure and application to nonlinear modelling
A. Hoskuldsson (Lyngby, Denmark)
15
Chemometrics in food sciencea demonstration of the feasibility of a highly exploratory, inductive evaluation strategy of fundamental scientific significance
L.Munck, L.Norgaard,S.B.Engelsen,R.Bro and C.A.Andersson(Frederiksberg, Denmark) .
31
Acoustic chemometricsfrom noise to information
K.H. Esbensen, M. Halstensen, T. Tonnesen Lied, A. Saudland, J. Svalestuen, S. De Silva and B. Hope (Porsgrunn, Norway)
61
Combining soft and hard modelling in chemical kinetic models
H. Haario (Helsinki, Finland) and V.-M. Taavitsainen (Vantaa, Finland)
77
Contributed papers
 
Validation and verification of regression in small data sets
U. Martens (Trondheim, Norway), Lyngby, (Denmark) and P. Dardenne (Libramont, Belgium)
99
Review of partial least squares regression prediction error in Unscrambler
M. Hoy, K. Steen and H. Martens (Trondheim, Norway)
123
Dynamic system multivariate calibration
R.Ergon (Porsgrunn, Norway)
135
Importance of the first design matrix in experimental simplex optimization
S Oberg (Karlskrona, Sweden)
147
A novel method for examination of the variable contribution to computational neural network models
L.I. Nord (Uppsala, Sweden) and S.P.Jacobsson(Sodertalje, Sweden) .
153
Data augmentation: an alternative approach to the analysis of spectroscopic data
A.K.Conlin, E.B. Martin and A.J. Morris (Newcastle upon Tyne, UK)
161
Orthogonal signal correction of near-infrared spectra
S.Wold, H.Antti(Umea, Sweden), F.Lindgren (Lund, Sweden) and J.Ohman(Umea, Sweden)
175
Application of chemometric techniques to the study of ab initio rotational constants of linear molecules
J.B.P. Da Silva, B.B. Neto, M.N. Ramos (Recife, Brazil) and R.E. Bruns (Campinas, Brazil).
187
Robust grey model based on genetic algorithms and its application to prediction for chromatographic retention
X-T. Zhang, H.-Y. Zhu and H.-B. Zhang (Tsingtao, China)
197
Integration of the variogram using spline functions for sampling error estimation
R. Heikka and P. Minkkinen (Lappeenranta, Finland)
205
Fuzzy clustering of 627 alcohols, guided by a strategy for cluster analysis of chemical compounds for combinatorial chemistry
A.Linusson, S. Wold (Urnea, Sweden) and B. Norden (Moindal, Sweden) .
213
An evaluation of orthogonal signal correction applied to calibration transfer of near infrared spectra
J.Sjoblom (Moindal, Sweden), O. Svensson (Goteborg, Sweden), M. Josefson (Molndal, Sweden), H. Kullberg (Sodertalje, Sweden) and S. Wold (Urnei, Sweden)
229
The identification of novel biomarkers of renal toxicity using automatic data reduction techniques and PCA of proton NMR spectra of urine
E. Holmes, J.K. Nicholson, A.W. Nicholls, J.C. Undon (London, UK), S.C. Connor, S. Polley and J. Connelly (New Frontiers Science Park, UK)
245
Prediction of liquid chromatographic retention times of steroids by three-dimensional structure descriptors and partial least squares modeling
L.I. Nord, D. Fransson and S.P. Jacobsson (Uppsala, Sweden)
257
Optimization of a granulation and tabletting process by sequential design and multivariate analysis
R. Bergman, M.E. Johansson, T. Lundstedt, E. Seifert and J. Aberg (Uppsala, Sweden)
271
A spectroscopic method for determining lignin content of softwood and hardwood kraft pulps
P. Malkavaara and R. Alen (Jyvaskyla, Finland) .
287
Phase systems of starch acetate and cellulose acetate in acetone:water
S. Lepeniotis, B.I. Feuer and J.M. Bronk (Summit, NJ, USA).
293
Principal component analysis, contribution plots and feature weights in the monitoring of sequential process data from a paper machine's wet end
P. Teppola, S.-P. Muiunen, P. Minkkinen (Lappeenranta, Finland), T. Puijola and P.Pursiheimo (Raisio, Finland)
307
The introduction of process chemometrics into an industrial pilot plant laboratory
S.P. Gurden, E.B. Martin and A.J. Morris (Newcastle upon Tyne, UK).
319
Modelling and diagnostics of batch processes and analogous kinetic experiments
S. Wold (Urnea, Sweden), N. Kettaneh (Kinnelon, NJ, USA), H. Friden (Urnea, Sweden) and A. Hoimberg (Espoo, Finland).
331
Monitoring the kinetics of the ion-exchange resin catalysed esterification of acetic acid with ethanol using near infrared spectroscopy with partial least squares (PLS) model
J. Helminen, M. Leppamaki, E. Paatero and P. Minkkinen (Lappeenranta, Finland) .
341
Chemometric analysis of a detailed chemical reaction mechanism for methane oxidation
A.B. Bendtsen, P. Glarborg and K. Dam-Johansen (Lyngby, Denmark).
353
Chemometrics and cultural heritage
G. Musumarraand M. Fichera (Catania, Italy)
363
A multivariate investigation of the effect of the hormone leptin on body weight reduction
J. Pettersen (Uppsala, Sweden), J. Svartengren (Stockholm, Sweden) and T. Lundstedt (Uppsala, Sweden)
373
Multivariate analysis of skin impedance data in long-term type 1 diabetic patients
B. Lindholm-Sethson, S. Han (Urnea, Sweden), S. Olirnar, 1. Nicander (Huddinge, Sweden), G. Jonsson, F. Lithner, U. Bertheim and P. Geladi (Urnea, Sweden).
381
A multivariate approach to the analysis of pine needle samples using NIR
R. Hiukka (Vantaa, Finland)
395
Bottom water formation in the Weddell Sea resolved by principal component analysis and target estimation
R. Lindegren (Goteborg, Sweden) and M. Josefson (GSteborg, Moindal, Sweden).
403

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