-
1
-
-
0003122173
-
PLS in chemistry
-
Schleyer PVR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF, III, Schreiner PR eds, Wiley: Chichester, UK
-
Wold S, Eriksson L, Sjöström M. PLS in chemistry. In The Encyclopedia of Computational Chemistry, Schleyer PVR, Allinger NL, Clark T, Gasteiger J, Kollman PA, Schaefer HF, III, Schreiner PR (eds). Wiley: Chichester, UK, 1999; 2006-2020.
-
(1999)
The Encyclopedia of Computational Chemistry
, pp. 2006-2020
-
-
Wold, S.1
Eriksson, L.2
Sjöström, M.3
-
2
-
-
0033662470
-
Choosing the number of factors in partial least squares regression: Estimating and minimizing the mean squared error of prediction
-
Denham MC. Choosing the number of factors in partial least squares regression: estimating and minimizing the mean squared error of prediction. J. Chemometr. 2000; 14: 351-361.
-
(2000)
J. Chemometr
, vol.14
, pp. 351-361
-
-
Denham, M.C.1
-
3
-
-
0024034712
-
Partial least-squares methods for spectral analyses. 1. Relation to other quantitative calibration methods and the extraction of qualitative information
-
Haaland DM, Thomas EV. Partial least-squares methods for spectral analyses. 1. Relation to other quantitative calibration methods and the extraction of qualitative information. Anal. Chem. 1988; 60: 1193-1202.
-
(1988)
Anal. Chem
, vol.60
, pp. 1193-1202
-
-
Haaland, D.M.1
Thomas, E.V.2
-
4
-
-
0002656714
-
Selection of optimal regression models via cross-validation
-
Osten DW. Selection of optimal regression models via cross-validation. J. Chemometr. 1988; 2: 39-48.
-
(1988)
J. Chemometr
, vol.2
, pp. 39-48
-
-
Osten, D.W.1
-
5
-
-
0000068904
-
A test of significance for partial least squares regression
-
Wakeling IN, Morris JJ. A test of significance for partial least squares regression. J. Chemometr. 1993; 7: 291-304.
-
(1993)
J. Chemometr
, vol.7
, pp. 291-304
-
-
Wakeling, I.N.1
Morris, J.J.2
-
8
-
-
0000079353
-
Propagation of measurement errors for the validation of predictions obtained by principal component regression and partial least squares
-
Faber NM, Kowalski BR. Propagation of measurement errors for the validation of predictions obtained by principal component regression and partial least squares. J. Chemometr. 1997; 11: 181-238.
-
(1997)
J. Chemometr
, vol.11
, pp. 181-238
-
-
Faber, N.M.1
Kowalski, B.R.2
-
9
-
-
0001375454
-
Significance regression: A statistical approach to partial least squares
-
Holcomb TR, Hjalmarsson H, Morari M, Tyler ML. Significance regression: a statistical approach to partial least squares. J. Chemometr. 1997; 11: 283-309.
-
(1997)
J. Chemometr
, vol.11
, pp. 283-309
-
-
Holcomb, T.R.1
Hjalmarsson, H.2
Morari, M.3
Tyler, M.L.4
-
10
-
-
0033653073
-
Choice of latent explanatory variables: A multiobjective optimization approach
-
Liu D, Shah SL, Grant Fisher D. Choice of latent explanatory variables: a multiobjective optimization approach. J. Chemometr. 2000; 14: 79-92.
-
(2000)
J. Chemometr
, vol.14
, pp. 79-92
-
-
Liu, D.1
Shah, S.L.2
Grant Fisher, D.3
-
11
-
-
0034889705
-
The PLS multivariate regression model: Testing the significance of successive PLS components
-
Lazraq A, Cléroux R. The PLS multivariate regression model: testing the significance of successive PLS components. J. Chemometr. 2001; 15: 523-536.
-
(2001)
J. Chemometr
, vol.15
, pp. 523-536
-
-
Lazraq, A.1
Cléroux, R.2
-
12
-
-
0037185468
-
Graphical diagnostics for regression model determinations with consideration of the bias/variance trade-off
-
Green RL, Kalivas JH. Graphical diagnostics for regression model determinations with consideration of the bias/variance trade-off. Chemometr. Intell. Lab. Syst. 2002; 60: 173-188.
-
(2002)
Chemometr. Intell. Lab. Syst
, vol.60
, pp. 173-188
-
-
Green, R.L.1
Kalivas, J.H.2
-
16
-
-
84988120965
-
Causality in structure-activity studies
-
Klopman G, Kalos AN. Causality in structure-activity studies. J. Comput. Chem. 1985; 6: 492-506.
-
(1985)
J. Comput. Chem
, vol.6
, pp. 492-506
-
-
Klopman, G.1
Kalos, A.N.2
-
17
-
-
0029021581
-
Co-inertia analysis of amino-acid physico-chemical properties and protein composition with the ADE package
-
Thioulouse J, Lobry JR. Co-inertia analysis of amino-acid physico-chemical properties and protein composition with the ADE package. Comput. Appl. Biosci. 1995; 11: 321-329.
-
(1995)
Comput. Appl. Biosci
, vol.11
, pp. 321-329
-
-
Thioulouse, J.1
Lobry, J.R.2
-
18
-
-
0000174867
-
Model validation by permutation tests: Applications to variable selection
-
Lindgren F, Hansen B, Karcher W, Sjöström M, Eriksson L. Model validation by permutation tests: applications to variable selection. J. Chemometr. 1996; 10: 521-532.
-
(1996)
J. Chemometr
, vol.10
, pp. 521-532
-
-
Lindgren, F.1
Hansen, B.2
Karcher, W.3
Sjöström, M.4
Eriksson, L.5
-
19
-
-
20844448884
-
Validation tools for variable subset regression
-
Baumann K, Stiefl N. Validation tools for variable subset regression. J. Comput.-Aided Mol. Des. 2004; 18: 549-562.
-
(2004)
J. Comput.-Aided Mol. Des
, vol.18
, pp. 549-562
-
-
Baumann, K.1
Stiefl, N.2
-
20
-
-
0027943145
-
Comparing the predictive accuracy of models using a simple randomization test
-
van der Voet H. Comparing the predictive accuracy of models using a simple randomization test. Chemometr. Intell. Lab. Syst. 1994; 25: 313-323.
-
(1994)
Chemometr. Intell. Lab. Syst
, vol.25
, pp. 313-323
-
-
van der Voet, H.1
-
21
-
-
0029058144
-
Corrigendum to 'comparing the predictive accuracy of models using a simple randomization test'
-
van der Voet H. Corrigendum to 'comparing the predictive accuracy of models using a simple randomization test'. Chemometr. Intell. Lab. Syst. 1995; 28: 315.
-
(1995)
Chemometr. Intell. Lab. Syst
, vol.28
, pp. 315
-
-
van der Voet, H.1
-
22
-
-
58149321922
-
The role of permutation tests in exploratory multivariate data analysis
-
Dijksterhuis GB, Heiser WJ. The role of permutation tests in exploratory multivariate data analysis. Food Qual. Prefer. 1995; 6: 263-270.
-
(1995)
Food Qual. Prefer
, vol.6
, pp. 263-270
-
-
Dijksterhuis, G.B.1
Heiser, W.J.2
-
23
-
-
0028454829
-
Extending the trend vector: The trend matrix and sample-based partial least squares
-
Sheridan RP, Nachbar RB, Bush BL. Extending the trend vector: the trend matrix and sample-based partial least squares. J. Comput.-Aided Mol. Des. 1994; 8: 323-340.
-
(1994)
J. Comput.-Aided Mol. Des
, vol.8
, pp. 323-340
-
-
Sheridan, R.P.1
Nachbar, R.B.2
Bush, B.L.3
-
24
-
-
0000629975
-
Cross-validatory choice and assessment of statistical predictions
-
Stone M. Cross-validatory choice and assessment of statistical predictions. J. Roy. Stat. Soc. B 1974; 36: 111-133.
-
(1974)
J. Roy. Stat. Soc. B
, vol.36
, pp. 111-133
-
-
Stone, M.1
-
25
-
-
84951601886
-
Cross-validatory estimation of the number of components in factor and principal components models
-
Wold S. Cross-validatory estimation of the number of components in factor and principal components models. Technometrics 1978; 20: 397-405.
-
(1978)
Technometrics
, vol.20
, pp. 397-405
-
-
Wold, S.1
-
26
-
-
0002386245
-
The prediction sum of squares as a criterion for selecting prediction variables
-
Technical Report No. 23, Dept. of Statistics, University of Kentucky: Lexington, KY
-
Allen DM. The prediction sum of squares as a criterion for selecting prediction variables. Technical Report No. 23, Dept. of Statistics, University of Kentucky: Lexington, KY, 1971.
-
(1971)
-
-
Allen, D.M.1
-
27
-
-
0001988497
-
Multivariate calibration by data compression
-
Williams P, Norris K eds, American Cereal Association: St Paul, MN
-
Martens H, Naes T. Multivariate calibration by data compression. In Near-Infrared Technology in the Agricultural and Food Industries, Williams P, Norris K (eds). American Cereal Association: St Paul, MN, 1987; 57-87.
-
(1987)
Near-Infrared Technology in the Agricultural and Food Industries
, pp. 57-87
-
-
Martens, H.1
Naes, T.2
-
28
-
-
0025517044
-
Alternatives to cross-validatory estimation of the number of factors in multivariate calibration
-
Lorber A, Kowalski BR. Alternatives to cross-validatory estimation of the number of factors in multivariate calibration. Appl. Spectrosc. 1990; 44: 1464-1470.
-
(1990)
Appl. Spectrosc
, vol.44
, pp. 1464-1470
-
-
Lorber, A.1
Kowalski, B.R.2
-
29
-
-
0025078552
-
Calibration modeling by partial least-squares and principal component regression and its optimization using an improved leverage correction for prediction testing
-
Marbach R, Heise HM. Calibration modeling by partial least-squares and principal component regression and its optimization using an improved leverage correction for prediction testing. Chemometr. Intell. Lab. Syst. 1990; 9: 45-63.
-
(1990)
Chemometr. Intell. Lab. Syst
, vol.9
, pp. 45-63
-
-
Marbach, R.1
Heise, H.M.2
-
31
-
-
85153989429
-
-
Unscrambler for Windows, User's guide. CAMO AS: Trondheim, Norway, 1996.
-
Unscrambler for Windows, User's guide. CAMO AS: Trondheim, Norway, 1996.
-
-
-
-
32
-
-
84950445313
-
Cross-validation of regression models
-
Picard RR, Cook RD. Cross-validation of regression models. J. Amer. Stat. Assoc. 1984; 79: 575-583.
-
(1984)
J. Amer. Stat. Assoc
, vol.79
, pp. 575-583
-
-
Picard, R.R.1
Cook, R.D.2
-
33
-
-
21144474350
-
Linear model selection by cross-validation
-
Shao J. Linear model selection by cross-validation. J. Amer. Stat. Assoc. 1993; 88: 486-194.
-
(1993)
J. Amer. Stat. Assoc
, vol.88
, pp. 486-194
-
-
Shao, J.1
-
34
-
-
21144472438
-
Model selection via multifold cross validation
-
Zhang P. Model selection via multifold cross validation. Ann. Stat. 1993; 21: 299-313.
-
(1993)
Ann. Stat
, vol.21
, pp. 299-313
-
-
Zhang, P.1
-
36
-
-
0042280342
-
An evaluation of the PoLiSh smoothed regression and the Monte Carlo cross-validation for the determination of the complexity of a PLS model
-
Gourvénec S, Fernández Pierna JA, Massart DL, Rutledge DN. An evaluation of the PoLiSh smoothed regression and the Monte Carlo cross-validation for the determination of the complexity of a PLS model. Chemometr. Intell. Lab. Syst. 2003; 68: 41-51.
-
(2003)
Chemometr. Intell. Lab. Syst
, vol.68
, pp. 41-51
-
-
Gourvénec, S.1
Fernández Pierna, J.A.2
Massart, D.L.3
Rutledge, D.N.4
-
37
-
-
3242726813
-
Monte Carlo cross-validation for selecting a model and estimating the prediction error in multivariate calibration
-
Xu Q-S, Liang Y-Z, Du Y-P. Monte Carlo cross-validation for selecting a model and estimating the prediction error in multivariate calibration. J. Chemometr. 2004; 18: 112-120.
-
(2004)
J. Chemometr
, vol.18
, pp. 112-120
-
-
Xu, Q.-S.1
Liang Y-Z, D.Y.-P.2
-
38
-
-
0036062152
-
A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part I. Search algorithm, theory and simulations
-
Baumann K, Albert H, von Korff M. A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part I. Search algorithm, theory and simulations. J. Chemometr. 2002; 16: 339-350.
-
(2002)
J. Chemometr
, vol.16
, pp. 339-350
-
-
Baumann, K.1
Albert, H.2
von Korff, M.3
-
39
-
-
0036064536
-
A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part II. Practical applications
-
Baumann K, von Korff M, Albert H. A systematic evaluation of the benefits and hazards of variable selection in latent variable regression. Part II. Practical applications. J. Chemometr. 2002; 16: 351-360.
-
(2002)
J. Chemometr
, vol.16
, pp. 351-360
-
-
Baumann, K.1
von Korff, M.2
Albert, H.3
-
40
-
-
0037841526
-
Cross-validation as the objective function for variable selection techniques
-
Baumann K. Cross-validation as the objective function for variable selection techniques. Trends Anal. Chem. 2003; 22: 395-406.
-
(2003)
Trends Anal. Chem
, vol.22
, pp. 395-406
-
-
Baumann, K.1
-
41
-
-
0003802343
-
-
Wadsworth: Belmont, CA
-
Breiman L, Friedman JH, Olshen RA, Stone C. Classification and Regression Trees. Wadsworth: Belmont, CA, 1984.
-
(1984)
Classification and Regression Trees
-
-
Breiman, L.1
Friedman, J.H.2
Olshen, R.A.3
Stone, C.4
-
42
-
-
1942518934
-
SAS® partial least squares regression for analysis of spectroscopic data
-
Reeves JB, III, Delwiche SR. SAS® partial least squares regression for analysis of spectroscopic data. J. Near Infrared Spectrosc. 2003; 11: 415-431.
-
(2003)
J. Near Infrared Spectrosc
, vol.11
, pp. 415-431
-
-
Reeves III, J.B.1
Delwiche, S.R.2
-
43
-
-
0000507891
-
Pseudo-degrees of freedom for complex predictive models: The example of partial least squares
-
van der Voet H. Pseudo-degrees of freedom for complex predictive models: the example of partial least squares. J. Chemometr. 1999; 13: 195-208.
-
(1999)
J. Chemometr
, vol.13
, pp. 195-208
-
-
van der Voet, H.1
-
45
-
-
0032517815
-
Validation and verification of regression in small data sets
-
Martens HA, Dardenne P. Validation and verification of regression in small data sets. Chemometr. Intell. Lab. Syst. 1998; 44: 99-121.
-
(1998)
Chemometr. Intell. Lab. Syst
, vol.44
, pp. 99-121
-
-
Martens, H.A.1
Dardenne, P.2
-
46
-
-
0034398904
-
Variable selection in near infrared spectroscopy based on significance testing in partial least squares regression
-
Westad F, Martens H. Variable selection in near infrared spectroscopy based on significance testing in partial least squares regression. J. Near Infrared Spectrosc. 2000; 8: 117-124.
-
(2000)
J. Near Infrared Spectrosc
, vol.8
, pp. 117-124
-
-
Westad, F.1
Martens, H.2
-
47
-
-
0032517832
-
Review of partial least squares regression prediction error in Unscrambler
-
Hay M, Steen K, Martens H. Review of partial least squares regression prediction error in Unscrambler. Chemometr. Intell. Lab. Syst. 1998; 44: 123-133.
-
(1998)
Chemometr. Intell. Lab. Syst
, vol.44
, pp. 123-133
-
-
Hay, M.1
Steen, K.2
Martens, H.3
-
48
-
-
0034684017
-
Comparison of two recently proposed expressions for partial least squares regression prediction error
-
Faber NM. Comparison of two recently proposed expressions for partial least squares regression prediction error. Chemometr. Intell. Lab. Syst. 2000; 52: 123-134.
-
(2000)
Chemometr. Intell. Lab. Syst
, vol.52
, pp. 123-134
-
-
Faber, N.M.1
-
49
-
-
0032801090
-
Estimating the uncertainty in estimates of root mean square error of prediction: Application to determining the size of an adequate test set in multivariate calibration
-
Faber NM. Estimating the uncertainty in estimates of root mean square error of prediction: application to determining the size of an adequate test set in multivariate calibration. Chemometr. Intell. Lab. Syst. 1999; 49: 79-89.
-
(1999)
Chemometr. Intell. Lab. Syst
, vol.49
, pp. 79-89
-
-
Faber, N.M.1
-
50
-
-
0002344794
-
Bootstrap methods: Another look at the jack knife
-
Efron B. Bootstrap methods: another look at the jack knife. Ann. Stat. 1979; 7: 1-26.
-
(1979)
Ann. Stat
, vol.7
, pp. 1-26
-
-
Efron, B.1
-
52
-
-
0000988073
-
New light on the correlation coefficient and its transform
-
Hotelling H. New light on the correlation coefficient and its transform. J. Roy. Stat. Soc. B 1953; 15: 193-232.
-
(1953)
J. Roy. Stat. Soc. B
, vol.15
, pp. 193-232
-
-
Hotelling, H.1
-
54
-
-
0026015808
-
Estimation of growth and extinction parameters for endangered species
-
Dennis B, Munholland PL, Scott JM. Estimation of growth and extinction parameters for endangered species. Ecol. Monogr. 1991; 61: 115-143.
-
(1991)
Ecol. Monogr
, vol.61
, pp. 115-143
-
-
Dennis, B.1
Munholland, P.L.2
Scott, J.M.3
-
55
-
-
84900531145
-
Statistical validation of QSAR results
-
van de Waterbeemd H ed, VCH Publishers: Weinheim
-
Wold S, Eriksson L. Statistical validation of QSAR results. In Chemometric Methods in Molecular Design, van de Waterbeemd H (ed.). VCH Publishers: Weinheim, 1995; 309-318.
-
(1995)
Chemometric Methods in Molecular Design
, pp. 309-318
-
-
Wold, S.1
Eriksson, L.2
-
56
-
-
4344601278
-
Towards on-line monitoring of the composition of commercial carrageenan powders
-
Dyrby M, Petersen RV, Larsen J, Rudolf B, Norgaard L, Engelsen SB. Towards on-line monitoring of the composition of commercial carrageenan powders. Carbohydr. Polym. 2004; 57: 337-348.
-
(2004)
Carbohydr. Polym
, vol.57
, pp. 337-348
-
-
Dyrby, M.1
Petersen, R.V.2
Larsen, J.3
Rudolf, B.4
Norgaard, L.5
Engelsen, S.B.6
-
57
-
-
36148952442
-
Fresh timber - a challenge to forestry and mensuration
-
Persson E, Sjöström M, Sundblad L-G, Wiklund S, Wilhemsson L. Fresh timber - a challenge to forestry and mensuration. Resultat 2002; 8: 2-4.
-
(2002)
Resultat
, vol.8
, pp. 2-4
-
-
Persson, E.1
Sjöström, M.2
Sundblad, L.-G.3
Wiklund, S.4
Wilhemsson, L.5
-
58
-
-
15744401639
-
Prediction of thermo mechanical pulp brightness using NIR spectroscopy on wood raw material
-
Nilsson D, Edlund U, Sjöström M, Agnemo R. Prediction of thermo mechanical pulp brightness using NIR spectroscopy on wood raw material. Paperi Ja Puu (Pap. Timber) 2005; 87: 102-109.
-
(2005)
Paperi Ja Puu (Pap. Timber)
, vol.87
, pp. 102-109
-
-
Nilsson, D.1
Edlund, U.2
Sjöström, M.3
Agnemo, R.4
-
59
-
-
0037470098
-
Estimation of partial least squares regression (PLSR) prediction uncertainty when the reference values carry a sizeable measurement error
-
Fernández Pierna JA, Jin L, Wahl F, Faber NM, Massart DL. Estimation of partial least squares regression (PLSR) prediction uncertainty when the reference values carry a sizeable measurement error. Chemometr. Intell. Lab. Syst. 2003; 65: 281-291.
-
(2003)
Chemometr. Intell. Lab. Syst
, vol.65
, pp. 281-291
-
-
Fernández Pierna, J.A.1
Jin, L.2
Wahl, F.3
Faber, N.M.4
Massart, D.L.5
-
60
-
-
29244446302
-
Pine and spruce roundwood species classification using multivariate image analysis on bark
-
Nilsson D, Edlund U. Pine and spruce roundwood species classification using multivariate image analysis on bark. Holzforschung 2005; 59: 689-695.
-
(2005)
Holzforschung
, vol.59
, pp. 689-695
-
-
Nilsson, D.1
Edlund, U.2
-
61
-
-
27644448024
-
A new metabonomic strategy for analyzing the growth process in poplar tree
-
Wiklund S, Karlsson M, Antti H, Johnels D, Sjöström M, Wingsle G, Edlund U. A new metabonomic strategy for analyzing the growth process in poplar tree. Plant Biotechnol. J. 2005; 3: 353-362.
-
(2005)
Plant Biotechnol. J
, vol.3
, pp. 353-362
-
-
Wiklund, S.1
Karlsson, M.2
Antti, H.3
Johnels, D.4
Sjöström, M.5
Wingsle, G.6
Edlund, U.7
-
62
-
-
0018354433
-
A quantitative study on the relationship between structure and behavi activity of peptides related to ACTH
-
Kelder J, Greven HM. A quantitative study on the relationship between structure and behavi activity of peptides related to ACTH. Rec. Trav. Chim. Pays-Bas 1979; 98: 168-172.
-
(1979)
Rec. Trav. Chim. Pays-Bas
, vol.98
, pp. 168-172
-
-
Kelder, J.1
Greven, H.M.2
-
63
-
-
0000626789
-
Evolutionary variable selection in regression and PLS analyses
-
Kubinyi H. Evolutionary variable selection in regression and PLS analyses. J. Chemometr. 1996; 10: 119-133.
-
(1996)
J. Chemometr
, vol.10
, pp. 119-133
-
-
Kubinyi, H.1
-
64
-
-
0003826721
-
-
Umetrics AB: Umeå, Sweden
-
Eriksson L, Johansson E, Kettaneh-Wold N, Wold S. Multi- and Megavariate Data analysis. Principles and Applications. Umetrics AB: Umeå, Sweden, 2002.
-
(2002)
Multi- and Megavariate Data analysis. Principles and Applications
-
-
Eriksson, L.1
Johansson, E.2
Kettaneh-Wold, N.3
Wold, S.4
-
65
-
-
84946280337
-
On the structure of partial least squares regression
-
Helland IS. On the structure of partial least squares regression. Commun. Stat. - Simula. 1988; 17: 581-607.
-
(1988)
Commun. Stat. - Simula
, vol.17
, pp. 581-607
-
-
Helland, I.S.1
|