-
1
-
-
0036901697
-
Near-infrared spectroscopy and multivariate calibration for the quantitative determination of certain properties in the petrochemical industry
-
Macho S., Larrechi M.S. Near-infrared spectroscopy and multivariate calibration for the quantitative determination of certain properties in the petrochemical industry. TrAC, Trends Anal. Chem. 2002, 21:799-806.
-
(2002)
TrAC, Trends Anal. Chem.
, vol.21
, pp. 799-806
-
-
Macho, S.1
Larrechi, M.S.2
-
2
-
-
53049097130
-
Pharmaceutical applications of vibrational chemical imaging and chemometrics: a review
-
Gendrin C., Roggo Y., Collet C. Pharmaceutical applications of vibrational chemical imaging and chemometrics: a review. J. Pharm. Biomed. Anal. 2008, 48:533-553.
-
(2008)
J. Pharm. Biomed. Anal.
, vol.48
, pp. 533-553
-
-
Gendrin, C.1
Roggo, Y.2
Collet, C.3
-
3
-
-
84908336305
-
Data processing of vibrational chemical imaging for pharmaceutical applications
-
Sacré P.-Y., De Bleye C., Chavez P.-F., Netchacovitch L., Hubert P., Ziemons E. Data processing of vibrational chemical imaging for pharmaceutical applications. J. Pharm. Biomed. Anal. 2014, 101:123-140.
-
(2014)
J. Pharm. Biomed. Anal.
, vol.101
, pp. 123-140
-
-
Sacré, P.-Y.1
De Bleye, C.2
Chavez, P.-F.3
Netchacovitch, L.4
Hubert, P.5
Ziemons, E.6
-
4
-
-
0030530039
-
The process chemometrics approach to process monitoring and fault detection
-
Wise B.M., Gallagher N.B. The process chemometrics approach to process monitoring and fault detection. J. Process Control 1996, 6:329-348.
-
(1996)
J. Process Control
, vol.6
, pp. 329-348
-
-
Wise, B.M.1
Gallagher, N.B.2
-
5
-
-
84882481617
-
Application of chemometrics to food chemistry
-
Elsevier, Oxford, T.R. Stephen, W. Beata (Eds.)
-
Forina M., Casale M., Oliveri P. Application of chemometrics to food chemistry. Compr. Chemom. 2009, 75-128. Elsevier, Oxford. T.R. Stephen, W. Beata (Eds.).
-
(2009)
Compr. Chemom.
, pp. 75-128
-
-
Forina, M.1
Casale, M.2
Oliveri, P.3
-
6
-
-
84898028930
-
-
Elsevier Ltd, F. Marini (Ed.)
-
Chemometrics in Food Chemistry 2013, Elsevier Ltd. 1st ed. F. Marini (Ed.).
-
(2013)
Chemometrics in Food Chemistry
-
-
-
8
-
-
33751423110
-
Use and abuse of chemometrics in chromatography
-
Daszykowski M., Walczak B. Use and abuse of chemometrics in chromatography. TrAC, Trends Anal. Chem. 2006, 25:1081-1096.
-
(2006)
TrAC, Trends Anal. Chem.
, vol.25
, pp. 1081-1096
-
-
Daszykowski, M.1
Walczak, B.2
-
9
-
-
84877924842
-
Warping methods for spectroscopic and chromatographic signal alignment: a tutorial
-
Bloemberg T.G., Gerretzen J., Lunshof A., Wehrens R., Buydens L.M.C. Warping methods for spectroscopic and chromatographic signal alignment: a tutorial. Anal. Chim. Acta 2013, 781:14-32.
-
(2013)
Anal. Chim. Acta
, vol.781
, pp. 14-32
-
-
Bloemberg, T.G.1
Gerretzen, J.2
Lunshof, A.3
Wehrens, R.4
Buydens, L.M.C.5
-
10
-
-
4444351752
-
Correlation optimized warping and dynamic time warping as preprocessing methods for chromatographic data
-
Tomasi G., Van Den Berg F., Andersson C., van dern Berg F., Andersson C., Van Den Berg F., et al. Correlation optimized warping and dynamic time warping as preprocessing methods for chromatographic data. J. Chemom. 2004, 18:231-241.
-
(2004)
J. Chemom.
, vol.18
, pp. 231-241
-
-
Tomasi, G.1
Van Den Berg, F.2
Andersson, C.3
van dern Berg, F.4
Andersson, C.5
Van Den Berg, F.6
-
11
-
-
33845429108
-
Review on multiway analysis in chemistry-2000-2005
-
Bro R. Review on multiway analysis in chemistry-2000-2005. Crit. Rev. Anal. Chem. 2006, 36:279-293.
-
(2006)
Crit. Rev. Anal. Chem.
, vol.36
, pp. 279-293
-
-
Bro, R.1
-
13
-
-
84867336104
-
NMR and pattern recognition methods in metabolomics: from data acquisition to biomarker discovery: a review
-
Smolinska A., Blanchet L., Buydens L.M.C., Wijmenga S.S. NMR and pattern recognition methods in metabolomics: from data acquisition to biomarker discovery: a review. Anal. Chim. Acta 2012, 750:82-97.
-
(2012)
Anal. Chim. Acta
, vol.750
, pp. 82-97
-
-
Smolinska, A.1
Blanchet, L.2
Buydens, L.M.C.3
Wijmenga, S.S.4
-
15
-
-
84861233795
-
Simultaneous analysis of plasma and CSF by NMR and hierarchical models fusion
-
Smolinska A., Posma J.M., Blanchet L., Ampt K.a M., Attali A., Tuinstra T., et al. Simultaneous analysis of plasma and CSF by NMR and hierarchical models fusion. Anal. Bioanal. Chem. 2012, 403:947-959.
-
(2012)
Anal. Bioanal. Chem.
, vol.403
, pp. 947-959
-
-
Smolinska, A.1
Posma, J.M.2
Blanchet, L.3
Ampt, K.A.M.4
Attali, A.5
Tuinstra, T.6
-
16
-
-
0037435030
-
Mass spectrometry-based proteomics
-
Aebersold R., Mann M. Mass spectrometry-based proteomics. Nature 2003, 422:198-207.
-
(2003)
Nature
, vol.422
, pp. 198-207
-
-
Aebersold, R.1
Mann, M.2
-
17
-
-
84887619800
-
Metabolomics approaches based on mass spectrometry for food safety, quality and traceability
-
Castro-Puyana M., Herrero M. Metabolomics approaches based on mass spectrometry for food safety, quality and traceability. TrAC, Trends Anal. Chem. 2013, 52:74-87.
-
(2013)
TrAC, Trends Anal. Chem.
, vol.52
, pp. 74-87
-
-
Castro-Puyana, M.1
Herrero, M.2
-
18
-
-
84899570854
-
Current breathomics-a review on data pre-processing techniques and machine learning in metabolomics breath analysis
-
Smolinska A., Hauschild A.-C., Fijten R.R.R., Dallinga J.W., Baumbach J., van Schooten F.J. Current breathomics-a review on data pre-processing techniques and machine learning in metabolomics breath analysis. J. Breath Res. 2014, 8:027105.
-
(2014)
J. Breath Res.
, vol.8
, pp. 027105
-
-
Smolinska, A.1
Hauschild, A.-C.2
Fijten, R.R.R.3
Dallinga, J.W.4
Baumbach, J.5
van Schooten, F.J.6
-
19
-
-
35548953824
-
Hyperspectral imaging-an emerging process analytical tool for food quality and safety control
-
Gowen A.A., O'Donnell C.P., Cullen P.J., Downey G., Frias J.M. Hyperspectral imaging-an emerging process analytical tool for food quality and safety control. Trends Food Sci. Technol. 2007, 18:590-598.
-
(2007)
Trends Food Sci. Technol.
, vol.18
, pp. 590-598
-
-
Gowen, A.A.1
O'Donnell, C.P.2
Cullen, P.J.3
Downey, G.4
Frias, J.M.5
-
20
-
-
3242677036
-
Informative PLS score-loading plots for process understanding and monitoring
-
Ergon R. Informative PLS score-loading plots for process understanding and monitoring. J. Process Control 2004, 14:889-897.
-
(2004)
J. Process Control
, vol.14
, pp. 889-897
-
-
Ergon, R.1
-
21
-
-
84908603743
-
Variable importance in PLS in the presence of autocorrelated data: case study of industrial processes
-
Afanador N.L., Tran T.N., Blanchet L., Buydens L.M.C. Variable importance in PLS in the presence of autocorrelated data: case study of industrial processes. Chemom. Intell. Lab. Syst. 2014, 139:139-145.
-
(2014)
Chemom. Intell. Lab. Syst.
, vol.139
, pp. 139-145
-
-
Afanador, N.L.1
Tran, T.N.2
Blanchet, L.3
Buydens, L.M.C.4
-
22
-
-
84919334330
-
A short history of chemometrics: a personal view
-
Brereton R.G. A short history of chemometrics: a personal view. J. Chemom. 2014, 28:749-760.
-
(2014)
J. Chemom.
, vol.28
, pp. 749-760
-
-
Brereton, R.G.1
-
23
-
-
84902463898
-
Towards tsunami-resistant chemometrics
-
Buydens L.M.C. Towards tsunami-resistant chemometrics. Anal. Sci. 2013, 401.
-
(2013)
Anal. Sci.
, vol.401
-
-
Buydens, L.M.C.1
-
24
-
-
77957022971
-
Some common misunderstandings in chemometrics
-
Kjeldahl K., Bro R. Some common misunderstandings in chemometrics. J. Chemom. 2010, 24:558-564.
-
(2010)
J. Chemom.
, vol.24
, pp. 558-564
-
-
Kjeldahl, K.1
Bro, R.2
-
25
-
-
84952149204
-
A statistical view of some chemometrics regression tools
-
Frank I., Friedman J. A statistical view of some chemometrics regression tools. Technometrics 1993, 35:109-135.
-
(1993)
Technometrics
, vol.35
, pp. 109-135
-
-
Frank, I.1
Friedman, J.2
-
26
-
-
70350356261
-
A comparison of nine PLS1 algorithms
-
Andersson M. A comparison of nine PLS1 algorithms. J. Chemom. 2009, 23:518-529.
-
(2009)
J. Chemom.
, vol.23
, pp. 518-529
-
-
Andersson, M.1
-
28
-
-
0027530250
-
SIMPLS: an alternative approach to partial least squares regression
-
De Jong S. SIMPLS: an alternative approach to partial least squares regression. Chemom. Intell. Lab. Syst. 1993, 18:251-253.
-
(1993)
Chemom. Intell. Lab. Syst.
, vol.18
, pp. 251-253
-
-
De Jong, S.1
-
30
-
-
0000288016
-
Calculating the singular values and pseudo-inverse of a matrix
-
Golub G., Kahan W. Calculating the singular values and pseudo-inverse of a matrix. J. Soc. Ind. Appl. Math. B Numer. Anal. 1965, 2:205-224.
-
(1965)
J. Soc. Ind. Appl. Math. B Numer. Anal.
, vol.2
, pp. 205-224
-
-
Golub, G.1
Kahan, W.2
-
31
-
-
34548797039
-
The model space in partial least squares regression
-
Pell R.J., Ramos L.S., Manne R. The model space in partial least squares regression. J. Chemom. 2007, 21:165-172.
-
(2007)
J. Chemom.
, vol.21
, pp. 165-172
-
-
Pell, R.J.1
Ramos, L.S.2
Manne, R.3
-
32
-
-
60149094974
-
The PLS model space: the inconsistency persists
-
Manne R., Pell R.J., Ramos L.S. The PLS model space: the inconsistency persists. J. Chemom. 2009, 23:76-77.
-
(2009)
J. Chemom.
, vol.23
, pp. 76-77
-
-
Manne, R.1
Pell, R.J.2
Ramos, L.S.3
-
33
-
-
60149091523
-
The PLS model space revisited
-
Wold S., Høy M., Martens H., Trygg J., Westad F., MacGregor J., et al. The PLS model space revisited. J. Chemom. 2009, 23:67-68.
-
(2009)
J. Chemom.
, vol.23
, pp. 67-68
-
-
Wold, S.1
Høy, M.2
Martens, H.3
Trygg, J.4
Westad, F.5
MacGregor, J.6
-
35
-
-
79959766984
-
Model choice and squared prediction errors in PLS regression
-
Ergon R., Halstensen M., Esbensen K.H. Model choice and squared prediction errors in PLS regression. J. Chemom. 2011, 25:301-312.
-
(2011)
J. Chemom.
, vol.25
, pp. 301-312
-
-
Ergon, R.1
Halstensen, M.2
Esbensen, K.H.3
-
36
-
-
64249147335
-
The X-residuals calculated by partial least squares are problematic for uncertainty estimation
-
Klaas N., Faber M. The X-residuals calculated by partial least squares are problematic for uncertainty estimation. Chemom. Intell. Lab. Syst. 2009, 96:264-265.
-
(2009)
Chemom. Intell. Lab. Syst.
, vol.96
, pp. 264-265
-
-
Klaas, N.1
Faber, M.2
-
37
-
-
84897618381
-
The geometry of PLS1 explained properly: 10 key notes on mathematical properties of and some alternative algorithmic approaches to PLS1 modelling
-
Indahl U.G. The geometry of PLS1 explained properly: 10 key notes on mathematical properties of and some alternative algorithmic approaches to PLS1 modelling. J. Chemom. 2014, 28:168-180.
-
(2014)
J. Chemom.
, vol.28
, pp. 168-180
-
-
Indahl, U.G.1
-
38
-
-
84946280337
-
On the structure of partial least squares regression
-
Helland I.S. On the structure of partial least squares regression. Commun. Stat. - Simul. Comput. 1988, 17:581-607.
-
(1988)
Commun. Stat. - Simul. Comput.
, vol.17
, pp. 581-607
-
-
Helland, I.S.1
-
39
-
-
0642315270
-
The geometry of partial least squares
-
Phatak A., De Jong S. The geometry of partial least squares. J. Chemom. 1997, 11:311-338.
-
(1997)
J. Chemom.
, vol.11
, pp. 311-338
-
-
Phatak, A.1
De Jong, S.2
-
40
-
-
0032280255
-
The idea behind Krylov methods
-
Ipsen I.C.F., Meyer C.D. The idea behind Krylov methods. Am. Math. Mon. 1998, 105:889-899.
-
(1998)
Am. Math. Mon.
, vol.105
, pp. 889-899
-
-
Ipsen, I.C.F.1
Meyer, C.D.2
-
41
-
-
0347108088
-
-
Krylov A.N., 1931, 7:491-539.
-
(1931)
, vol.7
, pp. 491-539
-
-
Krylov, A.N.1
-
42
-
-
80052874462
-
Solution directe de l'équation séculaire et de quelques problèmes analogues transcendants
-
43-46
-
Müntz C. Solution directe de l'équation séculaire et de quelques problèmes analogues transcendants. Les Comptes Rendus l'Académie Des Sci. Paris 1913, 156:43-46. 43-46.
-
(1913)
Les Comptes Rendus l'Académie Des Sci. Paris
, vol.156
, pp. 43-46
-
-
Müntz, C.1
-
43
-
-
0005913793
-
The objective function of partial least squares regression
-
ter Braak C.J.F., de Jong S. The objective function of partial least squares regression. J. Chemom. 1998, 12:41-54.
-
(1998)
J. Chemom.
, vol.12
, pp. 41-54
-
-
ter Braak, C.J.F.1
de Jong, S.2
-
44
-
-
0036062067
-
PLS score-loading correspondence and a bi-orthogonal factorization
-
Ergon R. PLS score-loading correspondence and a bi-orthogonal factorization. J. Chemom. 2002, 16:368-373.
-
(2002)
J. Chemom.
, vol.16
, pp. 368-373
-
-
Ergon, R.1
-
45
-
-
85162676194
-
PLS regression methods
-
Höskuldsson A. PLS regression methods. J. Chemom. 1988, 2:211-228.
-
(1988)
J. Chemom.
, vol.2
, pp. 211-228
-
-
Höskuldsson, A.1
-
46
-
-
2342524089
-
Partial least-squares vs. Lanczos bidiagonalization-I: analysis of a projection method for multiple regression
-
Eldén L. Partial least-squares vs. Lanczos bidiagonalization-I: analysis of a projection method for multiple regression. Comput. Stat. Data Anal. 2004, 46:11-31.
-
(2004)
Comput. Stat. Data Anal.
, vol.46
, pp. 11-31
-
-
Eldén, L.1
-
47
-
-
84906770741
-
Interpretation of variable importance in partial least squares with significance multivariate correlation (sMC)
-
Tran T.N., Afanador N.L., Buydens L.M.C., Blanchet L. Interpretation of variable importance in partial least squares with significance multivariate correlation (sMC). Chemom. Intell. Lab. Syst. 2014, 138:153-160.
-
(2014)
Chemom. Intell. Lab. Syst.
, vol.138
, pp. 153-160
-
-
Tran, T.N.1
Afanador, N.L.2
Buydens, L.M.C.3
Blanchet, L.4
-
48
-
-
0030816163
-
Two data sets of near infrared spectra
-
Kalivas J.H. Two data sets of near infrared spectra. Chemom. Intell. Lab. Syst. 1997, 37:255-259.
-
(1997)
Chemom. Intell. Lab. Syst.
, vol.37
, pp. 255-259
-
-
Kalivas, J.H.1
-
50
-
-
24944518506
-
The geometry of biplot scaling
-
Gower J.C. The geometry of biplot scaling. Biometrika 2004, 91:705-714.
-
(2004)
Biometrika
, vol.91
, pp. 705-714
-
-
Gower, J.C.1
-
51
-
-
0033982350
-
On orthogonal signal correction
-
Fearn T. On orthogonal signal correction. Chemom. Intell. Lab. Syst. 2000, 50:47-52.
-
(2000)
Chemom. Intell. Lab. Syst.
, vol.50
, pp. 47-52
-
-
Fearn, T.1
-
52
-
-
0036083139
-
Orthogonal projections to latent structures (O-PLS)
-
Trygg J., Wold S. Orthogonal projections to latent structures (O-PLS). J. Chemom. 2002, 16:119-128.
-
(2002)
J. Chemom.
, vol.16
, pp. 119-128
-
-
Trygg, J.1
Wold, S.2
-
53
-
-
58549103714
-
X-tended target projection (XTP)-comparison with orthogonal partial least squares (OPLS) and PLS post-processing by similarity transformation (PLS+ST)
-
Kvalheim O.M., Rajalahti T., Arneberg R. X-tended target projection (XTP)-comparison with orthogonal partial least squares (OPLS) and PLS post-processing by similarity transformation (PLS+ST). J. Chemom. 2009, 23:49-55.
-
(2009)
J. Chemom.
, vol.23
, pp. 49-55
-
-
Kvalheim, O.M.1
Rajalahti, T.2
Arneberg, R.3
-
55
-
-
57649155791
-
Biomarker discovery in mass spectral profiles by means of selectivity ratio plot
-
Rajalahti T., Arneberg R., Berven F.S., Myhr K.-M., Ulvik R.J., Kvalheim O.M. Biomarker discovery in mass spectral profiles by means of selectivity ratio plot. Chemom. Intell. Lab. Syst. 2009, 95:35-48.
-
(2009)
Chemom. Intell. Lab. Syst.
, vol.95
, pp. 35-48
-
-
Rajalahti, T.1
Arneberg, R.2
Berven, F.S.3
Myhr, K.-M.4
Ulvik, R.J.5
Kvalheim, O.M.6
-
56
-
-
77954355416
-
Interpretation of partial least squares regression models by means of target projection and selectivity ratio plots
-
Kvalheim O.M. Interpretation of partial least squares regression models by means of target projection and selectivity ratio plots. J. Chemom. 2010, 24:496-504.
-
(2010)
J. Chemom.
, vol.24
, pp. 496-504
-
-
Kvalheim, O.M.1
-
57
-
-
84865407521
-
A review of variable selection methods in partial least squares regression
-
Mehmood T., Liland K.H., Snipen L., Sæbø S. A review of variable selection methods in partial least squares regression. Chemom. Intell. Lab. Syst. 2012, 118:62-69.
-
(2012)
Chemom. Intell. Lab. Syst.
, vol.118
, pp. 62-69
-
-
Mehmood, T.1
Liland, K.H.2
Snipen, L.3
Sæbø, S.4
-
58
-
-
64849110688
-
Discriminating variable test and selectivity ratio plot: quantitative tools for interpretation and variable (biomarker) selection in complex spectral or chromatographic profiles
-
Rajalahti T., Arneberg R., Kroksveen A.C., Berle M., Myhr K.-M., Kvalheim O.M. Discriminating variable test and selectivity ratio plot: quantitative tools for interpretation and variable (biomarker) selection in complex spectral or chromatographic profiles. Anal. Chem. 2009, 81:2581-2590.
-
(2009)
Anal. Chem.
, vol.81
, pp. 2581-2590
-
-
Rajalahti, T.1
Arneberg, R.2
Kroksveen, A.C.3
Berle, M.4
Myhr, K.-M.5
Kvalheim, O.M.6
-
59
-
-
84875087248
-
Use of the bootstrap and permutation methods for a more robust variable importance in the projection metric for partial least squares regression
-
Afanador N.L., Tran T.N., Buydens L.M.C. Use of the bootstrap and permutation methods for a more robust variable importance in the projection metric for partial least squares regression. Anal. Chim. Acta 2013, 768:49-56.
-
(2013)
Anal. Chim. Acta
, vol.768
, pp. 49-56
-
-
Afanador, N.L.1
Tran, T.N.2
Buydens, L.M.C.3
|