Interpolation and extrapolation problems of multivariate regression in analytical chemistry: Benchmarking the robustness on near-infrared (NIR) spectroscopy data

Analyst

Volumn 137, Issue 7, 2012, Pages 1604-1610

  Balabin, Roman M ^a   Smirnov, Sergey V ^b  

^a ETH ZURICH   (Switzerland)

^b Unimilk Joint Stock Co   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84858044356     PISSN: 00032654     EISSN: 13645528     Source Type: Journal    
DOI: 10.1039/c2an15972d     Document Type: Article

References (60)

1. J. Workman B. Lavine R. Chrisman M. Koch Anal. Chem. 2011 83 4557 4578
2. J. Workman M. Koch D. Veltkamp Anal. Chem. 2007 79 4345 4364
3. J. Workman M. Koch D. Veltkamp Anal. Chem. 2005 77 3789 3806
4. J. Workman M. Koch D. Veltkamp Anal. Chem. 2003 75 2859 2876
5. J. Workman K. E. Creasy S. Doherty L. Bond M. Koch A. Ullman D. J. Veltkamp Anal. Chem. 2001 73 2705 2718
6. J. Workman M. Koch B. Lavine R. Chrisman Anal. Chem. 2009 81 4623 4643
7. J. Workman D. J. Veltkamp S. Doherty B. B. Anderson K. E. Creasy M. Koch J. F. Tatera A. L. Robinson L. Bond L. W. Burgess G. N. Bokerman A. H. Ullman G. P. Darsey F. Mozayeni J. A. Bamberger M. Stautberg Greenwood Anal. Chem. 1999 71 121 180
8. W. W. Blaser R. A. Bredeweg R. S. Harner M. A. LaPack A. Leugers D. P. Martin R. J. Pell J. Workman L. G. Wright Anal. Chem. 1995 67 47 70
9. U. Thissen M. Pepers B. Ustun W. J. Melssen L. M. C. Buydens Chemom. Intell. Lab. Syst. 2004 73 169 179
10. F. Chauchard R. Cogdill S. Roussel J. M. Roger V. Bellon-Maurel Chemom. Intell. Lab. Syst. 2004 71 141 150
11. U. Thissen B. Ustun W. J. Melssen L. M. C. Buydens Anal. Chem. 2004 76 3099 3105
12. R. M. Balabin R. Z. Safieva E. I. Lomakina Chemom. Intell. Lab. Syst. 2007 88 183 189
13. R. M. Balabin R. Z. Safieva J. Near Infrared Spectrosc. 2007 15 343 346
14. R. M. Balabin R. Z. Safieva E. I. Lomakina Chemom. Intell. Lab. Syst. 2008 93 58 63
15. R. M. Balabin R. Z. Syunyaev J. Colloid Interface Sci. 2008 318 167 171
16. K. Brudzewski A. Kesik K. Kołodziejczyk U. Zborowska J. Ulaczyk Fuel 2006 85 553 558
17. R. P. Cogdill P. Dardenne J. Near Infrared Spectrosc. 2004 12 93 100
18. B. Osborne and T. Fearn, Near Infrared Spectroscopy in Food Analysis, Wiley, New York, 1986
19. E. W. Ciurczak and J. K. Drennen, Pharmaceutical and Medicinal Applications of Near-infrared Spectroscopy, CRC Press; 1st edn, 2002
20. J. M. Hollas, Modern Spectroscopy, WileyBlackwell, 4th edn, 2003
21. J. Morosa S. Garrigues M. de la Guardi Trends Anal. Chem. 2010 29 578 591
22. F. Sun W. Ma L. Xu Y. Zhu L. Liu C. Peng L. Wang H. Kuang C. Xu Trends Anal. Chem. 2010 29 1239 1249
23. A. J. Hobro B. Lendl Trends Anal. Chem. 2009 28 1235 1242
24. R. M. Balabin R. Z. Safieva E. I. Lomakina Anal. Chim. Acta 2010 1-2 27 35
25. E. Pringsheim E. Terpetschnig O. S. Wolfbeis Anal. Chim. Acta 1997 357 247 252
26. T. Næs, T. Isaksson, T. Fearn and T. Davies, A User-Friendly Guide to Multivariate Calibration and Classification, NIR Publications, Chichester, UK, 2002
27. B. F. J. Manly, Multivariate Statistical Methods: a Primer, Chapman and Hall/CRC, 3rd edn, 2004
28. R. M. Balabin E. I. Lomakina J. Chem. Phys. 2009 131 074104
29. R. Z. Syunyaev R. M. Balabin J. Dispersion Sci. Technol. 2007 28 419 427
30. R. M. Balabin J. Dispersion Sci. Technol. 2008 29 457 464
31. B. Lavine J. Workman Anal. Chem. 2010 82 4699 4711
32. B. Lavine J. Workman Anal. Chem. 2008 80 4519 4531
33. B. Lavine J. Workman Anal. Chem. 2006 78 4137 4145
34. B. Lavine J. Workman Anal. Chem. 2004 76 3365 3372
35. P. V. Abdelnur L. S. Eberlin V. de Souza M. N. Eberlin Anal. Chem. 2008 80 7882 7886
36. L. Hejazi D. Ebrahimi M. Guilhaus D. B. Hibbert Anal. Chem. 2009 81 1450 1458
37. W. Reindl T. R. Northen Anal. Chem. 2010 82 3751 3755
38. S. Wold M. Sjöström L. Eriksson Chemom. Intell. Lab. Syst. 2001 58 109 130
39. R. Z. Syunyaev R. M. Balabin J. Dispersion Sci. Technol. 2008 29 1505 1511
40. I. G. Kaplan, Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials, Wiley, 1st edn, 2006
41. R. M. Balabin E. I. Lomakina Analyst 2011 136 1703 1711
42. S. S. So M. Karplus J. Med. Chem. 1996 39 1521 1530
43. R. M. Balabin J. Chem. Phys. 2009 131 154307
44. J. J. Voegel U. von Krosigk S. A. Benner J. Org. Chem. 1993 58 7542 7547
45. V. N. Vapnik, The Nature of Statistical Learning Theory, Springer-Verlag, New York, 1995
46. C. M. Bishop, Pattern Recognition and Machine Learning, Springer, 2007
47. R. M. Balabin E. I. Lomakina Phys. Chem. Chem. Phys. 2011 13 11710
48. R. Z. Safieva, private communication, 2010
49. R. Z. Syunyaev, private communication, 2009
50. I. Barman C.-R. Kong N. C. Dingari R. R. Dasari M. S. Feld Anal. Chem. 2010 82 9719 9726
51. L. O. Rodrigues J. P. Cardoso J. C. Menezes Biotechnol. Prog. 2008 24 432 435
52. H. Fan Y. Zhang G. Ren H. Luo Lubr. Eng. 2006 11 148 150
53. P. W. T. Krooshof G. J. Postma L. M. C. Buydens Anal. Chem. 2010 82 7000 7007
54. R. M. Balabin S. V. Smirnov Anal. Chim. Acta 2011 692 63
55. S. R. Gunn, Support Vector Machines for Classification and Regression, Technical Report, Image Speech and Intelligent Systems Research Group, University of Southampton, UK, 1997, http://www.isis.ecs.soton.ac.uk/isystems/ kernel/
56. J. A. K. Suykens, T. Van Gestel, J. De Brabanter, B. De Moor and J. Vandewalle, Least Squares Support Vector Machines, World Scientific, Singapore, 2002
57. R. M. Balabin R. Z. Safieva Energy Fuels 2011 25 2373
58. R. M. Balabin E. I. Lomakina R. Z. Safieva Fuel 2011 90 2007
59. J. G. Speight, The Chemistry and Technology of Petroleum, 4th edn, 2006
60. E. I. Lomakina, private communication, 2011