Two-step multivariate adaptive regression splines for modeling a quantitative relationship between gas chromatography retention indices and molecular descriptors

Journal of Chromatography A

Volumn 998, Issue 1-2, 2003, Pages 155-167

  Xu, Qing Song ^a   Massart, D L ^a   Liang, Yi Zeng ^b   Fang, Kai Tai ^c  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

^b CENTRAL SOUTH UNIVERSITY   (China)

^c HONG KONG BAPTIST UNIVERSITY   (Hong Kong)

Author keywords

Alkanes; Molecular descriptors; Multivariate adaptive regression splines; Regression analysis; Retention indices

Indexed keywords

COMPUTER SIMULATION; PARAFFINS; REGRESSION ANALYSIS;

RETENTION INDICES;

GAS CHROMATOGRAPHY;

ALKANE;

ANALYTIC METHOD; ARTICLE; GAS CHROMATOGRAPHY; MOLECULAR DYNAMICS; MOLECULAR MODEL; MULTIVARIATE LOGISTIC REGRESSION ANALYSIS; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; STATISTICAL ANALYSIS;

EID: 0038054208     PISSN: 00219673     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0021-9673(03)00604-6     Document Type: Article

References (23)

1. Kaliszan R. Quantitative Structure-Chromatographic Retention Relationships. 1987;Wiley, New York.
2. Amic D., Davidovic-Amic D., Trinajstic N. J. Chem. Inf. Comput. Sci. 35:1995;136.
3. Dias de Mello Castanho Amboni R., da Silva Junkes B., Yunes R.A., Fonseca Heinzen V.E. J. Mol. Struct. (Theochem). 586:2002;71.
4. Yan A., Hu Z. Anal. Chim. Acta. 433:2001;145.
5. Draper N.R., Smith H. Applied Regression Analysis. 1981;Wiley, New York.
6. Miller A. 2nd ed. Subset Selection in Regression. 1995;Chapman and Hall/Crc.
7. Goldberg D.E. Genetic Algorithms in Search, Optimization and Machine Learning. 1989;Addison-Wesley, New York.
8. Sutter J.M., Peterson T.A., Jurs P.C. Anal. Chim. Acta. 342:1997;113.
9. Despagne F., Massart D.L. Analyst. 123:1998;157.
10. Friedman J.H. Ann. Statistics. 19:1991;1.
11. De Veaux R.D., Psichcgios D.C., Ungar H. Comput. Chem. Eng. 17:1993;819.
12. Rogers D., Hopfinger A.J. J. Chem. Inf. Comput. Sci. 34:1994;854.
13. Fan Y., Shi L., Kohn K.W., Pommier Y., Weinstein J.N. J. Med. Chem. 44:2001;3254.
14. http://www.salford-systems.com, citations of MARS in the literature.
15. Du Y.P., Liang Y.Z., Wu C.J. Proceedings of the 8th Chinese Computers and Applied Chemistry Conference, Huangshan. 2001;147.
16. Kier L.B., Hall L.H. Molecular Connectivity in Chemistry and Drug Research. 1976;Academic Press, New York.
17. Kier L.B., Hall L.H. Devillers J., Balaban A.T. Topological Indices and Related Descriptors in QSAR and QSPR. 1999;Gordon and Breach Science, The Netherlands.
18. Randic M., Zupan J. J. Chem. Inf. Comput. Sci. 41:2001;550.
19. Schultz H.P. J. Chem. Inf. Comput. Sci. 29:1989;227.
20. Schultz H.P., Schultz E.B., Schultz T.P. J. Chem. Inf. Comput. Sci. 30:1990;27.
21. Xu L., Zhang W.J. Anal. Chim. Acta. 446:2001;477.
22. Hu C.Y., Xu L. J. Chem. Inf. Comput. Sci. 36:1996;82.
23. Geisser S. J. Am. Statist. Assoc. 70:1975;320.