Performance and validation of MCR-ALS with quadrilinear constraint in the analysis of noisy datasets

Chemometrics and Intelligent Laboratory Systems

Volumn 135, Issue , 2014, Pages 223-234

  Malik, Amrita ^a   Tauler, Roma ^a  

^a INSTITUTE OF ENVIRONMENTAL ASSESSMENT AND WATER RESEARCH   (Spain)

Author keywords

Four way datasets; MCR ALS; MLPCA; Noisy data; Quadrilinear constraint

Indexed keywords

ALGORITHM; ANALYTICAL ERROR; ARTICLE; BILINEAR DATASET; COMPARATIVE STUDY; COMPUTER SIMULATION; CONSTANT PROPORTIONAL NOISE; CONSTANTS AND COEFFICIENTS; DATA BASE; HETEROSCEDASTIC NOISE; HOMOSCEDASTIC NOISE; MAXIMUM PRINCIPAL COMPONENT ANALYSIS; MULTIVARIATE CURVE RESOLUTION ALTERNATING LEAST SQUARE ANALYSIS; NOISE; NOISE MEASUREMENT; NORMAL DISTRIBUTION; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; PROCESS OPTIMIZATION; QUADRILINEAR CONSTRAINT; QUADRILINEAR DATASET; QUALITY CONTROL; SIMILARITY ANGLE; SIMILARITY COEFFICIENT; STATISTICAL ANALYSIS; STATISTICAL MODEL; STATISTICAL PARAMETERS; TRILINEAR DATASET; UNCERTAINTY; VALIDATION PROCESS;

EID: 84902113741     PISSN: 01697439     EISSN: 18733239     Source Type: Journal    
DOI: 10.1016/j.chemolab.2014.04.002     Document Type: Article

References (25)

1. Tauler R., Maeder M., de Juan A. Comprehensive Chemometrics: Chemical and Biochemical Data Analysis 2009, 2:473-505. Elsevier, Amsterdam, (Chapter 2.24). S.D. Brown, R. Tauler, B. Walczak (Eds.).
2. Tauler R. Multivariate curve resolution applied to second order data. Chemometr. Intell. Lab. Syst. 1995, 30:133-146.
3. Tauler R., Marques I., Casassas E. Multivariate curve resolution applied to three-way trilinear data: study of a spectrofluorimetric acid-base titration of salicylic acid at three excitation wavelengths. J. Chemometr. 1998, 12:55-75.
4. 3 pollution in Barcelona. Anal. Bioanal. Chem. 2011, 399:2015-2029.
5. Tauler R., Smilde A., Kowalski B. Selectivity, local rank, 3-way data analysis and ambiguity in multivariate curve resolution. J. Chemometr. 1995, 9:31-58.
6. Jaumot J., Gargallo R., de Juan A., Tauler R. A graphical user-friendly interface for MCR-ALS: a new tool for multivariate curve resolution in MATLAB. Chemometr. Intell. Lab. Syst. 2005, 76:101-110.
7. de Juan A., Tauler R. Comparison of three-way resolution methods for non-trilinear data sets. J. Chemometr. 2001, 15:749-771.
8. Peré-Trepat E., Ginebreda A., Tauler R. Comparison of different multiway methods for the analysis of geographical metal distributions in fish, sediments and river waters in Catalonia. Chemometr. Intell. Lab. Syst. 2007, 88:69-83.
9. Alier M., Tauler R. Multivariate curve resolution of incomplete data multisets. Chemometr. Intell. Lab. Syst. 2013, 127:17-28.
10. Malik A., Tauler R. Extension and application of multivariate curve resolution-alternating least squares to four-way quadrilinear data-obtained in the investigation of pollution patterns on Yamuna River, India-a case study. Anal. Chim. Acta. 2013, 794:20-28.
11. Quackenbush J. Computational analysis of microarray data. Nat. Rev. Genet. 2001, 2:418-427.
12. Wierling C.K., Steinfath M., Elge T., Schulze-Kremer S., Aanstad P., Clark M., Lehrach H., Herwig R. Simulation of DNA array hybridization experiments and evaluation of critical parameters during subsequent image and data analysis. BMC Bioinforma. 2002, 3.
13. Nykter M., Aho T., Ahdesmäki M., Ruusuvuori P., Lehmussola A., Yli-Harja O. Simulation of microarray data with realistic characteristics. BMC Bioinforma. July 18 2006, 7:349.
14. Wentzell P.D., Hou S. Exploratory data analysis with noisy measurements. J. Chemometr. 2012, 26:264-281.
15. Wentzell P.D., Karakach T.K., Roy S., Martinez M.J., Allen C.P., Werner-Washburne M. Multivariate curve resolution of time course microarray data. BMC Bioinforma. 2006, 7:343.
16. Tauler R., Viana M., Querol X., Alastuey A., Flight R.M., Wentzell P.D., Hopke P.K. Comparison of the results obtained by four receptor modelling methods in aerosol source apportionment studies. Atmos. Environ. 2009, 43:3989-3997.
17. Dadashi M., Abdollahi H., Tauler R. Application of maximum likelihood multivariate curve resolution to noisy data sets 2013, 27:34-41.
18. Wentzell P.D., Andrews D.T., Hamilton D.C., Faber K., Kowalski B.R. Maximum likelihood principal component analysis. J. Chemometr. 1997, 11:339-366.
19. Wentzell P.D., Lohnes M.T. Maximum likelihood principal component analysis with correlated measurement errors: theoretical and practical considerations. Chemometr. Intell. Lab. Syst. 1999, 45:65-85.
20. Wentzell P.D. Other topics in soft-modelling: maximum likelihood-based soft-modelling methods. Comprehensive Chemometrics: Chemical and Biochemical Data Analysis 2009, 507-558. Elsevier Ltd., Amsterdam. S.D. Brown, R. Tauler, B. Walczak (Eds.).
21. Dadashi M., Abdollahi H., Tauler R. Maximum likelihood principal component analysis as initial projection step in multivariate curve resolution analysis of noisy data. Chemometr. Intell. Lab. Syst. 2012, 118:33-40.
22. Tauler R., Barcelo D. Multivariate curve resolution applied to liquid chromatography-diode array detection. Trends Anal. Chem. 1993, 12:319-327.
23. Smilde A., Bro R., Geladi P. Multi-way Analysis: Applications in the Chemical Sciences 2004, Wiley.
24. Terrado M., Barcelo D., Tauler R. Quality assessment of the multivariate curve resolution alternating least squares method for the investigation of environmental pollution patterns in surface water. Environ. Sci. Technol. 2009, 43:5321-5326.
25. Jaumot J., Tauler R. MCR-BANDS: a user friendly MATLAB program for the evaluation of rotation ambiguities in multivariate curve resolution. Chemometr. Intell. Lab. Syst. 2010, 103:96-107.