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Quality assessment of the results obtained by multivariate curve resolution analysis of multiple runs of gasoline blending processes

AuthorsJaumot, Joaquim ; Menezes, José C.; Tauler, Romà
KeywordsMultivariate curve resolution
Alternating least squares
Error propagation
Resampling methods
Feasible bands
Rotation ambiguities
Issue Date21-Nov-2006
PublisherJohn Wiley & Sons
CitationJournal of Chemometric 20(1-2): 54-67 (2006)
AbstractThis work presents a quality assessment study of the results obtained by multivariate curve resolution of multiple runs of gasoline blending processes. This evaluation is performed by noise propagation studies using resampling methods and by calculation of feasible bands due to rotational ambiguities. Results showed that combination of matrix augmentation and use of constraints strategies during alternating least squares optimization minimize both rotational ambiguities and error propagation effects in the resolved solutions. The proposed approach is tested for simulated and experimental data sets obtained in the study of blending processes of gasolines monitored by NIR spectroscopy.
Description14 pages, 6 figures, 4 tables.
Publisher version (URL)http://dx.doi.org/10.1002/cem.985
Appears in Collections:(IDAEA) Artículos
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