| Advantages of soft versus hard constraints in self-modeling curve resolution problems. Penalty alternating least squares (P-ALS) extension to multi-way problems. | |
| | |
MedLine Citation:
|
PMID: 18284796 Owner: NLM Status: MEDLINE |
Abstract/OtherAbstract:
|
An extension to the penalty alternating least squares (P-ALS) method, called multi-way penalty alternating least squares (NWAY P-ALS), is presented. Optionally, hard constraints (no deviation from predefined constraints) or soft constraints (small deviations from predefined constraints) were applied through the application of a row-wise penalty least squares function. NWAY P-ALS was applied to the multi-batch near-infrared (NIR) data acquired from the base catalyzed esterification reaction of acetic anhydride in order to resolve the concentration and spectral profiles of l-butanol with the reaction constituents. Application of the NWAY P-ALS approach resulted in the reduction of the number of active constraints at the solution point, while the batch column-wise augmentation allowed hard constraints in the spectral profiles and resolved rank deficiency problems of the measurement matrix. The results were compared with the multi-way multivariate curve resolution (MCR)-ALS results using hard and soft constraints to determine whether any advantages had been gained through using the weighted least squares function of NWAY P-ALS over the MCR-ALS resolution. |
| | |
Authors:
|
Selena Richards; Robert Miller; Paul Gemperline |
Related Documents
:
|
6662356 - The relevance of a staff-oriented approach in consultation psychiatry: a preliminary st... 20160866 - Optimization techniques in molecular structure and function elucidation. 9555956 - Enhanced detection of lipoprotein lipase by combining immunoprecipitation with western ... 8556696 - Approaches to the nutritional support of the older patient. 10209786 - Communication as social engagement: implications for interactions between deaf and hear... 1285136 - The surveillance of communicable disease in the european community. |
Publication Detail:
|
Type: Journal Article; Research Support, Non-U.S. Gov't; Research Support, U.S. Gov't, Non-P.H.S. |
Journal Detail:
|
Title: Applied spectroscopy Volume: 62 ISSN: 0003-7028 ISO Abbreviation: Appl Spectrosc Publication Date: 2008 Feb |
Date Detail:
|
Created Date: 2008-02-20 Completed Date: 2008-04-03 Revised Date: - |
Medline Journal Info:
|
Nlm Unique ID: 0372406 Medline TA: Appl Spectrosc Country: United States |
Other Details:
|
Languages: eng Pagination: 197-206 Citation Subset: IM |
Affiliation:
|
Department of Biomolecular Medicine, Division of Surgery, Oncology, Reproductive Biology, and Anaesthetics, Faculty of Medicine, Imperial College London, Sir Alexander Fleming Building, South Kensington, London SW 7 2AZ, United Kingdom. |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
1-Butanol
/
chemistry Acetic Anhydrides / chemistry Computer Simulation Data Interpretation, Statistical* Models, Chemical* Models, Statistical Pyridines / chemistry Spectroscopy, Near-Infrared / methods* |
| Chemical | |
Reg. No./Substance:
|
0/Acetic Anhydrides; 0/Pyridines; 108-24-7/acetic anhydride; 110-86-1/pyridine; 71-36-3/1-Butanol |
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: Reproducibility of Fourier transform infrared spectra of compost, municipal solid waste, and landfil...
Next Document: Fabrication and elimination of PTAA/P4VP layer-by-layer films.