Search: onr:"swepub:oai:DiVA.org:umu-12380" >
OPLS methodology fo...
-
Gabrielsson, JonUmeå universitet,Kemiska institutionen
(author)
OPLS methodology for analysis of pre-processing effects on spectroscopic data
- Article/chapterEnglish2006
Publisher, publication year, extent ...
-
Elsevier BV,2006
-
printrdacarrier
Numbers
-
LIBRIS-ID:oai:DiVA.org:umu-12380
-
https://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-12380URI
-
https://doi.org/10.1016/j.chemolab.2006.03.013DOI
Supplementary language notes
-
Language:English
-
Summary in:English
Part of subdatabase
Classification
-
Subject category:ref swepub-contenttype
-
Subject category:art swepub-publicationtype
Notes
-
Pre-processing of spectroscopic data is commonly applied to remove unwanted systematic variation. Possible loss of information and ambiguity regarding discarded variation are issues that complicate pre-treatment of data. In this paper, OPLS methodology is applied to evaluate different techniques for pre-processing of spectroscopic data gathered from a batch process. The objective is to present a rational scheme for analysis of pre-processing in order to understand the influence and effect of pre-treatment.O2PLS uses linear regression to divide the systematic variation in X and Y into three parts; one part with joint X–Y covariation, i.e. related to both X and Y, one part of X with Y-orthogonal variation and one part of Y with X-orthogonal variation.All of the investigated pre-treatment methods removed an additive baseline as expected. In the analysis of raw and differentiated data variation associated with the baseline was found in the Y-orthogonal part of X. Orthogonal information was also found in Y, which suggests that this pre-processing procedure not only removed variation. This would have been more difficult to detect without the O2PLS model since both raw and differentiated data must be analysed simultaneously.Development of a knowledge based strategy with OPLS methodology is an important step towards eliminating trial and error approaches to pre-processing.
Subject headings and genre
Added entries (persons, corporate bodies, meetings, titles ...)
-
Jonsson, HansUmeå universitet,Kemiska institutionen
(author)
-
Airiaub, Christian
(author)
-
Schmidt, Bernd
(author)
-
Escott, Richard
(author)
-
Trygg, JohanUmeå universitet,Kemiska institutionen,Computational Life Science Cluster (CLiC)(Swepub:umu)jotr0001
(author)
-
Umeå universitetKemiska institutionen
(creator_code:org_t)
Related titles
-
In:Chemometrics and Intelligent Laboratory Systems: Elsevier BV84:1-2, s. 153-80169-7439
Internet link
Find in a library
To the university's database