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OPLS methodology fo...
OPLS methodology for analysis of pre-processing effects on spectroscopic data
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- Gabrielsson, Jon (author)
- Umeå universitet,Kemiska institutionen
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- Jonsson, Hans (author)
- Umeå universitet,Kemiska institutionen
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Airiaub, Christian (author)
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Schmidt, Bernd (author)
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Escott, Richard (author)
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- Trygg, Johan (author)
- Umeå universitet,Kemiska institutionen,Computational Life Science Cluster (CLiC)
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(creator_code:org_t)
- Elsevier BV, 2006
- 2006
- English.
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In: Chemometrics and Intelligent Laboratory Systems. - : Elsevier BV. - 0169-7439. ; 84:1-2, s. 153-8
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- Multi-block strategies; Pre-processing; UV-data; OPLS; O2PLS; Batch process
Publication and Content Type
- ref (subject category)
- art (subject category)
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