DOI: 10.4995/thesis/10251/77148
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Chemometric Approaches for Systems Biology

Abstract: The present Ph.D. thesis is devoted to study, develop and apply approaches commonly used in chemometrics to the emerging field of systems biology. Existing procedures and new methods are applied to solve research and industrial questions in different multidisciplinary teams. The methodologies developed in this document will enrich the plethora of procedures employed within omic sciences to understand biological organisms and will improve processes in biotechnological industries integrating biological knowledge… Show more

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Cited by 2 publications
(3 citation statements)
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“…With ideal, error-free data, the value of È is zero if the dot products x i Áx j exactly reproduce the correlation coefficients r ij . For a given case, the eigenvalues can be calculated after replacing ('imputing'; Karhunen, 2011;Folch-Fortuny et al, 2015) missing values in r = {r ij } by those computed, for example, from a least-squares solution. The minimum value of n can then be identified because it corresponds to the number of strong eigenvalues.…”
Section: Methods and Theorymentioning
confidence: 99%
“…With ideal, error-free data, the value of È is zero if the dot products x i Áx j exactly reproduce the correlation coefficients r ij . For a given case, the eigenvalues can be calculated after replacing ('imputing'; Karhunen, 2011;Folch-Fortuny et al, 2015) missing values in r = {r ij } by those computed, for example, from a least-squares solution. The minimum value of n can then be identified because it corresponds to the number of strong eigenvalues.…”
Section: Methods and Theorymentioning
confidence: 99%
“…This paper focuses on the generation of a PLS model based on its proven ability within industry to enable on-line predictions of off-line variables [47,48] and missing data. [18,19] Additionally two linear interpolation methods (linear and cubic splines) were applied to compare against the PLS model predictions.…”
Section: Wwwadvancedsciencenewscom Wwwbiotechnology-journalcommentioning
confidence: 99%
“…[9][10][11][12] The pioneering work by Wold et al (1987), [13] Nomikos and MacGregor (1994), [14] and Eriksson (1999) [15] has extended the fundamental principles of principal component analysis (PCA) and partial least squares (PLS) to enable direct comparison of batch-to-batch fermentation systems and the analysis of within batch variability. These techniques provide the necessary mathematical basis for on-line monitoring, [16] root cause analysis, [17] missing data algorithms, [18,19] and real-time control. [20][21][22] More recent advancements include the development of a MVDA tool kit to simplify the scale-up from ambr15 experiments to pilot-scale (300 L), resulting in shorter process development timelines and reduced costs.…”
mentioning
confidence: 99%