| 1. |
- Champagne, M, et al.
(författare)
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The use of orthogonal signal correction to improve NIR readings of pulp fibre properties
- 2001
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Ingår i: Pulp & Paper-Canada. - 0316-4004. ; 102:4, s. 41-3
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Tidskriftsartikel (refereegranskat)abstract
- In 1999 Tembec Industries and the National Renewal Energy Laboratories worked together in developing a methodology to use Near-infrared (NIR). Technology of in-house pulp fibre quality properties Q99 and Q97. The initial results with dry samples of pulp were encouraging. the wet samples results were initially disappointing using the standard chemometric techniques. Svante Wold developed a new chemometric method called Orthogonal Signal correction (OSC), which was used to obtain a good correction of Q99 in the wet pulp samples.
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| 2. |
- Eriksson, Lennart, et al.
(författare)
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Multi- and Megavariate Data Analysis : Part II: Advanced Applications and Method Extensions
- 2006
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Bok (refereegranskat)abstract
- This second volume has two parts, the first with specialized applications of multi- and mega-variate analysis, namely:QSAR (quantitative structure-activity relationships) describes how series of molecular structures can be translated to quantitative data and how these data then are used to model and predict biological activity measurements made on the corresponding molecules. Chapters on how the QSAR concept applies in peptide QSAR, lead finding and optimization, combinatorial chemistry, and chem-and bio-informatics, are included.The multi- and megavariate analysis of “omics” data, has a special chapter, i.e., data from metabonomics, proteomics, genomics and other areas.Then follow six chapters on extensions of the basic projection methods (PCA and PLS):Orthogonal PLS (OPLS) showing how a PLS model can be “rotated” so that all y-related information appears in the first component, which facilitates the model interpretation.Hierarchical modeling, both PC and PLS, allowing variables of different types to be handled in separate blocks, which greatly simplifies the handling of datasets with very many variables.Non-linear PLS describes various approaches to the modeling of non-linear relationships between predictors X and responses Y.The Image Analysis chapter shows how multivariate analysis applies to the analysis of series of digital images.Data Mining and Integration has a discussion of how to get useful information out of large and complicated data sets, and how to manage and organize data in complex investigations.The second volume ends with a chapter on preference and sensory data, followed by an appendix summarizing the multivariate approach, statistical notes, and references.
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| 3. |
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| 4. |
- Wikström, Conny, et al.
(författare)
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Multivariate process and quality monitoring applied to an electrolysis process. : Part II - Multivariate time-series analysis of lagged latent variables
- 1998
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Ingår i: Chemometrics and Intelligent Laboratory Systems. - 0169-7439. ; 42:1-2, s. 233-240
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Tidskriftsartikel (refereegranskat)abstract
- Multivariate time series analysis is applied to understand and model the dynamics of an electrolytic process manufacturing copper. Here, eight metal impurities were measured, twice daily, over a period of one year, to characterize the quality of the copper. In the data analysis, these eight variables were summarized by means of principal component analysis PCA.. Two principal component PC.scores were sufficient to well summarize the eight measured variables R2s0.67.. Subse-quently, the dynamics of these PC-scores latent variables.were investigated using multivariate time series analysis, i.e., par-tial least squares PLS.modelling of the lagged latent variables. Stochastic models of the auto-regressive moving average ARMA.family were appropriate for both PC-scores. Hence, the dynamics of both scores make the exponentially weighted moving average EWMA.control chart suitable for process monitoring.
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| 5. |
- Wikström, Conny, et al.
(författare)
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Multivariate process and quality monitoring applied to an electrolysis process. : Part I - Process supervision with multivariate control charts
- 1998
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Ingår i: Chemometrics and Intelligent Laboratory Systems. - 0169-7439. ; 42, s. 221-231
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Tidskriftsartikel (refereegranskat)abstract
- Multivariate statistical process control MSPC.is applied to an electrolysis process. The process produces extremely pure copper, and to monitor its quality the levels of eight metal impurities were recorded twice a day. These quality data are analysed adopting an 1. ‘intuitive’ univariate approach, and 2. with multivariate techniques. It is demonstrated that the univariate analysis gives confusing results with regards to outlier detection, while the multivariate approach identifies two types of outliers. Moreover, it is shown how the results from the multivariate principal component analysis PCA.method can be displayed graphically in multivariate control charts. Multivariate Shewhart, cumulative sum CUSUM.and exponentially weighted moving average EWMA.control charts are used and compared. Also, an informationally powerful control chart, the simultaneous scores monitoring and residual tracking SMART.chart, is introduced and used.
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| 6. |
- Wold, Svante, et al.
(författare)
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Batch process modeling and MSPC
- 2009. - 2
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Ingår i: Comprehensive chemometrics. - Amsterdam : Elsevier. - 9780444641663 - 9780444527028 - 9780444641656 ; , s. 305-332
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Bokkapitel (övrigt vetenskapligt/konstnärligt)abstract
- Batch-wise manufacturing (applied in fermentation, cell culturing, and chemical synthesis), gives rise to three-way data arrays when several process variables are measured on the process at regular intervals. The same data structure results from in pharmacokinetics and metabonomics, when data profiles of are taken from individuals at specified intervals.The modeling approaches of three-way batch data for the purpose of understanding, fault detection, control, and prediction, fall in two broad categories,1. using summarizing variables such as discrete features from the trajectories – landmark points (e.g., peak temp., slopes, times in various phases, etc.), and then forming a batchwise X matrix from these and analyzing by regular PCA/PLS;2. unfolding the three way array of batch data into a two way matrix (can be done in several ways), followed by PCA/PLS of the two way array to extract an efficient feature set – i.e. latent variables.The established approaches of batch data analysis are reviewed and illustrated by three examples, of yeast production, nylon manufacturing, and of a drying process step.
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| 7. |
- Adlerberth, Ingegerd, 1959, et al.
(författare)
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Adhesins of Escherichia coli associated with extra-intestinal pathogenicity confer binding to colonic epithelial cells.
- 1995
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Ingår i: Microbial pathogenesis. - 0882-4010. ; 18:6, s. 373-85
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Tidskriftsartikel (refereegranskat)abstract
- Escherichia coli adhesins are virulence factors in intestinal and extra-intestinal infections, but their role in normal intestinal colonization has not been defined. We investigated the intestinal adherence of E. coli with Dr hemagglutinin, S fimbriae, CFA/I or CFA/II, using freshly isolated ileal or colonic enterocytes and cells from the human colonic cell line HT-29. E. coli with S-fimbrial adhesins (Sfa I or Sfa II), P or type 1 fimbriae, adhered in a non-polarized manner, and in similar numbers to colonic and ileal enterocytes. S fimbriae of the variety Sfa II (originating from a meningitis isolate), mediated a stronger binding than Sfa I (of uropathogenic origin). Strains expressing Dr hemagglutinin adhered preferentially to the brush borders, slightly better to colonic than ileal enterocytes. Strains expressing CFA/I or II adhered to colonic and ileal enterocytes, although brush border adherence was predominantly observed with ileal cells. Binding to HT-29 cells paralleled binding to colonic enterocytes for all adhesin specificities except CFA/I. The results suggest that Dr hemagglutinin, P-, type 1- and S-fimbrial adhesins mediate binding to both colonic and ileal enterocytes. These specificities may contribute to the establishment of E. coli in the intestinal microflora, which precedes their spread to extra-intestinal sites.
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| 8. |
- Andersson, Per M, et al.
(författare)
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Comparison between physicochemical and calculated molecular descriptors
- 2000
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Ingår i: Journal of Chemometrics: Special Issue: Proceedings of the SSC6, August 1999, HiT/TF, Norway . Issue Edited by Kim Esbensen. ; 14:5-6, s. 629-42
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Tidskriftsartikel (refereegranskat)abstract
- It has earlier been proven that measured physicochemical properties are useful in the selection of building blocks for combinatorial chemistry as well as for investigation of the scope and limitations of organic reactions. However, measured physicochemical properties are only available for small subsets of reagents, starting materials or building blocks; therefore it is necessary to use calculated descriptors and it is essential that the descriptors are relevant. The objective was to investigate whether three different descriptor data sets contained similar information about the chemical structure, with the major aim to investigate whether calculated descriptors contain similar information as experimental data. A total of 205 heterogeneous primary amines were characterized using three different data sets of molecular descriptor variables. The first set consisted of four physicochemical variables compiled from the literature and commercially available chemicals in chemical catalogues. From these four descriptors together with molecular weight, three additional descriptors could be calculated, resulting in a total of eight descriptor variables in the first data set. The second data set consisted of 81 calculated molecular descriptor variables relating to size, connectivity, atom count, topology and electrotopology indices. The third data set consisted of 10 semi-empirical variables (AM1). All the calculated variables were generated using the software Tsar 3.11. The descriptor variable sets were compared using principal component analysis (PCA) and partial least squares projections to latent structures (PLS). The following result shows that the different descriptor sets do contain similar latent information and that the different types of calculated variables do correlate well with the experimental data, making them suitable to use for e.g. combinatorial library design.
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| 9. |
- Andersson, Per M, et al.
(författare)
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Strategies for subset selection of parts of an in-house chemical library
- 2001
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Ingår i: Journal of Chemometrics. - : Wiley. - 0886-9383. ; 15:4, s. 353-69
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Tidskriftsartikel (refereegranskat)abstract
- When a company decides to perform biological testing of their in-house library, i.e. compounds which have been synthesized or purchased over the years, it is usually not feasible or desirable to test all of them using e.g. high-throughput screening (HTS). The limitation is the usually high number of compounds to test (104-106) leading to practical limitations and high costs in terms of both material costs and disposal considerations. Therefore it is often desirable to make a selection of which compounds to include in the biological testing. A challenge is how to make this selection in order to cover the structural space of the in-house library as well as possible. Here we present and discuss different selection strategies based mainly on statistical molecular design (SMD). These methods require different prior information about the compounds under investigation, e.g. characterization of the chemical structure, affinity/biological activity data or neither of these. Which method to be used is largely problem-dependent, i.e. the composition and origin of the library, and hence the structural space, are of great importance. Chemical and biological knowledge about the system under investigation should as far as possible be considered when making the final decision on which method to apply.
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| 10. |
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