Sökning: "partial least squares projections to latent structures PLS"

Visar resultat 1 - 5 av 8 avhandlingar innehållade orden partial least squares projections to latent structures PLS.

  1. 1. A multivariate approach to characterization of drug-like molecules, proteins and the interactions between them

    Författare :Anton Lindström; Anna Linusson; Fredrik Almqvist; Anders Karlén; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinity; prediction; CAMD; principal component analysis PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; docking; geometry optimization; protein secondary structure characterization; implicit solvent; generalized-Born; Poisson-Boltzmann; molecular mechanics MM ; drug discovery; bindningsaffinitet; prediktion; dockning; geometrioptimering; sekundärstruktur; matematisk vattenmodel; generalized-Born; Poisson-Boltzmann; molekylmekanik MM ; läkemedelsdesign; principal komponent analys PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; Other chemistry; Övrig kemi;

    Sammanfattning : En sjukdom kan många gånger härledas till en kaskadereaktion mellan proteiner, co-faktorer och substrat. Denna kaskadreaktion blir många gånger målet för att behandla sjukdomen med läkemedel. För att designa nya läkemedelsmoleyler används vanligen datorbaserade verktyg. LÄS MER

  3. 2. Prediction of wood species and pulp brightness from roundwood measurements

    Författare :David Nilsson; Ulf Edlund; Michael Sjöström; Olav Kvalheim; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Design of Experiments; ISO brightness; Multivariate Image Analysis; Multivariate Modelling; NIR spectroscopy; Norway spruce; PCA; PLS; Roundwood; Scots pine; Organic chemistry; Organisk kemi;

    Sammanfattning : This thesis presents a number of studies, where a multivariate approach was taken to construct models that predict wood species and thermo mechanical pulp brightness from roundwood of Norway spruce and Scots pine. The first and second studies produced multivariate prediction models for wood species from the bark of spruce and pine. LÄS MER

  4. 3. Physico-chemical characteristics and quantitative structure-activity relationships of PCBs

    Författare :Patrik Andersson; Stephen Safe; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; polychlorinated biphenyls; PCBs; physico-chemical properties; statistical design; multivariate; PCA; PLS; biomagnification; BMF; bioassay; CYP1A; SAR; QSAR; REPs; risk assessment; Chemistry; Kemi; Chemistry; Kemi;

    Sammanfattning : The polychlorinated biphenyls (PCBs) comprise a group of 209 congeners varying in the number of chlorine atoms and substitution patterns. These compounds tend to be biomagnified in foodwebs and have been shown to induce an array of effects in exposed organisms. LÄS MER

  5. 4. Multivariate methods in tablet formulation

    Författare :Jon Gabrielsson; Michael Sjöström; Svante Wold; Torbjörn Lundstedt; Marc Brown; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Organic chemistry; PCA; statistical experimental design; multivariate design; PLS; excipients; direct compression; tablet formulation; robustness testing; Organisk kemi; Organic chemistry; Organisk kemi; organisk kemi; Organic Chemistry;

    Sammanfattning : This thesis describes the application of multivariate methods in a novel approach to the formulation of tablets for direct compression. It begins with a brief historical review, followed by a basic introduction to key aspects of tablet formulation and multivariate data analysis. LÄS MER

  7. 5. Characterization of PAH-contaminated soils focusing on availability, chemical composition and biological effects

    Författare :Magnus Bergknut; Mats Tysklind; Dag Broman; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; polycyclic aromatic hydrocarbons; PAHs; availability; bioavailability; chemical analysis; characterization; GC-TOFMS; bioassay; toxicity; biological testing; multivariate methods; PCA; PLS; Environmental chemistry; Miljökemi;

    Sammanfattning : The risks associated with a soil contaminated by polycyclic aromatic hydrocarbons (PAHs) are generally assessed by measuring individual PAHs in the soil and correlating the obtained amounts to known adverse biological effects of the PAHs. The validity of such a risk estimation is dependent on the presence of additional compounds, the availability of the compounds (including the PAHs), and the methods used to correlate the measured chemical data and biological effects. LÄS MER