Sökning: "chemometrics"

Visar resultat 1 - 5 av 47 avhandlingar innehållade ordet chemometrics.

  1. 1. Chemometrics : Unravelling information from complex data generated by modern instruments

    Författare :Pedro F. M. de Sousa; Magnus Åberg; Johan Trygg; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; Chemometrics; Chromatography; Mass spectrometry; DIA; PCA; PLS; Experimental Design; DNA; adductomics; Analytical Chemistry; analytisk kemi;

    Sammanfattning : Chemometrics is a discipline dedicated to solving problems arising from complicated analytical systems, combining statistics, mathematics, and computational programming languages.This thesis is based on the work developed in four scientific projects published as papers in scientific journals. LÄS MER

  3. 2. Synergies between Chemometrics and Machine Learning

    Författare :Rickard Sjögren; Johan Trygg; Olivier Cloarec; Ola Spjuth; Umeå universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES; NATURAL SCIENCES; computational science; machine learning; chemometrics; multivariate data analysis; design of experiments; data science; beräkningsvetenskap; maskininlärning; kemometri; multivariat dataanalys; experimentdesign;

    Sammanfattning : Thanks to digitization and automation, data in all shapes and forms are generated in ever-growing quantities throughout society, industry and science. Data-driven methods, such as machine learning algorithms, are already widely used to benefit from all these data in all kinds of applications, ranging from text suggestion in smartphones to process monitoring in industry. LÄS MER

  4. 3. Variance Reduction in Analytical Chemistry : New Numerical Methods in Chemometrics and Molecular Simulation

    Författare :K. Magnus Åberg; Sven P. Jacobsson; Richard G. Brereton; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; chemometrics; pulse-coupled neural networks; peak alignment; class separability; molecular dynamics; Monte Carlo; expanded ensembles; free energy; Analytical chemistry; Analytisk kemi;

    Sammanfattning : This thesis is based on five papers addressing variance reduction in different ways. The papers have in common that they all present new numerical methods. LÄS MER

  5. 4. Aspects of Optimisation of Separation of Drugs by Chemometrics

    Författare :Valérie Harang; Douglas Westerlund; Sven P. Jacobsson; Bo Karlberg; Uppsala universitet; []
    Nyckelord :MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutical chemistry; optimisation; separation; chemometrics; high performance liquid chromatography; electrodriven techniques; microemulsion electrokinetic chromatography; statistical experimental design; molecular modelling; chiral separation; cellobiohydrolase; Farmaceutisk kemi; Pharmaceutical chemistry; Farmaceutisk kemi;

    Sammanfattning : Statistical experimental designs have been used for method development and optimisation of separation. Two reversed phase HPLC methods were optimised. LÄS MER

  7. 5. Development of Protocols for Metabolomics in Biomedical Research using Chemometrics

    Författare :Anders Danielsson; Centrum för analys och syntes; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; mass spectrometry; gas chromatography; design of experiments; Metabolomics; chemometrics; diabetes; metabolism; multivariate analysis;

    Sammanfattning : Metabolomics is a rapidly growing research field. It aims for quantification of all the metabolites in a biological sample such as plasma, saliva, cerebrospinal fluid or cells. LÄS MER