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Visar resultat 1 - 5 av 136 avhandlingar som matchar ovanstående sökkriterier.

  1. 1. Computational infrared spectroscopy : Calculation of the amide I absorption of proteins

    Författare :Cesare Michele Baronio; Andreas Barth; Sander Woutersen; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; infrared spectroscopy; FTIR; simulation; calculation; amide I; transition dipole coupling; F matrix; protein; amyloid β; oligomers; β-helix; Biophysics; biofysik;

    Sammanfattning : Infrared spectroscopy is an important technique that allows to retrieve structural information from the analysis of absorption spectra. The main application of infrared spectroscopy within life science is the study of the amide I band, which is correlated with protein backbone conformation and, consequently, with the secondary structure of proteins. LÄS MER

  3. 2. Infrared and Photoelectron Spectroscopic Studies of Adsorbates on Solid Surfaces: Experiments and DFT Calculations

    Författare :Jakob Blomquist; Kemisk fysik; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; magnetic resonance; supraconductors; magnetic and optical properties; electrical; Solid Surfaces; Chemistry; Kemi; Condensed matter:electronic structure; FTIR spectroscopy; DFT Cluster calculations; Anharmonicity; Photoelectron spectroscopy; relaxation; spectroscopy; Kondenserade materiens egenskaper:elektronstruktur; egenskaper elektriska; magnetiska och optiska ; supraledare; magnetisk resonans; spektroskopi; Surface and boundary layery chemistry; Ytkemi; gränsskikt;

    Sammanfattning : In general, the more complex and real a system is, with all its interactions with solvents and contaminations etc., the harder it is to accurately model it and reproduce the experimental results by calculations. LÄS MER

  4. 3. Improving interpretation by orthogonal variation : Multivariate analysis of spectroscopic data

    Författare :Hans Stenlund; Johan Trygg; Tom Fearn; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; OPLS; PLS; Multivariate Analysis; Orthogonal variation; Chemometrics; hyperspectral images; FTIR; NIR; spectroscopy; Chemistry; Kemi;

    Sammanfattning : The desire to use the tools and concepts of chemometrics when studying problems in the life sciences, especially biology and medicine, has prompted chemometricians to shift their focus away from their field‘s traditional emphasis on model predictivity and towards the more contemporary objective of optimizing information exchange via model interpretation. The complex data structures that are captured by modern advanced analytical instruments open up new possibilities for extracting information from complex data sets. LÄS MER

  5. 4. Studies of second coordination sphere effects and metal variations on [FeFe]-hydrogenase mimics

    Författare :Holly J. Redman; Gustav Berggren; Pickett Chris; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; hydrogenases; synthesis; inorganic chemistry; molecular biomimetics; spectroscopy; FTIR; cyclic voltammetry; catalysis; Chemistry with specialization in Molecular Biomimetics; Kemi med inriktning mot molekylär biomimetik;

    Sammanfattning : Mitigation of climate change motivates researchers to explore hydrogen as a potential energy carrier. Unfortunately, widespread use of hydrogen as an energy carrier is limited by numerous challenges in its production, including high energy consumption; high economic cost; current reliance on rare metals such as platinum. LÄS MER

  7. 5. Fourier Transform Infrared Spectroscopy in Industrial Hygiene Applications : Assessment of Emissions from and Exposures in Wood Processing Industries

    Författare :Urban Svedberg; Christer Edling; Bo Galle; Hans-Erik Högberg; Nils Plato; Uppsala universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Medicine; FTIR; Exposure; Emission; Saw mills; Wood pellets; Tracer gas; Monoterpenes; Hexanal; Carbon monoxide; Open path FTIR; Medicin; Dermatology and venerology; clinical genetics; internal medicine; Dermatologi och venerologi; klinisk genetik; invärtesmedicin;

    Sammanfattning : This thesis evaluates the use of Fourier Transform Infrared Spectroscopy (FTIR) as an approach to the increasingly difficult air sampling challenges within the field of occupational and environmental hygiene. The application of FTIR is exemplified by the assessment of emissions from and exposures in the sawmill and pellet industries. LÄS MER