System and method for detecting structural change of a molecule or its environment with NMR spectroscopy

    公开(公告)号:US11821863B2

    公开(公告)日:2023-11-21

    申请号:US17248591

    申请日:2021-01-29

    IPC分类号: G01N24/08

    CPC分类号: G01N24/087

    摘要: A system, method and computer program product for detecting indicators for structural changes of NMR active test molecules in a test sample, or indicators for structural changes of the environment of said test molecules in relation to a reference molecule. Initial local similarity values are obtained, using a similarity function and representing a local similarity between a reference spectrum and a test spectrum within corresponding similarity regions (SRR, SRT). The initial local similarity values represent a similarity map (SM1) in which contours of a first shape type are indicators (I1) for structural changes of the test molecule, and in which contours of a second shape type are indicators (I2) for structural changes of the environment of said test molecule in relation to the reference molecule.

    SYSTEM AND METHOD FOR DETECTING STRUCTURAL CHANGE OF A MOLECULE OR ITS ENVIRONMENT WITH NMR SPECTROSCOPY

    公开(公告)号:US20210262957A1

    公开(公告)日:2021-08-26

    申请号:US17248591

    申请日:2021-01-29

    IPC分类号: G01N24/08

    摘要: A system, method and computer program product for detecting indicators for structural changes of NMR active test molecules in a test sample, or indicators for structural changes of the environment of said test molecules in relation to a reference molecule. Initial local similarity values are obtained, using a similarity function and representing a local similarity between a reference spectrum and a test spectrum within corresponding similarity regions (SRR, SRT). The initial local similarity values represent a similarity map (SM1) in which contours of a first shape type are indicators (I1) for structural changes of the test molecule, and in which contours of a second shape type are indicators (I2) for structural changes of the environment of said test molecule in relation to the reference molecule.