Automatic identification of compounds in a sample mixture by means of NMR spectroscopy
    3.
    发明申请
    Automatic identification of compounds in a sample mixture by means of NMR spectroscopy 审中-公开
    通过NMR光谱自动鉴定样品混合物中的化合物

    公开(公告)号:US20050075797A1

    公开(公告)日:2005-04-07

    申请号:US10615416

    申请日:2003-07-07

    CPC分类号: G01R33/4625 Y10T436/24

    摘要: A process for quantitative and qualitative analysis for identifying compounds in a sample mixture involves the identification of a set of reference spectra selected according to a measured condition of the sample, which collectively define a composite spectrum which best matches a spectrum produced from the sample. The compounds associated with respective reference spectra of the identified set are the compounds that are determined to be likely to be present in the sample. Quantities of the compounds may be determined from the intensities of certain representative peaks associated with the compounds, relative to the intensity of a peak associated with a reference compound which is unaffected by the measured condition of the sample. A measured condition may be pH of the sample, for example, and an accurate measurement of pH can be obtained from the test spectrum. Thus, given a test spectrum of a sample and given a set of reference spectra, the process can identify and quantify compounds present in the sample. A process for producing reference spectra as a function of condition factor is also disclosed and a process for automatically pre-processing a spectrum from an NMR system is disclosed.

    摘要翻译: 用于鉴定样品混合物中化合物的定量和定性分析方法包括鉴定根据样品的测量条件选择的一组参考光谱,其共同定义与样品产生的光谱最佳匹配的复合光谱。 与鉴定的组的相应参考光谱相关的化合物是被确定为可能存在于样品中的化合物。 化合物的量可以从与化合物相关的某些代表性峰的强度相对于与不受样品测量条件影响的参考化合物相关的峰的强度来确定。 例如,测量条件可以是样品的pH,并且可以从测试光谱获得pH的精确测量。 因此,给定样品的测试光谱并给出一组参考光谱,该过程可以鉴定和定量样品中存在的化合物。 还公开了作为条件因子的函数产生参考光谱的方法,并且公开了从NMR系统自动预处理光谱的方法。