System and method for identifying unknown compounds using spectra pattern recognition
    2.
    发明授权
    System and method for identifying unknown compounds using spectra pattern recognition 有权
    使用光谱模式识别识别未知化合物的系统和方法

    公开(公告)号:US06947848B2

    公开(公告)日:2005-09-20

    申请号:US10333728

    申请日:2001-08-03

    CPC classification number: G01N21/35 G01N21/3563 G01N21/3577

    Abstract: A method of identifying and unknown compound comprises: (a) obtaining an absorption spectrum of the compound; (b) obtaining an absorbance value An(νn) wherein An is the absorption value at a wavenumber νn; (c) generating an array of values A′n(ν′n) wherein A′n(ν′n)=A′n(ν′n)−A″ where A″ is an absorbance value which is modified from the measured absorbance, such as Aavg where Aavg is the average of An(νn); (d) generating an array of values In(νn) by integrating A′n(ν′n) over a region of the spectrum; (e) normalizing the array of values In(νn) with values I′n(ν′n) obtained for a known compound. The system of this invention employs the above-described method in cooperation with a computer capable of receiving the absorption spectrum data and calculating values from the data using algorithms provided to the computer. The method and system of this invention may be used to identify unknown compounds for quality control, process control and other purposes.

    Abstract translation: 识别和未知化合物的方法包括:(a)获得化合物的吸收光谱; (b)获得吸光度值,其中A N是波数nu 的吸收值, / SUB>; (c)产生一个数组的阵列,其中A''n'(n''n avg 其中A平均值是平均值(nu> n N); (d)通过积分A'(n''n ); (e)用值I' (nu'n )对值的阵列进行归一化 >)。 本发明的系统与能够接收吸收光谱数据的计算机和使用提供给计算机的算法从数据中计算值的计算机配合使用上述方法。 本发明的方法和系统可以用于鉴定用于质量控制,过程控制和其它目的的未知化合物。

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