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    Method for identifying compounds in a chemical mixture
    1.
    发明授权
    Method for identifying compounds in a chemical mixture 有权
    鉴定化学混合物中化合物的方法

    公开(公告)号：US06581013B1

    公开(公告)日：2003-06-17

    申请号：US09629282

    申请日：2000-07-31

    申请人： D. Allen Annis ,  Mark Birnbaum ,  Seth N. Birnbaum ,  Andrew N. Tyler

    发明人： D. Allen Annis ,  Mark Birnbaum ,  Seth N. Birnbaum ,  Andrew N. Tyler

    IPC分类号： G01N3100

    CPC分类号： H01J49/0036

    摘要： A technique for automatically analyzing mass spectrographic data from mixtures of chemical compounds has a series of screens designed to eliminate or reduce incorrect peak identifications due to background noise, system resolution, system contamination, multiply charged ions and isotope substitutions. With such a technique, mass spectrograph data analysis may be greatly simplified by the identification of probable spurious signals, and analysis will become simpler and more accurate.

    摘要翻译： 用于自动分析化学化合物混合物的质谱数据的技术具有一系列屏幕，旨在消除或减少由于背景噪声，系统分辨率，系统污染，多电荷离子和同位素替代引起的不正确的峰识别。 通过这样的技术，可以通过识别可能的伪信号来大大简化质谱仪数据分析，并且分析将变得更简单和更准确。

    Method for identifying compounds in a chemical mixture
    2.
    发明授权
    Method for identifying compounds in a chemical mixture 有权
    鉴定化学混合物中化合物的方法

    公开(公告)号：US6147344A

    公开(公告)日：2000-11-14

    申请号：US233794

    申请日：1999-01-19

    申请人： D. Allen Annis ,  Mark Birnbaum ,  Seth N. Birnbaum ,  Andrew N. Tyler

    发明人： D. Allen Annis ,  Mark Birnbaum ,  Seth N. Birnbaum ,  Andrew N. Tyler

    IPC分类号： G01N27/62 ,  H01J49/02 ,  H01J49/04 ,  H01J49/00

    CPC分类号： H01J49/0036

    摘要： A technique for automatically analyzing mass spectrographic data from mixtures of chemical compounds is described consisting a series of screens designed to eliminate or reduce incorrect peak identifications due to background noise, system resolution, system contamination, multiply charged ions and isotope substitutions. The technique performs a mass spectrum operation on a control sample, producing a first group of output values. Next, perform a mass spectrographic operation on a sample to be analyzed, producing a second group of output values. Select a first m/z ratio for a material expected to be present in the mixture from a predetermined library of calculated mass spectrometer output spectrums and subtract the value of the control sample at the expected output value from the value of the analyzed sample, and compare the difference to a predetermined value. If the value is greater than the predetermined value thus indicating that the signal is above the background noise level, generating a record at that m/z value for an expected material. Performing the same mass spectrum operation several times to eliminate random noise and background contamination. Next, identify peak values that don't have the expected peak width or proper retention time for the separation method. Identify multiply charged ions by examining peak separation. Examine the m/z location of the expected material and compare intensity at the expected m/z location with the intensity at the next lower m/z recorded peak to identify peaks related to atomic isotope substitution. With such a technique, mass spectrograph data analysis may be greatly simplified by the identification of probable spurious signals, and analysis will become simpler and more accurate.

    摘要翻译： 描述了一种用于自动分析化学化合物混合物的质谱数据的技术，其包括一系列屏幕，其设计用于消除或减少由于背景噪声，系统分辨率，系统污染，多电荷离子和同位素取代引起的不正确的峰识别。 该技术对控制样品执行质谱操作，产生第一组输出值。 接下来，对要分析的样本执行质谱操作，产生第二组输出值。 从计算的质谱仪输出光谱的预定库中选择预期存在于混合物中的材料的第一m / z比，并从分析样品的值减去预期输出值的对照样品的值，并比较 与预定值的差。 如果该值大于预定值，从而指示信号高于背景噪声电平，则以预期材料的m / z值生成记录。 执行相同的质谱操作多次以消除随机噪声和背景污染。 接下来，确定不具有分离方法的预期峰宽或适当保留时间的峰值。 通过检查峰间距来识别多重带电离子。 检查预期材料的m / z位置，并将预期m / z位置处的强度与下一个较低m / z记录峰值处的强度进行比较，以确定与原子同位素替代相关的峰。 通过这样的技术，可以通过识别可能的伪信号来大大简化质谱仪数据分析，并且分析将变得更简单和更准确。