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    • 6. 发明申请
    • SYSTEM AND METHODS FOR NON-TARGETED PROCESSING OF CHROMATOGRAPHIC DATA
    • 用于非定向处理色谱数据的系统和方法
    • WO2005062844A2
    • 2005-07-14
    • PCT/US2004/042876
    • 2004-12-17
    • ICORIA, INC.WINFIELD, StephanieHAAS, William, DavidCOFFIN, Marie
    • WINFIELD, StephanieHAAS, William, DavidCOFFIN, Marie
    • G01N33/48G01N33/50G06F19/00
    • G06F19/24
    • Methods are provided for non-targeted processing of hyphenated chromatographic data, such that even when the data represent a complex mixture of unknown components, a comprehensive number of the components are detected with minimal information loss and introduction of error. Processing hyphenated chromatographic data by the present methods is compatible with use of subsequent algorithms for chromatographic information extraction, and enhances the accuracy of a subsequent peak/component picking program. The present methods comprise subjecting data collected using a hyphenated chromatographic technique like GC-MS or LC-MS, i.e., data having a continuous or non-discrete dimension (e.g. mass ) to an algorithm that organizes the data into discrete groups (clusters) of the continuous dimension. Grouping using the present methods results in consecutive clusters of continuous dimensions having varying width less than or equal to that of the instrument resolution window. The present methods result in a decreased rate of error relative to the traditional approach.
    • 提供了用于非目标处理连字色谱数据的方法,使得即使数据表示未知组分的复杂混合物,也会以最少的信息丢失和误差的引入来检测综合数量的组分。 通过本方法处理连字色谱数据与使用随后的色谱信息提取算法兼容,并提高随后的峰值/分量拾取程序的精度。 本方法包括使用连带色谱技术如GC-MS或LC-MS收集的数据,即具有连续或非离散维度(例如质量)的数据到将数据组织成离散组(簇)的算法 连续维度。 使用本方法进行分组会导致具有小于或等于仪器分辨率窗口宽度的不同宽度的连续尺寸的连续簇。 目前的方法导致了相对于传统方法的误差率。