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A METHOD, AN APPARATUS, AND A COMPUTER PROGRAM PRODUCT FOR IDENTIFYING METABOLITES FROM LIQUID CHROMATOGRAPHY-MASS SPECTROMETRY MEASUREMENTS
A METHOD, AN APPARATUS, AND A COMPUTER PROGRAM PRODUCT FOR IDENTIFYING METABOLITES FROM LIQUID CHROMATOGRAPHY-MASS SPECTROMETRY MEASUREMENTS
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机译:从液相色谱-质谱法测定代谢产物中鉴定代谢物的方法,装置和计算机程序产品
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摘要
The present invention relates to a method for identifying metabolites present in a set of samples. The method may include: (a) forming a plurality of peak-groups, wherein each peak-group comprises mass peaks representative of a specific ion in each chromatographic run; (b) forming a plurality of clusters, wherein each cluster comprises at least one peak-group of (a) each having similar chromatographic profiles; and (c) generating a list of metabolite predictions, wherein each metabolite prediction is selected from the plurality of clusters of (b).
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