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At first, all peak shapes were manually se … At first, all peak shapes were manually selected by eye at both peak selection step and peak assignment step to make a reference data set. The data set was manually annotated after database search process. Then data sets made by different values (cut off intesity=0, 1000, 5000, 10000, 50000, 100000 in peak detection step) without manual check at peak selection step were manually annotated after database search process. The selected value (5000) showed >90% coverage of metabolite annotation of the reference data set. lite annotation of the reference data set.
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