Alignment of breath sample data for database comparisons

Abstract

A method for synchronizing data for gas samples with volatile organic compounds. The data includes chromatographic data indicative of molecule retention times. The method includes identifying or selecting marker molecules and clustering the plurality of gas samples into a plurality of clusters according to a clustering criterion. Next, a first correction of retention time deviations is performed on the data for the gas samples between clusters by using the marker molecules as anchor points to provide a coarse reduction of retention time deviations between the data. Finally, a second correction of retention time deviations is performed on the data, so as to further reduce retention time deviations between the data. The method reduces significant retention time deviations to allow, e.g., breath sample fingerprints obtained by different equipment at different times to be compared in one database for use on a digital platform.