Systems and methods for topographic analysis

摘要

The systems and methods described herein provide a scientific and analytical basis for the following: (a) collective interpretation of the entire spectrum of chromatographic data, e.g., GC×GC two-dimensional data, with capability of operating at multi-resolution over bigger or smaller sub-regions of the two-dimensional data, (b) given two or more samples that are from the same source, and some samples from clearly different sources, quantitatively estimate where the fingerprint of the source lies, (c) given a source signature template, an unknown sample can be compared to decide whether it is related to, and if so, to what degree, to this source, and (d) given two source signature templates, the templates can be compared to determine how related is one source to the other.

主权项

1. A method for comparing samples, each having a plurality of compounds, comprising:
receiving a reference dataset representing a relative separation of a plurality of compounds included in a reference sample; receiving a target dataset representing a relative separation of a plurality of compounds included in a target sample; creating a reference topography map based on the reference dataset, wherein the reference topography map has topographic variations and includes a plurality of peaks representing one or more compounds; creating a target topography map based on the target dataset, wherein the target topography map has topographic variations and includes a plurality of peaks representing one or more compounds; identifying peak information for each peak in the reference topography map and the target topography map, wherein peak information for each peak includes at least one of a peak height, a peak location, a peak volume, and a peak order; calculating a comparison metric for each pair of corresponding peaks in the reference topography map and the target topography map based on the identified peak information; generating a similarity partition based on the calculated comparison metrics that represents a similarity in topographic variations between the reference topography map and the target topography map; and generating a dissimilarity partition based on the calculated comparison metrics that represents a dissimilarity in topographic variations between the reference topography map and the target topography map.