Granted Patent B2

US 8,175,816 · App. 13/084,999 · Granted May 8, 2012

Abstract

Claims (39)

1. A method of analyzing metabolomics data, comprising:

automatically receiving, in a database, a three-dimensional data set of metabolomics data corresponding to each of a plurality of samples, from each of a first data source and a second data source;

for the metabolomics data from each of the first and second data sources:

converting the three-dimensional data set into at least one corresponding two-dimensional data set for each of the plurality of samples;

plotting the at least one two-dimensional data set for each of the plurality of samples;

comparing the at least one plotted two-dimensional data set for each of the plurality of samples to a plurality of characteristic plots corresponding to a plurality of selected metabolites so as to screen the plurality of samples by associating at least one of the plurality of selected metabolites with the at least one plotted two-dimensional data set for each of the plurality of samples; and

comparing, for the screened plurality of samples determined to have the at least one of the plurality of selected metabolites associated therewith, the at least one plotted two-dimensional data set for each of the screened plurality of samples, across the screened plurality of samples, so as to determine a trend of the associated at least one of the plurality of selected metabolites, across the screened plurality of samples;

displaying a visual indication of the comparison of the at least one plotted two-dimensional data set for each of the screened plurality of samples, across a plurality of the screened plurality of samples, to visually indicate the screened plurality of samples determined to have the at least one of the plurality of selected metabolites associated therewith, and the trend corresponding thereto, across the plurality of the screened plurality of samples, for the metabolomics data from each of the first and second data sources; and

comparing the first and second data sources with respect to the at least one of the plurality of selected metabolites determined to be included in the metabolomics data and the trend across the screened plurality of samples associated therewith so as to determine an identity confidence measure associated with the at least one of the plurality of selected metabolites.

2. A method according to claim 1 , wherein the automatically receiving step further comprises:

compiling the three-dimensional data sets from the plurality of samples into a population data set; and

indexing the three-dimensional data sets by sample.

3. A method according to claim 1 , wherein the visual indication comprises a plot of corresponding ones of the at least one plotted two-dimensional data set for each of the plurality of the screened plurality of samples versus a characteristic time at which a characteristic intensity peak of the at least one of the plurality of selected metabolites is expected.

4. A method according to claim 3 , further comprising

retrieving the at least one plotted two-dimensional data set corresponding to each of a subset of samples lacking the characteristic intensity peak of the at least one of the plurality of selected metabolites at the characteristic time; and

displaying the at least one plotted two-dimensional data set corresponding to each of the subset of samples for subjective evaluation.

5. A method according to claim 3 , wherein the step of comparing the at least one plotted two-dimensional data set for each of the screened plurality of samples, further comprises comparing a characteristic time at which a characteristic intensity peak associated with the at least one of the plurality of selected metabolites is expected in the at least one plotted two-dimensional data set for each of the screened plurality of samples, across the screened plurality of samples, so as to determine a trend of the associated at least one of the plurality of selected metabolites, across the screened plurality of samples.

6. A method according to claim 1 , wherein the automatically receiving step further comprises automatically receiving a three-dimensional data set of metabolomics data corresponding to each of a plurality of samples from each of a first data source and a second data source, each of the first and second data sources comprising a chromatograph.

7. A method according to claim 1 , wherein the automatically receiving step further comprises automatically receiving a three-dimensional data set of metabolomics data corresponding to each of a plurality of samples from each of a first data source and a second data source, each of the first and second data sources comprising one of a gas chromatograph, a positive channel of a liquid chromatograph, and a negative channel of a liquid chromatograph.

8. A system for analyzing metabolomics data, comprising:

a database in communication with each of a first data source and a second data source, the database being configured to automatically receive a three-dimensional data set of metabolomics data corresponding to each of a plurality of samples, from each of the first and second data sources;

a processor device in communication with said database, said processor device being configured, for the metabolomics data from each of the first and second data sources, to:

convert the three-dimensional data set into at least one corresponding two-dimensional data set for each of the plurality of samples;

plot the at least one two-dimensional data set for each of the plurality of samples;

compare the at least one plotted two-dimensional data set for each of the plurality of samples to a plurality of characteristic plots corresponding to a plurality of selected metabolites so as to screen the plurality of samples by associating at least one of the plurality of selected metabolites with the at least one plotted two-dimensional data set for each of the plurality of samples; and

compare, for the screened plurality of samples determined to have the at least one of the plurality of selected metabolites associated therewith, the at least one plotted two-dimensional data set for each of the screened plurality of samples, across the screened plurality of samples, so as to determine a trend of the associated at least one of the plurality of selected metabolites, across the screened plurality of samples; and

a user interface in communication with said database and said processor device, the user interface being configured to display a visual indication of the comparison of the at least one plotted two-dimensional data set for each of the screened plurality of samples, across a plurality of the screened plurality of samples, to visually indicate the screened plurality of samples determined to have the at least one of the plurality of selected metabolites associated therewith, and the trend corresponding thereto, across the plurality of the screened plurality of samples, for the metabolomics data from each of the first and second data sources, the displayed visual indication being further configured to facilitate determination of an identity confidence measure associated with the at least one of the plurality of selected metabolites from a comparison of the first and second data sources with respect to the at least one of the plurality of selected metabolites determined to be included in the metabolomics data and the trend across the screened plurality of samples associated therewith.

9. A system according to claim 8 , further comprising a memory device in communication with said database and said processing device, the memory device being configured to store the plurality of characteristic plots.

10. A system according to claim 8 , wherein each of the first and second data sources is selected from the group consisting of:

a nuclear magnetic resonance imaging device;

a spectrometry device;

an electrochemical array device;

a chromatograph; and

combinations thereof.

11. A system according to claim 8 , wherein each of the first and second data sources comprises one of a gas chromatograph, a positive channel of a liquid chromatograph, and a negative channel of a liquid chromatograph.

12. A system according to claim 8 , wherein the database is further configured to compile the three-dimensional data sets from the plurality of samples into a population data set, and to index the three-dimensional data sets by sample, upon automatically receiving the three-dimensional data sets from each of the first and second data sources.

13. A system according to claim 8 , wherein the visual indication displayed by the user interface further comprises a plot of corresponding ones of the at least one plotted two-dimensional data set for each of the plurality of the screened plurality of samples versus a characteristic time at which a characteristic intensity peak of the at least one of the plurality of selected metabolites is expected.

14. A system according to claim 13 , wherein the processing device is further configured to retrieve the at least one plotted two-dimensional data set corresponding to each of a subset of samples lacking the characteristic intensity peak of the at least one of the plurality of selected metabolites at the characteristic time, and to displaying the at least one plotted two-dimensional data set corresponding to each of the subset of samples on the user interface for subjective evaluation.

15. A system according to claim 13 , wherein the processing device is further configured to compare a characteristic time at which a characteristic intensity peak associated with the at least one of the plurality of selected metabolites is expected in the at least one plotted two-dimensional data set for each of the screened plurality of samples, across the screened plurality of samples, so as to determine a trend of the associated at least one of the plurality of selected metabolites, across the screened plurality of samples.

Assignments (9)