US 12,163,936 B2 · Methods, mediums, and systems to compare data within and between cohorts

Abstract

Exemplary embodiments provide methods, mediums, and systems for analyzing spectrometry and/or chromatography data, and in particular to techniques to improve the reproducibility of results of spectrographic and/or chromatographic experiments. For example, some embodiments provide techniques for normalizing mass spectrometry (MS) and/or liquid chromatography (LC) data across different experimental devices, allowing data from different cohorts to be directly compared. To this end, exemplary embodiments provide a reliable, reproducible target library usable across different platforms, laboratories, and users. One embodiment leverages statistical techniques to select experimental parameters configured to reduce or minimize the chance of misidentifying a target molecule. Another embodiment leverages the law of large numbers to produce a composite product ion spectrum usable across different experiments. The composite product ion spectrum allows regression curves to be generated, where the regression curves can be used to normalize an experimental mass spectrum.

Claims30

Dependent claims

A computer-implemented method comprising:

receiving, via a user interface, a list of two or more target molecules to be identified in a sample for analysis by a mass spectrometry apparatus according to an experimental method defined by a plurality of parameters, wherein the mass spectrometry apparatus is configured to perform the experimental method according to the plurality of parameters to identify the target molecules based at least in part on one or more of a molecular mass, a charge, or a rank intensity of a measurement of the target molecules;
performing a statistical analysis based on the list of two or more target molecules, the statistical analysis configured to determine a probability of misidentifying one or more of the target molecules in the list;
selecting a set of values for the plurality of parameters that reduces the probability below a predetermined threshold value;
configuring the experimental method using the selected set of values for the plurality of parameters;
and
operating the mass spectrometry apparatus in accordance with the configured experimental method to analyze the sample for analysis.

3 more elements

A non-transitory computer-readable storage medium, the computer-readable storage medium including instructions that when executed by a computer, cause the computer to:

receive, via a user interface, a list of two or more target molecules to be identified in a sample for analysis by a mass spectrometry apparatus according to an experimental method defined by a plurality of parameters, wherein the mass spectrometry apparatus is configured to perform the experimental method according to the plurality of parameters to identify the target molecules based at least in part on one or more of a molecular mass, a charge, or a rank intensity of a measurement of the target molecules;
perform a statistical analysis based on the list of two or more target molecules, the statistical analysis configured to determine a probability of misidentifying one or more of the target molecules in the list;
select a set of values for the plurality of parameters that reduces the probability below a predetermined threshold value;
configure the experimental method using the selected set of values for the plurality of parameters;
and
operate the mass spectrometry apparatus in accordance with the configured experimental method to analyze the sample for analysis.

3 more elements

A computing apparatus comprising:

a processor;
and
a memory storing instructions that, when executed by the processor, configure the apparatus to:
receive, via a user interface, a list of two or more target molecules to be identified in a sample for analysis by a mass spectrometry apparatus according to an experimental method defined by a plurality of parameters, wherein the mass spectrometry apparatus is configured to perform the experimental method according to the plurality of parameters to identify the target molecules based at least in part on one or more of a molecular mass, a charge, or a rank intensity of a measurement of the target molecules;
perform a statistical analysis based on the list of two or more target molecules, the statistical analysis configured to determine a probability of misidentifying one or more of the target molecules in the list;
select a set of values for the plurality of parameters that reduces the probability below a predetermined threshold value;
configure the experimental method using the selected set of values for the plurality of parameters;
and
operate the mass spectrometry apparatus in accordance with the configured experimental method to analyze the sample for analysis.

6 more elements

Dependencies are inferred from the claim text.

Methods, mediums, and systems to compare data within and between cohorts

Life of this patent

Methods, mediums, and systems to compare data within and between cohorts

Life of this patent

Abstract

Claims30