System and method for processing experimental data
AssigneeTesorai, Inc.
InventorsMaximilien Burq, Jure Zbontar, Peter Cimermancic
Life of this patent
Estimating the term…
Abstract
The method for processing experimental data can include: determining experimental data (e.g., mass spectrometry spectra) and processing the experimental data. In variants, processing the experimental data can include: identifying one or more molecules, comparing experimental samples, determining a quantification, evaluating a quality of the experimental data, and/or otherwise processing the experimental data. The method can optionally include determining supplemental information, determining a set of candidate molecules, training a model, and/any other suitable steps.
Claims20
A method for molecule identification, comprising:
- determining a mass spectrometry spectrum for a molecule;
- determining an embedding for the mass spectrometry spectrum, using a first encoder;
- for each candidate molecule in a set of candidate molecules:
- determining an embedding for the candidate molecule based on a sequence for the candidate molecule, using a second encoder;
- and
- using a scoring model, determining a score for the candidate molecule based on the embedding for the mass spectrometry spectrum and the embedding for the candidate molecule;
- and
- selecting a candidate molecule from the set of candidate molecules based on the scores.
A method for molecule identification, comprising:
- determining a first set of mass spectrometry spectra for a first set of molecules in a first sample;
- determining a second set of mass spectrometry spectra for a second set of molecules in a second sample;
- determining an embedding for each mass spectrometry spectrum in the first set of mass spectrometry spectra, using an encoder;
- determining an embedding for each mass spectrometry spectrum in the second set of mass spectrometry spectra, using the encoder;
- clustering the embeddings for each mass spectrometry spectrum in the first and second sets of mass spectrometry spectra into a set of clusters;
- identifying an embedding of interest based on the set of clusters;
- and
- identifying a molecule based on the embedding of interest, wherein the molecule is present in the second sample and is not present in the first sample.
Dependencies are inferred from the claim text.