# US 12,014,803 B2 · Techniques for sample analysis using consensus libraries > Agents: this data is available as JSON from the patentgrep API and MCP server — see https://patentgrep.com/llms.txt - Number: US 12,014,803 B2 - Document ID: US12014803B2 - Status: Granted - Kind: B2 - Application number: 15/733,972 - Filed: 2019-05-31 - Published: 2021-07-15 - Granted: 2024-06-18 - Earliest claimed: 2018-06-01 - Assignees: Waters Technologies Ireland Limited - Applicants: Waters Technologies Ireland Limited - Inventors: Russell J. Mortishire-Smith; Johannes P. C. Vissers - Web page: https://patentgrep.com/patent/US12014803B2 ## CPC - G16C 20/20: Identification of molecular entities, parts thereof or of chemical compositions - G01N 27/623: combined with mass spectrometry - G01N 30/7233: {interfaced to liquid or supercritical fluid chromatograph (interfaces in general for introducing or extracting samples to be analysed with specially adapted mass spectrometer, see H01J49/04)} - G16C 20/90: Programming languages; Computing architectures; Database systems; Data warehousing - G16C 60/00: Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation - G01N 30/8686: {Fingerprinting, e.g. without prior knowledge of the sample components} - G01N 2030/8813: {biological materials} - G16C: COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE - G01N: INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES (measuring or testing apparatus or processes other than immunoassay, involving enzymes or microorganisms C12M, C12Q) ## Abstract Techniques and apparatus for generating consensus libraries for sample matrices (Flow A) and using the consensus libraries to determine unknown-unidentified components of a sample (Flow B) are described. For example, in an embodiment, an apparatus may include at least one memory, and processing circuitry (220) coupled to said at least one memory, wherein said processing circuitry is adapted to receive a plurality of sample matrix data sets (210a-210n) for a sample matrix generated via mass analysis of said sample matrix, and to generate a consensus library (220) for the sample matrix based on said plurality of sample matrix data sets, the consensus library comprising a plurality of known-unidentified components for the sample matrix. ## Claims ### Claim 1 An apparatus, comprising: at least one memory; and logic coupled to the at least one memory, the logic to: receive a plurality of sample matrix data sets for a sample matrix generated via mass analysis of the sample matrix, and generate a consensus library for the sample matrix based on the plurality of sample matrix data sets, the consensus library comprising a plurality of known-unidentified components for the sample matrix, the known-unidentified components being components which have an indeterminate structure, but which are known to be from the sample matrix across a variety of conditions. ### Claim 2 (depends on 1) The apparatus of claim 1, the mass analysis performed by at least one analytical instrument comprising at least one of a liquid chromatography (LC) system, a mass spectrometer (MS) system, an ion mobility spectrometer (IMS) system, a high-performance liquid chromatography (HPLC) system, an ultra-performance liquid chromatography (UPLC) system, an ultra-high performance liquid chromatography (UHPLC) system, or a liquid chromatography (LC)-ion mobility spectrometer (IMS)-mass spectrometer (MS) system. ### Claim 3 (depends on 1) The apparatus of claim 1, the sample matrix comprising one of a biological matrix, an environmental matrix, or a chemical matrix. ### Claim 4 (depends on 1) The apparatus of claim 1, the plurality of sample matrix data sets comprising mass-to-charge ratio (m/z), retention time, and collision-cross section (CCS) information. ### Claim 5 (depends on 1) The apparatus of claim 1, the consensus library comprising known-identified components of the sample matrix. ### Claim 6 (depends on 1) The apparatus of claim 1, at least a portion of the plurality of known-unidentified components comprising native components of the sample matrix with an unidentified structure. ### Claim 7 (depends on 1) The apparatus of claim 1, the consensus library comprising an incidence rate for each of the plurality of known-unidentified components. ### Claim 8 (depends on 1) The apparatus of claim 1, the consensus library comprising component characteristics for at least a portion of the plurality of unknown-identified components, the component characteristics comprising at least one of mass-to-charge (m/z) ratio, retention time, collision-cross section (CCS) information, and fragment or fragment ion information. ### Claim 9 (depends on 1) The apparatus of claim 1, the logic to include a known-unidentified component in the plurality of known-unidentified components of the consensus library responsive to the known-unidentified component having a component characteristic over a threshold value, the threshold value comprising at least one of a minimum concentration or a minimum incidence rate. ### Claim 10 (depends on 1) The apparatus of claim 1, the logic to: receive a sample analysis data set generated via mass analysis of a sample associated with the sample matrix, and generate an unknown-unidentified data set for the sample via comparing the sample analysis data set with a consensus library for the sample matrix. ### Claim 11 (depends on 10) The apparatus of claim 10, the comparison based on mass-to-charge ratio (m/z) collision-cross section (CCS), retention time, and tandem mass spectrometry (MS/MS) information of the sample analysis data set. ### Claim 12 A computer-implemented method, comprising, by a processor of a computing device: receiving a plurality of sample matrix data sets for a sample matrix generated via mass analysis of the sample matrix; and generating a consensus library for the sample matrix based on the plurality of sample matrix data sets, the consensus library comprising a plurality of known-unidentified components for the sample matrix, the known-unidentified components being components which have an indeterminate structure, but which are known to be from the sample matrix across a variety of conditions. ### Claim 13 (depends on 12) The computer-implemented method of claim 12, the mass analysis performed by at least one analytical instrument comprising at least one of a liquid chromatography (LC) system, a mass spectrometer (MS) system, an ion mobility spectrometer (IMS) system, a high-performance liquid chromatography (HPLC) system, an ultra-performance liquid chromatography (UPLC) system, an ultra-high performance liquid chromatography (UHPLC) system or a liquid chromatography (LC)-ion mobility spectrometer (IMS)-mass spectrometer (MS) system. ### Claim 14 (depends on 12) The computer-implemented method of claim 12, the plurality of sample matrix data sets comprising mass-to-charge ratio (m/z), retention time, and collision-cross section (CCS) information. ### Claim 15 (depends on 12) The computer-implemented method of claim 12, the consensus library comprising known-identified components of the sample matrix. ### Claim 16 (depends on 12) The computer-implemented method of claim 12, at least a portion of the plurality of known-unidentified components comprising native components of the sample matrix with an unidentified structure. ### Claim 17 (depends on 12) The computer-implemented method of claim 12, the consensus library comprising at least one of: an incidence rate for each of the plurality of known-unidentified components, or component characteristics for at least a portion of the plurality of known-unidentified components, the component characteristics comprising at least one of mass-to-charge (m/z) ratio, retention time, collision-cross section (CCS) information, and fragmentation or fragment ion information. ### Claim 18 (depends on 12) The computer-implemented method of claim 12, comprising including a known-unidentified component in the plurality of known-unidentified components of the consensus library responsive to the known-unidentified component having a component characteristic over a threshold value comprising at least one of a minimum concentration or a minimum incidence rate. ### Claim 19 (depends on 12) The computer-implemented method of claim 12, comprising: receiving a sample analysis data set generated via mass analysis of a sample associated with the sample matrix; and generating an unknown-unidentified data set for the sample via comparing the sample analysis data set with a consensus library for the sample matrix. ### Claim 20 (depends on 12) The computer-implemented method of claim 12, the comparison based on mass-to-charge ratio (m/z) collision cross section (CCS), retention time, and tandem mass spectrometry (MS/MS) information of the sample analysis data set.