# US 12,009,065 B2 · Performing chemical textual analysis to discover dangerous chemical pathways > Agents: this data is available as JSON from the patentgrep API and MCP server — see https://patentgrep.com/llms.txt - Number: US 12,009,065 B2 - Document ID: US12009065B2 - Status: Granted - Kind: B2 - Application number: 17/325,051 - Filed: 2021-05-19 - Published: 2021-09-02 - Granted: 2024-06-11 - Earliest claimed: 2016-08-15 - Assignees: International Business Machines Corporation - Applicants: International Business Machines Corporation - Inventors: Malous M. Kossarian - Web page: https://patentgrep.com/patent/US12009065B2 ## CPC - G16C 20/20: Identification of molecular entities, parts thereof or of chemical compositions - G06F 16/33: Querying - G06F 16/90344: {by using string matching techniques} - G06F 16/93: Document management systems - G06F 40/205: Parsing - G16C 20/10: Analysis or design of chemical reactions, syntheses or processes - G16C 20/70: Machine learning, data mining or chemometrics - G16C 20/90: Programming languages; Computing architectures; Database systems; Data warehousing - G16C: COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE - G06F: ELECTRIC DIGITAL DATA PROCESSING (computer systems based on specific computational models G06N) ## Abstract A computer-implemented method according to one embodiment includes identifying a textual document, determining chemical data within the textual document, performing an analysis of the chemical data, and determining whether the chemical data is associated with one or more dangerous characteristics, in response to the analysis. ## Claims ### Claim 1 A computer-implemented method, comprising: identifying a textual document; determining chemical data within the textual document; performing an analysis of the chemical data for identifying a dangerous compound in the chemical data; in response to identifying the dangerous compound in the chemical data, determining at least two chemical pathways for synthesizing the dangerous compound; and performing an action in response to determining the at least two chemical pathways. ### Claim 2 (depends on 1) The computer-implemented method of claim 1, wherein the textual document includes a publicly-available publication comprising a research paper. ### Claim 3 (depends on 1) The computer-implemented method of claim 1, comprising assigning scores to the at least two chemical pathways; ranking the pathways based on the scores, generating a ranked list of the pathways based on the rankings thereof; and outputting the ranked list. ### Claim 4 (depends on 3) The computer-implemented method of claim 3, wherein the scores are assigned based on at least one characteristic of the chemical pathway selected from the group consisting of: viability and stability. ### Claim 5 (depends on 1) The computer-implemented method of claim 1, wherein the chemical data includes data identifying chemicals, compounds, and/or molecules of the dangerous compound. ### Claim 6 (depends on 1) The computer-implemented method of claim 1, wherein performing the analysis of the chemical data includes determining a probability of a reaction occurring between a plurality of identified chemical components, and determining probable results of the reaction. ### Claim 7 (depends on 1) The computer-implemented method of claim 1, wherein at least one of the chemical pathways for synthesizing the dangerous compound is a new chemical pathway for synthesizing the dangerous compound, the new chemical pathway being predicted based on the analysis of the chemical data. ### Claim 8 (depends on 1) The computer-implemented method of claim 1, comprising determining whether the analysis of the chemical data indicates that one or more environmental issues are associated with the chemical data. ### Claim 9 (depends on 1) The computer-implemented method of claim 1, comprising determining whether the analysis of the chemical data indicates that one or more dangerous apparatus issues are associated with the chemical data. ### Claim 10 (depends on 1) The computer-implemented method of claim 1, comprising determining whether the analysis of the chemical data indicates that one or more banned substances are associated with the chemical data. ### Claim 11 (depends on 1) The computer-implemented method of claim 1, wherein performing the analysis of the chemical data includes identifying one or more starting components of a chemical reaction and wherein determining the at least two chemical pathways includes identifying one or more steps of the pathways that occur during the chemical reaction. ### Claim 12 (depends on 1) The computer-implemented method of claim 1, wherein performing the analysis of the chemical data further includes identifying one or more chemical components having similar characteristics to a chemical component found within the textual document. ### Claim 13 (depends on 1) The computer-implemented method of claim 1, wherein the dangerous compound in the chemical data is identified in response to determining during the analysis that a chemical reaction produces a quantity of heat or cold that exceeds a limitation of a container containing reacting chemicals. ### Claim 14 (depends on 1) The computer-implemented method of claim 1, wherein the dangerous compound in the chemical data is identified in response to determining during the analysis that a chemical reaction produces a vapor or gas that cannot be contained by an apparatus used to perform the chemical reaction. ### Claim 15 A computer program product comprising one or more computer readable storage media, and program instructions collectively stored on the one or more computer readable storage media, the program instructions comprising instructions configured to cause one or more processors to perform a method comprising: identifying a textual document, utilizing the one or more processors; determining, utilizing the one or more processors, chemical data within the textual document; performing an analysis of the chemical data, utilizing the one or more processors, for identifying a dangerous compound in the chemical data; in response to identifying the dangerous compound in the chemical data, determining, utilizing the one or more processors, at least two chemical pathways for synthesizing the dangerous compound; and performing an action in response to determining the at least two chemical pathways. ### Claim 16 (depends on 15) The computer program product of claim 15, wherein the dangerous compound has a dangerous characteristic selected from the group consisting of: toxic, radioactive, poisonous, and carcinogenic. ### Claim 17 (depends on 15) The computer program product of claim 15, wherein determining the chemical data within the textual document includes parsing the textual document and analyzing a plurality of components of the textual document. ### Claim 18 (depends on 15) The computer program product of claim 15, wherein determining the chemical pathways for synthesizing the dangerous compound includes determining a probability of a reaction occurring between a plurality of identified chemical components, and determining probable results of the reaction. ### Claim 19 (depends on 15) The computer program product of claim 15, wherein the chemical data includes data identifying chemicals, compounds, and/or molecules. ### Claim 20 A system, comprising: a hardware processor and logic integrated with the processor, executable by the processor, or integrated with and executable by the processor, the logic being configured to: identify a textual document; determine chemical data within the textual document; perform an analysis of the chemical data for identifying a dangerous compound in the chemical data; and determine, in response to identifying the dangerous compound in the chemical data, at least two chemical pathways for synthesizing the dangerous compound; and perform an action in response to determining the at least two chemical pathways.