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US 2019/0318808 A1Published application
Systems and methods for cyber-enabled structure elucidation
AssigneeArizona Board of Regents on behalf of Arizona State University
InventorsMorton Munk, Klaus-Peter Schulz
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Abstract
Various embodiments for system and methods for cyber-enabled structure elucidation are disclosed.
Claims8
A computer-implemented method, comprising:
- utilizing a processor in communication with a tangible storage medium storing instructions that are executed by the processor to perform operations comprising:
- conducting spectrum interpretation to generate a set of substructural inferences predicted to be present in a compound of unknown structure, and
- conducting structure generation, by
- utilizing the set of substructural inferences, expressed as substructures, to construct a two component depiction of the compound of unknown structure including a hyperstructure representing all possible solutions and a single composite representation of the collective substructural inferences that reveals the relationships between the substructural inferences.
1 more element
A computer-implemented method, comprising:
- reducing collective spectral properties of an unknown compound to a minimum set of structures to identify at least one molecular structure compatible with the unknown compound, by:
- generating a set of substructural inferences associated with the unknown compound;
- and
- generating a structure associated with the unknown compound using the set of substructural inferences.
1 more element
A system, comprising:
- a library defining an exhaustive list of chemically stable atom-centered fragments;
- and
- a plurality of computer-implemented modules, configured to:
- access data from the library,
- generate an atom-centered fragment (ACF) shortlist by processing molecular formula and collective spectral properties of an unknown compound and leveraging data of the library, wherein at least one ACF is removed from the ACF shortlist that defines an elemental composition that is incompatible with the unknown compound,
- generate a set of substructural inferences predicted to be present in the unknown compound, and
- utilize information from the ACF shortlist and the set of substructural inferences to generate a structure associated with the unknown compound.
4 more elements
Dependencies are inferred from the claim text.