# US 2019/0318808 A1 · Systems and methods for cyber-enabled structure elucidation

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- Number: US 2019/0318808 A1
- Document ID: US20190318808A1
- Status: Published application
- Kind: A1
- Application number: 16/268,232
- Filed: 2019-02-05
- Published: 2019-10-17
- Earliest claimed: 2018-04-12
- Assignees: Arizona Board of Regents on behalf of Arizona State University
- Inventors: Morton Munk; Klaus-Peter Schulz
- Web page: https://patentgrep.com/patent/US20190318808A1

## CPC

- G16C 20/20: Identification of molecular entities, parts thereof or of chemical compositions
- G01N 24/087: {Structure determination of a chemical compound, e.g. of a biomolecule such as a protein}
- G01R 33/46: NMR spectroscopy
- G01R 33/4633: {Sequences for multi-dimensional NMR}
- G16C 20/64: Screening of libraries
- G16C 20/70: Machine learning, data mining or chemometrics
- 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)
- G01R: MEASURING ELECTRIC VARIABLES; MEASURING MAGNETIC VARIABLES (indicating correct tuning of resonant circuits H03J3/12)

## Abstract

Various embodiments for system and methods for cyber-enabled structure elucidation are disclosed.

## Claims

### Claim 1

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.

### Claim 2 (depends on 1)

The computer-implemented method of claim 1, further comprising:
generating two separate sets of substructural inferences including a set of uniformly sized, explicitly defined fragments and a set of fragments of any size and degree of ambiguity.

### Claim 3 (depends on 1)

The computer-implemented method of claim 1, further comprising:
reducing an initial problem state associated with the compound of unknown structure to one or more complete molecular compounds consistent with the substructural inferences.

### Claim 4 (depends on 1)

The computer-implemented method of claim 1, further comprising:
implementing a method of structure generation based on a concept of convergent structure generation that maps atoms of the composite representation of the collective substructural inferences to the actual atoms of the hyperstructure in a stepwise, highly regulated process.

### Claim 5

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.

### Claim 6

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.

### Claim 7 (depends on 6)

The system of claim 6, wherein the plurality of modules includes a subsystem configured for pruning a give one of the list of chemically stable atom-centered fragments if its elemental composition is incompatible with the molecular formula of the unknown compound, if its assigned spectral properties are incompatible with either an observed one-dimensional 1H or 13C-NMR spectral data (HNMRPRUNE, CNMRPRUNE), or if its structure is incompatible with 2D NMR data (2-DNMRPRUNE).

### Claim 8 (depends on 6)

The system of claim 6, wherein the ACF shortlist is organized into subsets, one subset for each non-hydrogen atom in the unknown compound.