US-12619900-B2 - Organic molecule vibration spectrum analysis using combinatorial optimization and an ising model

Abstract

To provide an analysis apparatus an analysis method, and an analysis program each adapted to extract information about the molecular structures from the molecular vibration spectra. An analysis device includes an acquisition unit configured to analyze, by applying a combinatorial optimization technique using the Ising model, a molecular vibration spectrum of each of a plurality of organic molecules including a plurality of first organic molecules and second organic molecule serving as a reference for analyzing a molecule structure of each of the plurality of the first organic molecules, and to acquire information about a molecular structure of each of the plurality of the first organic molecules.

Inventors

• Yasuharu Okamoto

Assignees

• NEC CORPORATION

Dates

Publication Date

20260505

Application Date

20220315

Priority Date

20210326

Claims (9)

1. 1 . An analysis device comprising: at least one processor; and at least one memory storing instructions, which when executed by the at least one process, control the analysis device to: analyze, by applying a combinatorial optimization technique using the Ising model, a molecular vibration spectrum of each of a plurality of organic molecules including a plurality of first organic molecules and a second organic molecule serving as a reference for analyzing a molecule structure of each of the plurality of the first organic molecules; acquire information about a molecular structure of each of the plurality of the first organic molecules; generate a similarity matrix representing degrees of similarity among the molecular vibration spectra of the plurality of the organic molecules; and reduce a burden of molecular structure analysis other than molecular vibration spectra analysis by using information obtained by optimizing the Hamiltonian for setting an order of the plurality of the organic molecules such that the higher a degree of similarity between the molecular vibration spectra of organic molecules, the more closely the organic molecules are aligned.
2. 2 . The analysis device according to claim 1 , wherein the instructions, when executed by the processor, are is further configured to control the analysis device to: optimize the Hamiltonian using simulated annealing or tabu search.
3. 3 . The analysis device according to claim 1 , wherein the instructions, when executed by the processor, are further configured to control the analysis device to: calculate the degrees of similarity among the molecular vibration spectra of the plurality of the organic molecules using Dynamic Time Warping.
4. 4 . The analysis device according to claim 1 , wherein a range of wavenumbers of the molecular vibration spectra of the plurality of the organic molecules falls within the range of 2800 to 3200 cm−1.
5. 5 . The analysis device according to claim 1 , wherein the second organic molecule is an organic molecule serving as a reference for analyzing the degree of a predetermined property of the molecular structure of each of the plurality of the first organic molecules, and the instructions, when executed by the processor, are is further configured to control the analysis device to: acquire information about the order relation of degrees of the predetermined property of the plurality of organic molecules.
6. 6 . The analysis device according to claim 5 , wherein the predetermined property is a property related to linearity, branching property, or a carbon number in the main chain.
7. 7 . An analysis method comprising causing a computer to execute the processes of: analyzing, by applying a combinatorial optimization technique using the Ising model, a molecular vibration spectrum of each of a plurality of organic molecules including a plurality of first organic molecules and a second organic molecule serving as a reference for analyzing a molecule structure of each of the plurality of the first organic molecules; acquiring information about a molecular structure of each of the plurality of the first organic molecules; generating a similarity matrix representing degrees of similarity among the molecular vibration spectra of the plurality of the organic molecules; and reducing a burden of molecular structure analysis other than molecular vibration spectra analysis by using information obtained by optimizing the Hamiltonian for setting the order of the plurality of the organic molecules such that the higher a degree of similarity between the molecular vibration spectra of organic molecules, the more closely the organic molecules are aligned.
8. 8 . The analysis device according to claim 1 , further comprising a quantum chip configured to perform quantum annealing to optimize the Hamiltonian.
9. 9 . A non-transitory computer readable medium storing a program for causing a computer to execute the processes of: analyzing, by applying a combinatorial optimization technique using the Ising model, a molecular vibration spectrum of each of a plurality of organic molecules including a plurality of first organic molecules and a second organic molecule serving as a reference for analyzing a molecule structure of each of the plurality of the first organic molecules; acquiring information about a molecular structure of each of the plurality of the first organic molecules; generating a similarity matrix representing degrees of similarity among the molecular vibration spectra of the plurality of the organic molecules; and reducing a burden of molecular structure analysis other than molecular vibration spectra analysis by using information obtained by optimizing the Hamiltonian for setting the order of the plurality of the organic molecules such that the higher a degree of similarity between the molecular vibration spectra of organic molecules, the more closely the organic molecules are aligned.

Description

INCORPORATION BY REFERENCE This application is based upon and claims the benefit of priority from Japanese patent application No. 2021-054369, filed on Mar. 26, 2021, the disclosure of which is incorporated herein in its entirety by reference. TECHNICAL FIELD The present disclosure relates to an analysis method, an analysis method, and an analysis program, in particular, to combinatorial optimization using the Ising model. BACKGROUND ART Measurement data of molecular vibration spectra of organic molecules is usually divided into two separate regions bordered at 1500 cm−1. The region from 600 to 1500 cm−1 is called a fingerprint region. Since the fingerprint region has a complex pattern derived from deformation variation and single-bond stretching vibration, it is difficult to distinguish functional groups from individual peaks included in the fingerprint region. However, since each organic molecule has an intrinsic molecular vibrational spectrum in the fingerprint region, it is possible to identify the molecular structure of each organic molecule by comparing the molecular structure of each organic molecule with the molecular structures of known organic molecules. The region between 1500 and 4000 cm−1, on the other hand, is called a diagnostic region. The diagnostic region includes information useful in interpreting molecular structures, such as the peak derived from a double bond of around 1700 cm−1, such as C═O, C═C, C═N, and the peak derived from a triple bond of around 2200 cm−1, such as C≡C. On the other hand, a strong absorption peak of around 200 cm−1 in the region of 3000 cm−1 is derived from a C—H bond. However, since almost all organic molecules have a C—H bond, the absorption peak is not considered important in interpreting the molecule structures. Identification of organic molecules is performed by combining analysis of the molecular vibration spectrum with various analysis methods such as the mass spectrum analysis, the nuclear magnetic resonance method, and the like. Here, the mass spectrum analysis can be used to analyze the molecular weight and the molecular formula of the organic molecules. Further, the nuclear magnetic resonance method can be used to analyze the bonding state between carbon atoms and information about the neighboring carbon atoms. On the other hand, a technique of solving combinatorial optimization problems using the Ising model has recently been the focus of attention. Japanese Unexamined Patent Application Publication No. 2020-194487 discloses a technique of searching for stable structures of protein using a technique such as quantum annealing. SUMMARY In order to reduce the burden of performing analysis in addition to the molecular vibration spectra analysis, it is desired to extract as much information as possible on the molecular structure from the molecular vibration spectra. The present disclosure has been made to solve the problem mentioned above. That is, the present disclosure provides an analysis device, an analysis method, and an analysis program each adapted to extract information about the molecular structures from the molecular vibration spectra. An analysis device according to the present disclosure includes an acquisition unit configured to analyze, by applying a combinatorial optimization technique using the Ising model, a molecular vibration spectrum of each of a plurality of organic molecules including a plurality of first organic molecules and a second organic molecule serving as a reference for analyzing a molecule structure of each of the plurality of the first organic molecules, and to acquire information about a molecular structure of each of the plurality of the first organic molecules. An analysis method according to the present disclosure includes causing a computer to execute the processes of: analyzing, by applying a combinatorial optimization technique using the Ising model, a molecular vibration spectrum of each of a plurality of organic molecules including a plurality of first organic molecules and a second organic molecule serving as a reference for analyzing a molecule structure of each of the plurality of the first organic molecules; and acquiring information about a molecular structure of each of the plurality of the first organic molecules. An analysis program according to the present disclosure causes a computer to execute the processes of: analyzing, by applying a combinatorial optimization technique using the Ising model, a molecular vibration spectrum of each of a plurality of organic molecules including a plurality of first organic molecules and second organic molecule serving as a reference for analyzing a molecule structure of each of the plurality of the first organic molecules; and acquiring information about a molecular structure of each of the plurality of the first organic molecules. BRIEF DESCRIPTION OF DRAWINGS The above and other objects, features and advantages of the present disclosure will become more fully understood