Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy Article Swipe
Michael Jirásek
,
Abhishek Sharma
,
Jessica R. Bame
,
S. Hessam M. Mehr
,
Nicola L. Bell
,
Stuart Marshall
,
Cole Mathis
,
Alasdair Macleod
,
Geoffrey J. T. Cooper
,
Marcel Swart
,
Rosa Mollfulleda
,
Leroy Cronin
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1021/acscentsci.4c00120
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1021/acscentsci.4c00120
Current approaches to evaluate molecular complexity use algorithmic complexity, rooted in computer science, and thus are not experimentally measurable. Directly evaluating molecular complexity could be used to study directed vs undirected processes in the creation of molecules, with potential applications in drug discovery, the origin of life, and artificial life. Assembly theory has been developed to quantify the complexity of a molecule by finding the shortest path to construct the molecule from building blocks, revealing its molecular assembly index (MA). In this study, we present an approach to rapidly infer the MA of molecules from spectroscopic measurements. We demonstrate that the MA can be experimentally measured by using three independent techniques: nuclear magnetic resonance (NMR), tandem mass spectrometry (MS/MS), and infrared spectroscopy (IR). By identifying and analyzing the number of absorbances in IR spectra, carbon resonances in NMR, or molecular fragments in tandem MS, the MA of an unknown molecule can be reliably estimated. This represents the first experimentally quantifiable approach to determining molecular assembly. This paves the way to use experimental techniques to explore the evolution of complex molecules as well as a unique marker of where an evolutionary process has been operating.
Related Topics
Concepts
Molecule
Spectroscopy
Nuclear magnetic resonance spectroscopy
Tandem
Construct (python library)
Biological system
Mass spectrometry
Computer science
Chemistry
Nanotechnology
Chemical physics
Materials science
Physics
Nuclear magnetic resonance
Biology
Organic chemistry
Quantum mechanics
Composite material
Programming language
Chromatography
Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acscentsci.4c00120
- https://pubs.acs.org/doi/pdf/10.1021/acscentsci.4c00120
- OA Status
- diamond
- Cited By
- 21
- References
- 39
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4394931645
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4394931645Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1021/acscentsci.4c00120Digital Object Identifier
- Title
-
Investigating and Quantifying Molecular Complexity Using Assembly Theory and SpectroscopyWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2024Year of publication
- Publication date
-
2024-04-18Full publication date if available
- Authors
-
Michael Jirásek, Abhishek Sharma, Jessica R. Bame, S. Hessam M. Mehr, Nicola L. Bell, Stuart Marshall, Cole Mathis, Alasdair Macleod, Geoffrey J. T. Cooper, Marcel Swart, Rosa Mollfulleda, Leroy CroninList of authors in order
- Landing page
-
https://doi.org/10.1021/acscentsci.4c00120Publisher landing page
- PDF URL
-
https://pubs.acs.org/doi/pdf/10.1021/acscentsci.4c00120Direct link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
diamondOpen access status per OpenAlex
- OA URL
-
https://pubs.acs.org/doi/pdf/10.1021/acscentsci.4c00120Direct OA link when available
- Concepts
-
Molecule, Spectroscopy, Nuclear magnetic resonance spectroscopy, Tandem, Construct (python library), Biological system, Mass spectrometry, Computer science, Chemistry, Nanotechnology, Chemical physics, Materials science, Physics, Nuclear magnetic resonance, Biology, Organic chemistry, Quantum mechanics, Composite material, Programming language, ChromatographyTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
21Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 9, 2024: 12Per-year citation counts (last 5 years)
- References (count)
-
39Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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| abstract_inverted_index.quantify | 56 |
| abstract_inverted_index.reliably | 152 |
| abstract_inverted_index.science, | 12 |
| abstract_inverted_index.shortest | 65 |
| abstract_inverted_index.spectra, | 133 |
| abstract_inverted_index.analyzing | 126 |
| abstract_inverted_index.assembly. | 164 |
| abstract_inverted_index.construct | 68 |
| abstract_inverted_index.developed | 54 |
| abstract_inverted_index.evolution | 176 |
| abstract_inverted_index.fragments | 140 |
| abstract_inverted_index.molecular | 4, 21, 76, 139, 163 |
| abstract_inverted_index.molecules | 93, 179 |
| abstract_inverted_index.potential | 38 |
| abstract_inverted_index.processes | 31 |
| abstract_inverted_index.resonance | 113 |
| abstract_inverted_index.revealing | 74 |
| abstract_inverted_index.approaches | 1 |
| abstract_inverted_index.artificial | 48 |
| abstract_inverted_index.complexity | 5, 22, 58 |
| abstract_inverted_index.discovery, | 42 |
| abstract_inverted_index.estimated. | 153 |
| abstract_inverted_index.evaluating | 20 |
| abstract_inverted_index.molecules, | 36 |
| abstract_inverted_index.operating. | 193 |
| abstract_inverted_index.represents | 155 |
| abstract_inverted_index.resonances | 135 |
| abstract_inverted_index.techniques | 172 |
| abstract_inverted_index.undirected | 30 |
| abstract_inverted_index.absorbances | 130 |
| abstract_inverted_index.algorithmic | 7 |
| abstract_inverted_index.complexity, | 8 |
| abstract_inverted_index.demonstrate | 98 |
| abstract_inverted_index.determining | 162 |
| abstract_inverted_index.identifying | 124 |
| abstract_inverted_index.independent | 109 |
| abstract_inverted_index.measurable. | 18 |
| abstract_inverted_index.techniques: | 110 |
| abstract_inverted_index.applications | 39 |
| abstract_inverted_index.evolutionary | 189 |
| abstract_inverted_index.experimental | 171 |
| abstract_inverted_index.quantifiable | 159 |
| abstract_inverted_index.spectrometry | 117 |
| abstract_inverted_index.spectroscopy | 121 |
| abstract_inverted_index.measurements. | 96 |
| abstract_inverted_index.spectroscopic | 95 |
| abstract_inverted_index.experimentally | 17, 104, 158 |
| cited_by_percentile_year.max | 99 |
| cited_by_percentile_year.min | 98 |
| corresponding_author_ids | https://openalex.org/A5027887380 |
| countries_distinct_count | 2 |
| institutions_distinct_count | 12 |
| corresponding_institution_ids | https://openalex.org/I7882870 |
| citation_normalized_percentile.value | 0.98034904 |
| citation_normalized_percentile.is_in_top_1_percent | True |
| citation_normalized_percentile.is_in_top_10_percent | True |