ArticleACS central science2024
Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy.
Article in ACS central science, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- Article
- Molecular assembly as a universal biosignature measurable by mass spectrometry.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Proto-Biosignatures and Planetary Geochemical Metabolism: A Thermodynamic Screening Model of Prebiotic Geochemical Organization.Life (Basel, Switzerland) · 2026Article
- Mapping Evolution of Molecules across Biochemistry with Assembly Theory.Journal of chemical information and modeling · 2026Article
- CBR-db: A Cheminformatic Database for Biochemical Reaction Analysis.ACS synthetic biology · 2026Article
- Chemputer and chemputation-A universal chemical compound synthesis machine.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Molecular Complexity Constrained Early Amino Acid Recruitment into the Genetic Code.Genome biology and evolution · 2026Article
- Rapid Exploration of the Assembly Chemical Space of Molecular Graphs.Journal of chemical information and modeling · 2025Article
- A View on Molecular Complexity from the GDB Chemical Space.Journal of chemical information and modeling · 2025Review
- Diet to Data: Validation of a Bias-Mitigating Nutritional Screener Using Assembly Theory.Nutrients · 2025Article
- Assembly theory and its relationship with computational complexity.Npj complexity · 2025Article
- Experimentally measured assembly indices are required to determine the threshold for life.Journal of the Royal Society, Interface · 2024Article
- Autocatalytic Sets and Assembly Theory: A Toy Model Perspective.Entropy (Basel, Switzerland) · 2024Article
- Measuring Molecular Complexity.ACS central science · 2024Article
Corrections and comments
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Authors and funding
12 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.