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Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy.

Michael Jirasek1, Abhishek Sharma1, Jessica R Bame1

  • 1School of Chemistry, The University of Glasgow, University Avenue, Glasgow G12 8QQ, U.K.

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|May 27, 2024
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Summary
This summary is machine-generated.

Researchers developed a method to experimentally measure molecular complexity using spectroscopy. This approach quantifies molecular assembly, offering new insights into molecular evolution and drug discovery.

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Area of Science:

  • Chemistry
  • Biophysics
  • Computer Science

Background:

  • Current methods for assessing molecular complexity rely on theoretical computer science principles, lacking experimental validation.
  • Understanding molecular complexity is crucial for fields like drug discovery, origin of life studies, and artificial life research.
  • Assembly theory provides a framework to quantify molecular complexity via the molecular assembly index (MA), representing the shortest construction path.

Purpose of the Study:

  • To introduce a novel, rapid method for inferring the molecular assembly index (MA) of molecules directly from spectroscopic data.
  • To establish an experimentally measurable approach for quantifying molecular complexity.

Main Methods:

  • Utilized three independent spectroscopic techniques: nuclear magnetic resonance (NMR), tandem mass spectrometry (MS/MS), and infrared spectroscopy (IR).
  • Analyzed specific spectral features: number of IR absorbances, carbon resonances in NMR, and molecular fragments in MS/MS.
  • Developed a method to reliably estimate the MA of unknown molecules based on these spectroscopic analyses.

Main Results:

  • Demonstrated that the molecular assembly index (MA) can be experimentally measured using NMR, MS/MS, and IR spectroscopy.
  • Showed that analyzing specific spectral features allows for reliable estimation of a molecule's MA.
  • Established the first experimentally quantifiable method for determining molecular assembly.

Conclusions:

  • This work presents the first experimental quantification of molecular assembly, moving beyond theoretical measures.
  • The developed spectroscopic approach enables the study of complex molecule evolution and serves as a marker for evolutionary processes.
  • This opens new avenues for investigating molecular complexity in various scientific domains, including synthetic biology and astrobiology.