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From bridges to cycles in spectroscopic networks
P Árendás1, T Furtenbacher2, A G Császár3,4
1Budapest Business School, Budapest, Hungary. arendas.peter@uni-bge.hu.
Scientific Reports
|November 11, 2020
Summary
Spectroscopic networks (SNs) help validate molecular transition data. This study introduces graph theory to enhance SNs, improving the detection of flawed entries by ensuring all transitions are part of a cycle.
Area of Science:
- Molecular Spectroscopy
- Quantum Chemistry
- Graph Theory Applications
Background:
- Spectroscopic networks (SNs) represent molecular quantum states and transitions as graphs.
- SNs are valuable for assessing spectroscopic databases and detecting flawed transition entries.
- Current validation methods fail for 'bridge' transitions not part of any cycle.
Purpose of the Study:
- To introduce the graph theory concept of two-edge-connectivity to high-resolution spectroscopy.
- To develop an algorithm for augmenting existing SNs to include all bridge transitions in cycles.
- To introduce metrics for ranking new spectroscopic measurements based on their utility for achieving two-edge-connectivity.
Main Methods:
- Application of two-edge-connectivity principles from graph theory to spectroscopic networks.
- Development of an algorithmic approach to add minimal new spectroscopic measurements.
- Introduction of two novel metrics to quantify the utility of potential new measurements.
Main Results:
- The proposed method effectively integrates bridge transitions into cycles within SNs.
- An algorithm is presented for optimally augmenting SNs with new measurements.
- The utility metrics successfully rank measurements for enhancing network connectivity.
Conclusions:
- Two-edge-connectivity provides an elegant solution for validating all transitions in spectroscopic networks.
- The developed algorithmic approach and utility metrics offer a practical framework for data assessment.
- The methodology demonstrates significant utility on spectroscopic data of [Formula: see text].
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