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Fisher information for smart sampling in time-domain spectroscopy
Luca Bolzonello1, Niek F van Hulst1,2, Andreas Jakobsson3
1ICFO-Institut de Ciencies Fotoniques, The Barcelona Institute of Science and Technology, Castelldefels, Barcelona 08860, Spain.
The Journal of Chemical Physics
|June 3, 2024
Summary
Optimizing sampling in time-domain spectroscopy significantly enhances data acquisition. Smart sampling strategies, like those maximizing Fisher information, reduce experiment time by up to 100x while preserving crucial data for analysis.
Area of Science:
- Spectroscopy
- Physical Chemistry
- Data Science
Background:
- Time-domain spectroscopy techniques (e.g., FT-IR, pump-probe) are vital for molecular characterization and dynamics.
- Current methods often employ non-optimal sampling, neglecting prior experimental knowledge.
- Inefficient sampling can limit performance in applications like spectral classification.
Purpose of the Study:
- To demonstrate the benefits of optimal sampling schemes in time-domain spectroscopy.
- To rationalize the use of tailored sampling strategies based on experimental characteristics.
- To improve the efficiency and information content of spectroscopic experiments.
Main Methods:
- Development and application of sampling schemes that optimize Fisher information.
- Rationalization of optimal sampling strategies with illustrative examples.
- Comparison of smart sampling against conventional methods.
Main Results:
- Optimal sampling minimizes the variance of desired parameters, enhancing data quality.
- Significant improvements observed in spectral classification and multidimensional spectroscopy.
- Reduction in experimental acquisition time by one to two orders of magnitude is achievable.
Conclusions:
- Tailored, information-optimized sampling schemes offer substantial advantages in time-domain spectroscopy.
- Smart sampling strategies can drastically reduce experiment duration without compromising data integrity.
- This approach has broad implications for accelerating research in molecular science and beyond.
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