A universal synthetic dataset for machine learning on spectroscopic data
This provides a tool for researchers in spectroscopy to validate and improve machine learning models, though it is incremental as it focuses on dataset generation rather than novel algorithms.
The authors tackled the lack of standardized data for developing machine learning methods in spectroscopic classification by creating a universal synthetic dataset with customizable parameters, achieving a benchmark with 35,000 spectra across 500 classes and evaluating eight architectures to identify key performance factors.
To assist in the development of machine learning methods for automated classification of spectroscopic data, we have generated a universal synthetic dataset that can be used for model validation. This dataset contains artificial spectra designed to represent experimental measurements from techniques including X-ray diffraction, nuclear magnetic resonance, and Raman spectroscopy. The dataset generation process features customizable parameters, such as scan length and peak count, which can be adjusted to fit the problem at hand. As an initial benchmark, we simulated a dataset containing 35,000 spectra based on 500 unique classes. To automate the classification of this data, eight different machine learning architectures were evaluated. From the results, we shed light on which factors are most critical to achieve optimal performance for the classification task. The scripts used to generate synthetic spectra, as well as our benchmark dataset and evaluation routines, are made publicly available to aid in the development of improved machine learning models for spectroscopic analysis.