license: cc-by-4.0
This is the first variant of the GC-EI-MS synthetic dataset generated by NEIMS and RASSP models from 4.8 million structures downloaded from ZINC. The overlap with version 2 is approximately 8k structures (negligible), so it's usable as an extension to synth2.
For generating this dataset, we used the original NEIMS model downloaded from the official NEIMS repository. Since the RASSP model is not publicly available, we trained our own.
Dataset choice
If you're choosing between synth1 and synth2 (and don't need both), choose synth2. Its origin is better documented, custom-NEIMS spectra are of better quality and the NIST train sets for training the NEIMS and RASSP models (that generated synth2) are identical. Plus we make the NIST splits available in our GitHub repository (#TODO))