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README.md

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-# Synthetic mass spectra dataset No. 1
-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 20].
-The overlap with version 2 is approximately 8k structures (negligible), so it's usable as an extension to synth2. 
+# Synthetic mass spectra dataset No. 2
+This is the second iteration of the GC-EI-MS synthetic dataset generated by [NEIMS] and [RASSP] models from 4.8 million structures downloaded from [ZINC 20].
+The overlap with version 1 is approximately 8k structures (negligible), so it's usable as an extension to synth1. 
 
 
 ## Spectra generators 
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 ## Dataset choice
 If you're choosing between synth1 and synth2 (and don't need both), choose synth2. The origin of synth2 is better documented in the 3_datapreprocessing.ipynb notebook in our [GitHub repository], 
-even though the creation process is in essence the same for both datasets. There are the same compound in the splits of both RASSP and NEIMS generated datasets but some
-duplicities emerged, so the sets are not identical (!the scale of the leak is less than 10 compounds in over 2M set, so we call it negligible!)
+even though the creation process is in essence the same for both datasets. 
+There are the same compound in the splits of both RASSP and NEIMS generated datasets but some
+duplicities emerged, so the sets are not identical (!the scale of the leak is less than 4 compounds in almost 5M set, and the test and validation sets are not used for
+the final testing and validation in our paper, so we call it negligible!)
 
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 ## Data format