I have been investigating this repository and ROASMI paper and found several issues. All compounds present in the 219 are also present in 429. Also all their retention times match exactly. It seems to me that confusion stems from the fact that this is basically the same dataset pulled from different sources. The 429 cites the paper both probably used. It seems that in that paper they split data into training and validation sets. The 219 contains only the training dataset. While the 429 contains both training and validation. Also the metadata provided in the 429 seems to be incorrect. The solvent system used is different.
I have been investigating this repository and ROASMI paper and found several issues. All compounds present in the 219 are also present in 429. Also all their retention times match exactly. It seems to me that confusion stems from the fact that this is basically the same dataset pulled from different sources. The 429 cites the paper both probably used. It seems that in that paper they split data into training and validation sets. The 219 contains only the training dataset. While the 429 contains both training and validation. Also the metadata provided in the 429 seems to be incorrect. The solvent system used is different.