Spectral data from the NIST 2017 mass spectral library (NIST17) was used to train and evaluate the spectral prediction model; NIST17 consists of main and replicates libraries. The main library consists of 267376 mass spectra data, and the replicates library is a database of noisy 39,246 mass spectra of the compounds from the main library. We used the replicates library to evaluate the performance of the model; the spectral discrepancies between the main and replicates libraries reflect experimental variability, making it a useful dataset for testing the performance of our model. We trained the model using the main library data, excluding the spectral data from the replicates library.