In the present paper, we introduce an open-source workflow for large-scale prediction of EI spectra, leveraging the QCxMS software and using the extended tight-binding SQM GFN1-xTB 24 method. We demonstrate the workflow through application to predict EI Molecular properties computed using DataWarrior . Any molecules failing computation were excluded from the comparison. Structure databases have been generated from the respective publications and additional chemical identifier were collected using MSMetaEnhancer .