v1.0.0

Initial version of the codes includes:

• Preprocessing data from various datasets: NIST, Agilent, GNPS, MoNA, and private data from Waters Q-TOF
• Training FIDDLE
• Running SIRIUS, BUDDY, and FIDDLE
• Demo

Checkpoints include:

• Orbitrap models:
  • fiddle_tcn_orbitrap.pt: formula prediction model on Orbitrap spectra
  • fiddle_fdr_orbitrap.pt: confidence score prediction model on Orbitrap spectra
• Q-TOF models:
  • fiddle_tcn_qtof.pt: formula prediction model on Q-TOF spectra
  • fiddle_fdr_qtof.pt: confidence score prediction model on Q-TOF spectra