MZmine_2.41.9-imzml

Important release of new functions:

Changes

• Import library formats (json, mgf, msp...) as raw data file (raw data import)
• Export all clustered spectra to library format
• Auto batch mode: Apply a batch to a list of raw data files
  • Select a batch file (needs to start with raw data import or clustered raw data import)
  • Select a text file with file paths - automatically registers updates to the file
• Multi-threaded mass detection on large single files
• Carbon Black identifier added to feature list methods/carbon black ID (identifies multiples of carbon Cn-Cm)
• Library matching results:
  • Shows library matching results from multiple selected feature list rows
  • Annotations for ion types (adducts, multimers, fragments) and for neutral mass differences (PEG, ...)
  • Option to filter matching results to reduce multiple matches to the same compound/library spectra (show best score, highest explained intensity, and combined score)