Tattoo analysis

zenodo

MZmine_2.41.10-imzml

• Fixed a few bugs in auto-batch mode
• Export of spectral library matching results to graphics (pdf,eps,svg,emf) and report as csv

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)

MZmine_2.41.8-imzml

• Important fix for NullPointerExeption in creation of feature list for merged spectra
• Added explained library signals and library intensity as measure of spectra similarity
• Added sorting of library matches by explained library intensity - and combined score (explained intensity+match score*weight)/(weight+1)

MZmine_2.41.7-imzml

• Fixed a few bugs
• Fixed MS2 scans in clustered spectra
• Added SPICI, MALDI2, LDI2 to the library generation ion source selection
• Added tool to convert MS2 spectral libraries to GNPS feature-based molecular networking (FBMN) input files

MZmine_2.41.6-imzml

Added specific features for the library matching workflow used for LDI-MS analysis of tattooed skin samples.

• Speed up imzML import
• Added spectra clustering module to extract sum/median/maximum spectra
• Added import+cluster imzml spectra module to speed up the processing of imzML files
• Added batch files to the batch folder for the clustering-library matching workflow

MZmine_2.41.5-imzml

An MZmine version with basic imzML data import for imaging mass spectrometry. This enables mass spectral library matching for imzML spectra.