Fixed terms for tool descriptors

Note: This is ongoing work from Rachel Spicer and others at PhenoMeNal, more details can be seen by requesting access here, although all details necessary for filling-in tools functionality, approaches and instrument data types are below.

Functionality

• Preprocessing
• Annotation
  • MS
    • L4 Unequivocal Molecular Formula
    • L3 Tentative Candidates
    • L2a Library Spectrum Match
  • NMR
• Post-processing
• Statistical Analysis
• Workflows
• Data Management
  • study metadata creation from study design
  • study metadata extraction from raw data
  • study metadata querying
  • study metadata visualization
  • study metadata syntactic validation
  • study metadata format conversion
  • study dataset download
  • study dataset deposition
  • semantic validation (provision for future tools)
• optimization
  • parameter selection optimization

Approaches

• Metabolomics
  • Targeted
  • Untargeted
• Isotopic Labelling Analysis
  • 13C
  • All Isotopes
• Lipidomics
  • Lipidomics MS
• Glycomics

Instrument Data Types

• MS
  • LC-MS
    • Orbitrap LC-MS
    • LC-MS/MS
      • LC-MSn
    • LC-FT-MS
    • HPLC-MS
    • UPLC-MS
    • Centroid LC-MS
    • LC-MS SRM
  • GC-MS
    • GC-TOF-MS
    • 2D GC-MS
    • GC-MS/MS
    • GC-MS SRM
    • GC-MS SIM
  • DI-MS
    • DI-MS/MS
    • DI-FT-ICR-MS
  • CE-MS[l]
    • CE-MS/MS
  • MS/MS
    • MSn
• NMR
  • 1D NMR
    • 1H NMR
  • 2D NMR
    • 2D TOCSY
    • 2D HSQC
      • 2D 1H 13C-HSQC NMR
  • Covariance NMR
• IR
• Raman
• UV/VIS
• DAD
  • HPLC-DAD
  • LC-UV-DAD