• mass (array
  • source (object):

    • type (experiment

      simulation

      literature)

    • name (str): e.g., aiidalab.materialscloud.org
    • uuid (str): e.g., the UUID of the node of the object in AiiDAlab or the UUID of the data in some other database
    • doi (str)
    • url (str)
  • accurate (object):
    • mf (string)
    • modification (string)
    • value (string)
  • analyzer (string)
  • cdf (object):
    • filename
  • column (string)
  • description (html)
  • experiment (string): For example ms, or ms/ms
  • injection (“direct,GC,LC”)
  • instrument (object):
    • manufacturer (string)
    • model (string)
    • serialNumber (string)
    • software (string)
  • ionisation (“ESI,EI,APCI,APPI,MALDI,LDI,CSI”)
  • jcamp (object):
    • filename
  • matrix (string)
  • misc (object)
  • mode (“positive,negative”)
  • pdf (object):
    • filename
  • peak (array
    • assignment (string)
    • intensity (number, %): relative to base peak
    • mass (number, m/z)
    • mf (string)
    • modification (string)
    • ocl (object):
      • coordinates
      • value
  • precursor
  • procedure (html)
  • range
  • remarks (html)
  • report (object): a html file that contains an analytical report:
    • filename ̰
  • xml (object):
    • filename
  • xy (object):
    • filename