• nmr (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)
  • concentration (number, mol/L)
  • date (string): Date and time expressed according to ISO 8601
  • description (html)
  • dimension (int): nucleus.length()
  • environment (string): For example, CO2
  • experiment (“1d,hsqc,hmbc,hmqc,jres,cosy,tocsy,hsqtocsy,noesy,roesy,dept,aptjmod”)
  • frequency (number, MHz)
  • instrument (object):
    • manufacturer (string)
    • model (string)
    • serialNumber (string)
    • software (string)
  • isFID (bool)
  • isFT (bool)
  • jcamp (object):
    • filename (string)
  • jcampFID (object):
    • filename (string)
  • nucleus (array): For example, [1H]
  • pdf (object):
    • filename (string)
  • probe (string)
  • pulse (string): For example “"
  • range (array
    • dimension (int): if this range was assigned from a nD n>1, otherwise this attribute should not exist
    • from (number)
    • integral (number)
    • pubIntegral (number): published integral
    • signal (array
      • diaID (array): Diasterotopic ID
      • j (array
        • coupling (number, Hz)
        • diaID (array): Diasterotopic ID
        • assignment (array) list of the atoms coupled. This value is related to a molfile
        • distance (number)
        • multiplicity(“d,t,q,p,pent,quint,sext,hex,sept,hept,oct,non”): p = pent = quint, sext = hex, sept=hept
      • kind (“solvent,impurity,reference,standard,P1,P2,P3”): By default empty and a real assignment. For integration “solvent”, “reference”, “impurity” and “standard” do not count.
      • nbAtoms (int)
      • peak (array
        • width (number, Hz)
        • x (number, ppm): chemical shift
        • y (number): relative height
      • assignment (array) list of atoms assigned to this signal. This value is related to a molfile
      • multiplicity (string)
      • delta (number): chemical shift in ppm
      • pubAssignment (string): published assignment (if different from assignment)
      • pubMultiplicity (string): published multiplicity (if different from multiplicity)
      • reliability (number, %): Between 0 and 100, used for automatic assignment
      • remarks (HTML)
      • statistics (object): Used when predicting for HOSE code database
        • average (number)
        • max (number)
        • min (number)
        • std (number)
    • to (number)
  • reference (string): For example, TMS
  • report (object): HTML file with analytical report
    • filename
  • solvent (string)
  • spinningFrequency (number, kHz)
  • temperature (number, K)
  • zip (object):
    • filename
  • zone (array
    • integral (number)
    • x (object):
      • from (number)
      • to (number)
    • y (object):
      • from (number)
      • to (number)
    • signal (array
      • peak (array
      • x (object):
        • delta (number)
        • diaID (array)
      • y (object)
        • delta (number)
        • diaID (array)