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v0.1.0

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@chriswaudby chriswaudby released this 17 Feb 15:32
· 18 commits to main since this release
v0.1.0
96a14be

v0.1.0

Breaking Changes:

  • Changed sample.components[].concentration to concentration_or_amount to better reflect that this field can represent either concentration or absolute amounts
  • Changed nmr_tube.diameter from enum of specific string values ("1.7 mm", "3 mm", "5 mm") to a numeric field (type: number) with min/max validation (0.1-10 mm)
  • Renamed nmr_tube.samplejet_rack_id to nmr_tube.rack_id
  • Removed nmr_tube.samplejet_rack_position field

New Features:

  • Added sample.physical_form field to specify physical state (solution, aligned, solid)
  • Added nmr_tube.sample_mass_mg field for recording sample mass
  • Added nmr_tube.rotor_serial field for solid-state NMR rotors
  • Expanded nmr_tube.type enum to include rotor types: "zirconia rotor", "silicon nitride rotor", "sapphire rotor"
  • Added units for absolute amounts in sample.components[].unit: "mg", "umol", "nmol"
  • Enhanced sample.components[].isotopic_labelling options with deuteration patterns:
    • "2H,15N", "2H,Ile-δ1-13CH3", "2H,Leu/Val-13CH3", "2H,ILV-13CH3"
    • "2H,Met-13CH3", "2H,ILVM-13CH3", "2H,ILVA-13CH3", "2H,ILVMA-13CH3", "2H,ILVMAT-13CH3"
  • Reorganized some isotopic labelling options (e.g., separated "Ile-δ1-13CH3,15N" and "ILV-13CH3,15N")

Description Updates:

  • Updated people.groups description to clarify "Research groups (surnames)"
  • Changed nmr_tube title from "NMR Tube" to "NMR Tube / Rotor"
  • Updated nmr_tube.diameter description to include rotors
  • Updated nmr_tube.type description to mention rotors
  • Clarified sample.components[].name as "Molecule name"
  • Improved sample.components[].concentration_or_amount description

Migration Support:

  • Added migration tools in Python and Julia (see migration-code/)
  • Added current/patch.json with automated migration rules
  • See Patching schema updates section for migration details
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