Sample metadata schema
Sample metadata are JSON files describing the physical sample, following the NMR sample schema. NMRTools reads the version bundled with it (v0.4.0) and migrates files written with earlier versions. A sample file is associated with an experiment when the experiment's date falls between the file's created_timestamp and ejected_timestamp; sample files are looked for in the folder that contains the experiment folders.
Fields are read with sample, passing the section and field names; see Find sample information.
When a field such as solvent or isotopic_labelling has the value "custom", sample returns the corresponding custom_… field instead.
people
People
| Field | Type | Description |
|---|---|---|
users | array | People involved in this experiment |
groups | array | Research groups (surnames) involved in this experiment |
sample
Sample
| Field | Type | Description |
|---|---|---|
label | string | Quick sample identifier |
physical_form | string | Physical form of sample |
components | array | Sample components (allows for multiple components) |
buffer
Buffer
| Field | Type | Description |
|---|---|---|
ph | number | Buffer pH |
components | array | Buffer components and their concentrations |
chemical_shift_reference | string | Chemical shift reference compound |
reference_concentration | number | Concentration of chemical shift reference |
reference_unit | string | Unit for reference concentration |
solvent | string | Solvent composition |
custom_solvent | string | Custom solvent description if 'custom' is selected above |
nmr_tube
NMR tube or rotor properties
| Field | Type | Description |
|---|---|---|
diameter_mm | number | NMR tube or rotor diameter (mm) |
type | string | Type of NMR tube or rotor |
sample_volume_uL | number | Sample volume (µL) |
sample_mass_mg | number | Sample mass (mg) |
rack_id | string | Identifier for SampleJet rack |
rotor_serial | string | Rotor serial number |
reference
Cross-references for lab notebooks etc.
| Field | Type | Description |
|---|---|---|
sample_id | string | Local sample identifier |
labbook_entry | string | Reference to laboratory notebook entry |
notes
Free text field for additional notes and observations
Type: string
metadata
Metadata
| Field | Type | Description |
|---|---|---|
created_timestamp | string | ISO 8601 timestamp when this record was created |
modified_timestamp | string | ISO 8601 timestamp when this record was last modified |
ejected_timestamp | string | ISO 8601 timestamp when this sample was ejected |
schema_version | string | Version of this schema used |
schema_source | string | Source of this schema version |