Tabular Guidelines
Level 1: Required Minimum information. Can be identified by cardinality no less than 1 and by being provided in red.
Level 2: Recommended. Can be identified by cardinality starting from 0 and by being provided in green.
No. | Metadata | NFDI4Chem ID | Definition | Export Format | C | FAIRspec Property | Human-Readable Example | Machine-Readable Example | Comments |
|---|---|---|---|---|---|---|---|---|---|
1 | NMR Sample | NFDI.nmr.sample | 1 | ||||||
1.1 | Analyzed Compound | NFDI.nmr.sample.compound | All the compounds found in the NMR sample after running the NMR investigation |
| 1-n | caffeine | This value is to be filled after the assignment. | ||
1.2 | NMR Solvent | NFDI.nmr.sample.solvent | ChEBI ID which belongs to this extendible list | 1-n | IFD.property.dataobject.fairspec.nmr.expt_solvent | D₂O | |||
1.2.1 | NMR Solvent Volume/Volume Ratio | NFDI.nmr.sample.solvent.ratio | ChEBI ID: ratio; ChEBI ID: ratio | 0-n | D₂O: 90; CH₃OD: 10 | CHEBI:41981: 90; CHEBI:193133: 10 | |||
1.3 | Chemical Shift Reference | NFDI.nmr.sample.chemical_shift_reference | An nmrCV ID for a leaf from NMR:1400033 | 1 | TMS | The term NMR:1400033 used in the defintion means chemical shift reference as it appears in the synonyms and considering its children | |||
1.4.1 | NMR Sample Tube Diameter | NFDI.nmr.sample.tube.diameter | The outer diameter of NMR:1400132 | A number with unit: millimeter (UO:0000016) | 0-1 | 5 mm | |||
1.4.2 | NMR Sample Tube Type | NFDI.nmr.sample.tube.type | The type of NMR:1400132 | A leaf of NMR:1400132 | 0-1 | Young, coaxial, Shigemi... | |||
2 | NMR Acquisition Parameter | NFDI.nmr.acquisition | 1-n | ||||||
2.1 | Acquisition Nucleus | NFDI.nmr.acquisition.nucleus | The nuclei of atoms identified by ChEBI IDs that are leaves of the ontology term atom (CHEBI:33250) | 1-n | IFD.property.dataobject.fairspec.nmr.expt_nucl<n> | 13C | The nucleus of CHEBI:36928 | ||
2.2 | Irradiation Frequency | NFDI.nmr.acquisition.frequency | A number with unit:megaHertz (UO:0000325) | 1 | IFD.property.dataobject.fairspec.nmr.expt_freq<n> | 400.02313552 MHz | 400.02313552 UO:0000325 | Users must provide precision of 8 decimal digits | |
2.3 | NMR Method | NFDI.nmr.acquisition.method | Defines class of pulse sequence, for example 1D, 1D with decoupling, HSQC etc. | Values from nmrCV when available. In the meantime, free text as clarified in the definition (1D, 1D with decoupling, HSQC, etc.) | 1 | IFD.property.dataobject.fairspec.nmr.expt_title | HSQC | HSQC | |
2.4 | Flip Angle | NFDI.nmr.acquisition.flip_angle | A number with unit: degree (UO:0000185) | 1 | 90° | 90 UO:0000185 | |||
2.5 | Relaxation Delay | NFDI.nmr.acquisition.relaxation_delay | A number with unit: second based unit (UO:1000010) | 0-1 | 2 sec | ||||
2.6 | Number of Acquisition Data Points | NFDI.nmr.acquisition.number_of_acquisition_data_points | A number with unit: data point (AFR:0000186) | 0-1 | 32768 data points | 32768 AFR:0000186 | |||
2.7 | Sample Temperature Information | NFDI.nmr.acquisition.temperature | A number with unit: kelvin (UO:0000012) | 0-1 | IFD.property.dataobject.fairspec.nmr.expt_absolute_temperature | 298.15 Kelvin | 298.15 UO:0000012 | ||
2.8 | Number of Scans | NFDI.nmr.acquisition.number_of_scans | A number | 0-1 | 8 | 8 | |||
2.9 |
| NFDI.nmr.acquisition.pulse_power |
| numbers with unit: watt based uni (UO:1000114) | 0-n | 10 Watt | 10 UO:0000114 | ||
2.10 | Acquisition Time | NFDI.nmr.acquisition.acquisition_time | A number with unit:second based unit (UO:1000010) | 0-1 | 20 sec | 20 UO:0000010 | |||
2.11 | Usage of Shaped Radio Frequency Pulse | NFDI.nmr.acquisition.shaped_pulse | Whether a shaped radio frequency pulse was used | A truth value: True or False | 0-1 | TRUE | |||
2.A | 2D NMR | NFDI.nmr.acquisition.2d | 0-n | ||||||
2.A.1 | Mixing Time | NFDI.nmr.acquisition.2d.mixing_time | Delay for dipolar cross-relaxation in NOE, TOCSY, exchange spectroscopy | A number with unit:second based unit (UO:1000010) | 0-1 | 0.5 sec | 0.5 UO:0000010 | Mandatory for NOE, TOCSY | |
2.A.2 | Constant Time | NFDI.nmr.acquisition.2d.constant _time | The fixed time period in a constant time method | A number with unit:second based unit (UO:1000010) | 0-1 | 0.5 sec | 0.5 UO:0000010 | ||
3 | NMR Instrument | NFDI.nmr.instrument | 0-n | ||||||
3.1 | NMR Instrument Manufacturer | NFDI.nmr.instrument.manufacturer | An nmrCV ID which is a leaf from NMR:1400255 | 0-1 | IFD.property.dataobject.fairspec.nmr.instr_manufacturer_name | Bruker | |||
3.2 | NMR Instrument Model | NFDI.nmr.instrument.model | An nmrCV ID for a leaf from NMR:1400059 | 0-1 | AVANCE III HD | ||||
3.3 | NMR Probe | NFDI.nmr.instrument.probe | An nmrCV ID which is a leaf from NMR:1400014 | 0-1 | IFD.property.dataobject.fairspec.nmr.instr_probe_type | 5mm inverse detection cryoprobe | |||
4 | NMR Data Processing | NFDI.nmr.processing | NMR:1400042 | 0-n | |||||
4.1 | Number of Zero Filling Points | NFDI.nmr.processing.zero_filling | Number of data points of the FID after zero filling | A number with unit: data point (AFR:0000186) | 0-1 | 256000 data points | 256000 AFR:0000186 | ||
4.2 | Window Function for Apodization | NFDI.nmr.processing.apodization_function | An nmrCV ID for a leaf from NMR:1400068 | 0-1 | gaussian broadening | ||||
4.2.1 | Window Function Parameters | NFDI.nmr.processing.apodization_function.parameters | Depends on the function | 0-n | |||||
4.3 | Baseline Correction | NFDI.nmr.processing.baseline_correction | An nmrCV ID for a leaf from NMR:1400074 | 0-1 | polynomial | ||||
4.3.1 | Baseline Correction Parameters | NFDI.nmr.processing.baseline_correction.parameters | A parameter to a baseline correction function | Depends on the function | 0-n | ||||
4.4 | Phase Correction | NFDI.nmr.processing.phase_correction | An nmrCV ID for a leaf from NMR:1000071 | 0-1 | manual | ||||
4.4.1 | Zero Order Phase Correction (ph0) | NFDI.nmr.processing.phase_correction.ph0 | A number with unit: degree (UO:0000185) | 0-1 | -3.45684728° | -3.45684728 UO:0000185 | |||
4.4.2 | First Order Phase Correction (ph1) | NFDI.nmr.processing.phase_correction.ph1 | A number with unit: degree (UO:0000185) | 0-1 | 4.457289234° | 4.457289234 UO:0000185 | |||
4.5 | Usage of Absolute Correction | NFDI.nmr.processing.absolute_correction | Whether a method was used that removes phase information like power or magnitude mode. | A truth value: True or False | 0-1 | TRUE |