Tabular Guidelines
Level 1: Required Minimum information. Can be identified by cardinality no less than 1 and by having green background.
Level 2: Recommended. Can be identified by cardinality starting from 0 and by by having yellow background.
| No. | Property | NFDI4Chem ID | Definition | Export Format | C | Human-Readable Example | Machine-Readable Example | Comments |
| 1 | NMR Spectroscopy Assay | nfdi.nmr.assay | NMR spectroscopy assay (OBI:0000623) | 1 | Human-Readable Example | Machine-Readable Example | By an assay, we mean the single NMR measurement (1H, HSQC...) and not the entire experiment where multiple assays are possibly run. | |
| 1.1 | NMR Sample | nfdi.nmr.sample | NMR sample (NMR:1400128) | 1 | By an NMR sample, we mean the last sample ready for placing in the instrument, i.e., in liquid-state NMR, it will already have the NMR solvent added along with other possible additions. | |||
| 1.1.1 | Characterized Compound | nfdi.nmr.sample.compound | A compound characterized in an NMR sample using data acquired from an NMR analysis. | 1-n | caffeine | CHEBI:27732 | This value is to be filled in after the assignment. mol file is mandatory, while CHEBI and PubChem entries are only recommended be provided when available. | |
| 1.1.2 | NMR Solvent | nfdi.nmr.sample.solvent | NMR solvent (CHEBI:197449) | ChEBI ID for a molecular entity that has the NMR solvent (CHEBI:197449) | 1-n | D₂O | CHEBI:41981 | |
| 1.1.2.1 | NMR Solvent Volume/Volume Ratio | nfdi.nmr.sample.solvent.ratio | Volume/volume ratios (SNOMED:282380000) of NMR solvents (CHEBI:197449) | A number without unit | 1-n | D₂O: 90 | CHEBI:41981: 90 | |
| 1.1.3 | Chemical Shift Calibration Compound | nfdi.nmr.sample. chemical_shift_calibration_compound | A compound that produces one or more peaks used to calibrate the spectrum. | An ChEBI ID for a leaf from molecular entity (CHEBI:23367) | 1 | TMS | NMR:1000029 | |
| 1.1.3.1 | Chemical Shift Calibration Compound Peak Shift | nfdi.nmr.sample. chemical_shift_calibration_compound. peak_shift | The chemical shift of the peak used for chemical shift calibration. | A number with unit: ppm (UO:0000169) | 1 | 7.26 ppm | 7.26 UO:0000169 | |
| 1.1.4 | NMR Sample Tube Diameter | nfdi.nmr.sample.tube_diameter | The outer diameter of the NMR sample tube (NMR:1400132) | A number with unit: millimeter (UO:0000016) | 0-1 | 5 mm | 5 UO:0000016 | |
| 1.1.5 | NMR Sample Tube Type | nfdi.nmr.sample.tube_type | The type of the NMR sample tube (NMR:1400132) | A leaf of NMR sample tube (NMR:1400132) | 0-1 | Young, coaxial, Shigemi... | NMR:1000269 | |
| 1.2 | NMR Acquisition Parameters | nfdi.nmr.acquisition | NMR acquisition parameter (NMR:1001954) | 1 | ||||
| 1.2.1 | Acquisition Nucleus | nfdi.nmr.acquisition.nucleus | Acquisition Nucleus (NMR:1400083) | The nuclei of atoms identified by ChEBI IDs that are leaves of the ontology term atom (CHEBI:33250) | 1-d | 13C | The nucleus of CHEBI:36928 | |
| 1.2.2 | Nominal Proton Frequency | nfdi.nmr.acquisition. proton_frequency | Resonance frequency of 1H at the field strength of the NMR magnet (NMR:1400253), rounded to 10-fold numbers. | A number with unit: megaHertz (UO:0000325) | 1-d | 400 MHz | 400 UO:0000325 | Users must provide precision of 10-folds numbers |
| 1.2.3 | NMR Method | nfdi.nmr.acquisition.method | An analytical method used in NMR spectroscopy defined by the class of pulse sequence and number of dimensions. | Children from pulsed nuclear magnetic resonance spectroscopy (CHMO:0000613) | 1 | HSQC | CHMO:0000604 | |
| 1.2.4 | Pulse Sequence Name | nfdi.nmr.acquisition.pulse | The name of the pulse sequence used to perform the acquisition. | Free text | 1 | zg30 | zg30 | |
| 1.2.5 | Flip Angle | nfdi.nmr.acquisition.flip_angle | Rotation that the net magnetization experiences during the application of a radiofrequency pulse in nuclear magnetic resonance spectroscopy. | A number with unit: degree (UO:0000185) | 0-1 | 90° | 90 UO:0000185 | |
| 1.2.6 | Relaxation Delay | nfdi.nmr.acquisition.relaxation_delay | relaxation delay (NMR:1400090) | A number with unit: second based unit (UO:1000010) | 0-1 | 2 sec | 2 UO:0000010 | |
| 1.2.7 | Number of Acquisition Data Points | nfdi.nmr.acquisition. number_of_acquisition_data_points | number of acquisition data points (NMR:1400017) | A number with unit: data point (AFR:0000186) | 0-d | 32768 data points | 32768 AFR:0000186 | |
| 1.2.8 | Sample Temperature Information | nfdi.nmr.acquisition.temperature | sample temperature information (NMR:1400262) | A number with unit: kelvin (UO:0000012) | 0-1 | 298.15 Kelvin | 298.15 UO:0000012 | |
| 1.2.9 | Number of Scans | nfdi.nmr.acquisition. number_of_scans | number of scans (NMR:1400087) | A number | 0-1 | 8 | 8 | |
| 1.2.10 | Pulse Power or Pulse Power Gradient | nfdi.nmr.acquisition.pulse_power | The power of the applied RF pulse. Or the power gradient of the applied RF pulse. | A number with unit: watt based unit (UO:1000114) | 0-d | 10 Watt | 10 UO:1000114 | |
| 1.2.11 | Spectral Width | nfdi.nmr.acquisition.spectral_width | Sweep Width (NMR:1000175) | A number with unit: hertz (UO:0000106) | 0-d | 5000 Hz | 5000 UO:0000106 | |
| 1.2.12 | Acquisition Time | nfdi.nmr.acquisition.acquisition_time | acquisition time (AFR:0001158) | A number with unit: second based unit (UO:1000010) | 0-d | 20 sec | 20 UO:0000010 | |
| 1.2.13 | Usage of Shaped Radio Frequency Pulse | nfdi.nmr.acquisition.shaped_pulse | Whether a shaped radio frequency pulse (CHMO:0001870) was used. | A truth value (SIO:000268): True or False | 0-d | TRUE | SIO:000269 | |
| 1.2.14 | Mixing Time | nfdi.nmr.acquisition.mixing_time | The duration during which coherence transfer occurs between different nuclear spins, allowing for the correlation of different frequencies. | A number with unit: second based unit (UO:1000010) | 0-1 | 0.5 sec | 0.5 UO:0000010 | Mandatory for NOE, TOCSY |
| 1.2.15 | Constant Time | nfdi.nmr.acquisition.constant _time | The fixed time period in a constant time method (CHMO:0001874) | A number with unit: second based unit (UO:1000010) | 0-1 | 0.5 sec | 0.5 UO:0000010 | |
| 1.3 | NMR Instrument | nfdi.nmr.instrument | NMR instrument (NMR:1400059) | 0-1 | ||||
| 1.3.1 | NMR Instrument Manufacturer | nfdi.nmr.instrument.manufacturer | NMR instrument manufacturer (NMR:1400255) | An nmrCV ID which is a leaf from NMR instrument manufacturer (NMR:1400255) | 0-1 | Bruker | NMR:1400256 | |
| 1.3.2 | NMR Instrument Model | nfdi.nmr.instrument.model | NMR instrument model (NMR:1000031) | An nmrCV ID for a leaf from NMR instrument (NMR:1400059) | 0-1 | AVANCE III HD | NMR:1000371 | |
| 1.3.3 | NMR Probe | nfdi.nmr.instrument.probe | NMR probe (NMR:1400014) | An nmrCV ID for a leaf from NMR probe (NMR:1400014) | 0-1 | 5mm inverse detection cryoprobe | NMR:1000326 | |
| 1.4 | NMR Data Processing | nfdi.nmr.processing | NMR data processing (NMR:1400042) | 1-n | ||||
| 1.4.1 | Chemical Shift Reference Compound | nfdi.nmr.processing. chemical_shift_reference_compound | NMR chemical shift reference compound (CHEBI:228364) | An ChEBI ID for a molecular entity that has the role NMR chemical shift reference compound (CHEBI:228364) | 1 | TMS | CHEBI:85361 | |
| 1.4.2 | 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-n | 256000 data points | 256000 AFR:0000186 | |
| 1.4.3 | Window Function for Apodization | nfdi.nmr.processing. apodization_function | window function for apodization (NMR:1400068) | An nmrCV ID for a leaf from window function for apodization (NMR:1400068) | 0-n | gaussian broadening | NMR:1400070 | |
| 1.4.3.1 | Window Function Parameters | nfdi.nmr.processing. apodization_function.parameters | window function parameter (NMR:1400096) | Depends on the function | 0-n | |||
| 1.4.4 | Baseline Correction | nfdi.nmr.processing. baseline_correction | baseline correction (NMR:1400074) | An nmrCV ID for a leaf from baseline correction (NMR:1400074) | 0-n | polynomial | NMR:1000225 | |
| 1.4.4.1 | Baseline Correction Parameters | nfdi.nmr.processing. baseline_correction.parameters | A parameter to a baseline correction function. | Depends on the function | 0-n | NMR:1000225 | ||
| 1.4.5 | Phase Correction | nfdi.nmr.processing. phase_correction | phase correction (NMR:1000071) | An nmrCV ID for a leaf from phase correction (NMR:1000071) | 0-n | manual | NMR:1000096 | |
| 1.4.5.1 | Zero Order Phase Correction (ph0) | nfdi.nmr.processing. phase_correction.ph0 | zero order phase correction (NMR:1400079) | A number with unit: degree (UO:0000185) | 0-n | -3.45684728° | -3.45684728 UO:0000185 | |
| 1.4.5.2 | First Order Phase Correction (ph1) | nfdi.nmr.processing. phase_correction.ph1 | first order phase correction (NMR:1400080) | A number with unit: degree (UO:0000185) | 0-n | 4.457289234° | 4.457289234 UO:0000185 | |
| 1.4.6 | 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 (SIO:000268): True or False | 0-n | TRUE | SIO:000269 |