Tabular Guidelines
Level 1: Required Minimum information. It can be identified by cardinality no less than 1 and by having a green background.
Level 2: Recommended. It can be identified by cardinality starting from 0 and by having a yellow background.
Level 3: Optional. It can be identified by cardinality starting from 0 and by having a red background.
| No. | Property | Definition | Export Format | Cardinality | Human-Readable Example | Machine-Readable Example | Comments |
| 1 | Ultra-Violet-Visible Absorption Spectrophotometry Assay | ultraviolet-visible spectrophotometry (CHMO:0000292) | 1 | ||||
| 1.1 | Ultra-Violet-Visible Absorption Spectrophotometry Sample | A sample that has been investigated by a chemical analysis by UV-Vis absorption spectrophotometry | 1 | By a UV-Vis sample, we mean the last sample ready for placing in the instrument, i.e., it will already have the UV-Vis solvent added along with other possible additions. | |||
| 1.1.1 | Analysed Compound and/or Sample ID | Analysed Compound : A compound analysed as part of UV-Vis absorption Spectrophotometry sample using data acquired from an UV-Vis Absorption Sample analysis. and/or Sample ID: The URL identifying a sample and leading to the sample history including its preparation. | Analysed Compound:
Sample ID: | 1-n | caffeine | CHEBI:27732 | |
| 1.1.1.1 | Concentration | The concentration of the Analysed Compound in the sample. | A number with a unit that is a leaf from: | 0-n | 0.5 molar | 0.5 UO:0000062 | |
| 1.1.2 | UV-Vis Solvent | A solvent used to prepare the UV-Vis Absorption sample. | ChEBI URL for a molecular entity that has the role solvent (CHEBI:46787) | 1-n | Water | CHEBI:15377 | For solid UV-Vis, the solvent can be reported as none. |
| 1.1.2.1 | UV-Vis Solvent Volume/Volume Ratio | Volume/volume ratios (SNOMED:282380000) of UV-Vis Solvent or buffer to a second solvent | A number without unit | 1-n | Water: 90 | CHEBI:15377: 90 | |
| 1.1.3 | Buffer Solution Name | The name of buffer solution (CHMO:0001462) | ChEBI URL for a leaf from molecular entity (CHEBI:23367) | 0-1 | ammonium acetate | CHEBI:62947 | Mandatory if applicable |
| 1.1.4 | Buffer pH | The pH of the buffer solution (CHMO:0001462) | A number without unit | 0-1 | 5 | 5 | Mandatory if applicable |
| 1.1.5 | Buffer Concentration | The concentration (CHMO:0002820) of the buffer solution (CHMO:0001462) | A number with a unit that is a leaf from: | 0-1 | 10 mM | 10 mM | Mandatory if applicable |
| 1.1.6 | Ionic Strength | Ionic Strength (NCIT:C52478) | A number with a unit that is a leaf from: | 0-1 | 15 mM | 15 mM | |
| 1.1.7 | Buffer Additive | A substance added to a buffer solution (CHMO:0001462)to provide specific properties or stability that the primary buffering agents cannot provide on their own. | ChEBI URL for a leaf from molecular entity (CHEBI:23367) | 0-n | sodium chloride | CHEBI:26710 | |
| 1.1.8 | Cell Path Length | cell path length (AFR:0001997) | A number with a unit that is a leaf frommeter based unit (UO:1000008) | 1 | 10 mm | 10UO:0000016 | |
| 1.1.9 | Cell Material | The chemrof:Material of the cell | Free text | 0-1 | quartz | quartz | |
| 1.1.10 | Cell Manufacturer | The manufacturer (OBI:0000835) of the cell | Free text | 0-1 | Hellma Analytics | Hellma Analytics | |
| 1.1.11 | Cell Catalog Number | The Catalog Number (NCIT:C99286) | Free text | 0-1 | 100-QS-10 | 100-QS-10 | |
| 1.2 | Acquisition Parameters | Parameters used in the UV-Vis Absorption Spectrophotometry | 1 | ||||
| 1.2.1 | Sample Temperature | sample temperature (AFR:0002149) | A number with a unit: kelvin (UO:0000012) | 1 | 298.15 Kelvin | 298.15 UO:0000012 | |
| 1.2.2 | Start of Wavelength Range | The shortest wavelength defined in the measurement scan, from which the spectrometer begins recording the absorbance of the sample | A number with a unit:
| 0-1 | 200 nm | 200 UO:0000018 | |
| 1.2.3 | End of Wavelength Range | The longest wavelength defined in the measurement scan, at which the spectrometer stops recording the absorbance of the sample. | A number with a unit:
| 0-1 | 400 nm | 400 UO:0000018 | |
| 1.2.4 | Data Interval | The instrument setting determining the wavelength increment between consecutive data points collected during a spectral scan. | A number with a unit:
| 0-1 | 1 nm | 1 UO:0000018 | Please note that this is the user input, not the device's maximum possible resolution. It has a synonym: resolution. |
| 1.2.5 | Bandwidth | detection bandwidth (AFQ:0000198) | A number with a unit:
| 0-1 | 1 nm | 1 UO:0000018 | |
| 1.2.6 | Scan Rate | The speed at which a UV-Vis spectrophotometer scans across a range of wavelengths when collecting spectral data. | A number with a unit::rate unit (UO:0000280)
| 0-1 | 240 nm/min | 240 nm/min | |
| 1.2.7 | UV-Vis Average Time (or Averaging Time) | The duration over which the instrument collects and averages the signal for each wavelength point during a spectral scan. | A number with a unit that is a leaf from: time unit (UO:0000003) | 0-1 | 1 second | 1 UO:0000010 | |
| 1.2.8 | Beam Mode | The setup configuration of the instrument’s light path, impacting how the light interacts with the sample and reference. | Free text. CV in preparation https://github.com/NFDI4Chem/workshops/issues/19 | 0-1 | Single-Beam Mode | Single-Beam Mode | |
| 1.2.9 | Number of Averages | number of measurement averages (AFR:0001673) | A number with a unit: average | 0-1 | 3 averages | 3 averages | |
| 1.3 | Instrument | ultraviolet–visible spectrometer (CHMO:0001803) | 0-1 | ||||
| 1.3.1 | Instrument Manufacturer | Device Manufacture (NCIT:C156625) | Free text. CV in preparation https://github.com/NFDI4Chem/workshops/issues/19 | 0-1 | Agilent Technologies | Agilent Technologies | |
| 1.3.2 | Instrument Model | Instrument Model (NCIT:C177610) | Free text. CV in preparation https://github.com/NFDI4Chem/workshops/issues/19 | 0-1 | Agilent Cary 60 | Agilent Cary 60 | |
| 1.3.3 | Light source | light source (OBI:0400065) | Free text. CV in preparation https://github.com/NFDI4Chem/workshops/issues/19 | 0-n | Deuterium lamp | Deuterium lamp | |
| 1.4 | Acquisition Software | Software related to the recording of spectra. | 0-1 | ||||
| 1.4.1 | Software Name | software name (AFR:0002802) | Free text. CV in preparation https://github.com/NFDI4Chem/workshops/issues/19 | 0-1 | Cary WinUV | Cary WinUV | |
| 1.4.2 | Software Version | software version (AFR:0001700) | Free text. CV in preparation https://github.com/NFDI4Chem/workshops/issues/19 | 0-1 | 5.3 | 5.3 | |
| 1.5 | Data Processing | 1 | |||||
| 1.5.1 | X axis Label | The label of the X axis in the UV-Vis spectrum | 1 | Wavelength (λ) | PATO:0001242 | ||
| 1.5.2 | X axis Unit | The unit of the X axis in the UV-Vis spectrum | 1 | nm | UO:0000018 | ||
| 1.5.3 | Y axis Label | The label of the Y axis in the UV-Vis spectrum | 1 | Molar absorption coefficient (ε) | Molar absorption coefficient (ε) | ||
| 1.5.4 | Y axis Unit | The unit of the Y axis in the UV-Vis spectrum | 1 | L⋅mol−1⋅cm−1 | L⋅mol−1⋅cm−1 | ||
| 1.5.5 | Baseline Correction Algorithm | The name of the algorithm used for Baseline Correction. | Free text. CV in preparation https://github.com/NFDI4Chem/workshops/issues/19 | 0-1 | Linear Baseline Correction | Linear Baseline Correction | |
| 1.5.5.1 | Baseline Correction Parameter | A parameter to a baseline correction function. | Free text | 0-n | |||
| 1.5.6 | Smoothing Algorithm | The name of the algorithm used for Smoothing | Free text. CV in preparation https://github.com/NFDI4Chem/workshops/issues/19 | 0-1 | Moving Average | Moving Average | |
| 1.5.6.1 | Smoothing parameters | A parameter to a smoothing correction function. | Free text | 0-n |