| A | B | C | D | E | F | G | H | ||
|---|---|---|---|---|---|---|---|---|---|
1 | MIChI Standard for Reporting Ultraviolet-Visible Absorption Spectrophotometry (main name) | ||||||||
2 | MIChI Standard for Reporting Ultraviolet-Visible Absorption Spectroscopy (alternative name) | ||||||||
3 | Level 1: Required Minimum information. Can be also identified by cardinality no less than 1 | ||||||||
4 | Level 2: Recommended. Can be also identified by cardinality starting from 0 | ||||||||
5 | Level 3: Optional. | ||||||||
6 | |||||||||
7 | No. | Property | Definition | Export Format | Cardinality | Human- Readable Example | Machine- Readable Example | Comment | |
8 | 1 | Ultra-Violet-Visible Absorption Spectrophotometry Assay | ultraviolet-visible spectrophotometry (CHMO:0000292) | 1 | |||||
9 | 1.1 | Ultra-Violet-Visible Absorption Spectrophotometry Sample | A sample that has been investigated by a chemical analysis by UV-Vis absorption spectrophotometry | 1 | |||||
10 | 1.1.1 | Characterized Compound and/or link to sample preparation resource | A compound characterized as part of UV-Vis absorption Spectrophotometry sample using data acquired from an UV-Vis Absorption Sample analysis. and/or a link to the preparation steps of the UV-Vis Absorption sample. | - Molfile (EDAM:3815) - ChEBI URL for a leaf from molecular entity (CHEBI:23367) - Pubchem URL - URL (EDAM:1052) | 1-n | caffeine | CHEBI:27732 | If the compound is known, reporting it becomes mandatory. Repositories implementing this MIChI must provide a notice clarifying this to the users. | |
11 | 1.1.1.1 | Concentration | The concentration of the Characterized Compound in the sample. | A number with a unit that is a leaf from: - molar based unit UO:1000062 - mass per unit volume based unit (UO:1000180) - volume per unit volume UO:0000205 | 0-n | 0.5 molar | 0.5 UO:0000062 | It is mandatory for quantitative analysis. | |
12 | 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. | |
13 | 1.1.2.1 | UV-Vis Solvent Volume/Volume Ratio | Volume/volume ratios (SNOMED:282380000) of UV-Vis Solvent | A number without unit | 1-n | Water: 90 | CHEBI:15377: 90 | ||
14 | 1.1.3 | Cell path length | cell path length (AFR:0001997) | A number with a unit that is a leaf from meter based unit (UO:1000008) | 1 | 10 mm | 10 UO:0000016 | ||
15 | Buffer | ||||||||
16 | Buffer Volume/Volume Ratio | ||||||||
17 | Buffer pH | ||||||||
18 | Cell material | quartz | |||||||
19 | Cell manufacturer | ||||||||
20 | Cell Catalog Number | ||||||||
21 | 1.2 | Acquisition Parameters | Parameters used in the UV-Vis Absorption Spectrophotometry | 1 | |||||
22 | 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 | ||
23 | 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: - Wavelength (λ) nanometer (UO:0000018) - Frequency hertz based unit UO:1000106 - Wavenumber cm⁻¹ reciprocal of (RO:0015012) centimeter UO:0000015 | 0-1 | 200 nm | 200 UO:0000018 | ||
24 | 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: - Wavelength (λ) nanometer (UO:0000018) - Frequency hertz based unit UO:1000106 - Wavenumber cm⁻¹ reciprocal of (RO:0015012) centimeter UO:0000015 | 0-1 | 400 nm | 400 UO:0000018 | ||
25 | 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: - Wavelength (λ) nanometer (UO:0000018) - Frequency hertz based unit UO:1000106 - Wavenumber cm⁻¹ reciprocal of (RO:0015012) centimeter UO:0000015 | 0-1 | 1 nm | 1 UO:0000018 | Please note that this is the user input, not the device's maxium possible resolution. It has a synonym: resolution. | |
26 | 1.2.5 | Bandwidth | detection bandwidth (AFQ:0000198) | A number with a unit: - Wavelength (λ) nanometer (UO:0000018) - Frequency hertz based unit UO:1000106 - Wavenumber cm⁻¹ reciprocal of (RO:0015012) centimeter UO:0000015 | 0-1 | 2 nm | 2 UO:0000018 | ||
27 | 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): - Nanometer per second (nm/s) - Frequency hertz based unit UO:1000106 - reciprocal centimeter per second cm^-1/s | 0-1 | 240 nm/min | 240 nm/min | ||
28 | 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 | ||
29 | 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 | ||
30 | 1.2.9 | Number of averages | number of measurement averages (AFR:0001673) | A number with a unit: average | 0-1 | 3 averages | 3 averages | ||
31 | 1.3 | Instrument | ultraviolet–visible spectrometer (CHMO:0001803) | 0-1 | |||||
32 | 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 | ||
33 | 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 | ||
34 | 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 | ||
35 | 1.4 | Acquisition Software | Software related to the recording of spectra. | 0-1 | |||||
36 | 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 | ||
37 | 1.4.2 | Software version | software version (AFR:0001700) | Float number (Major.Minor) | 0-1 | 5.3 | 5.3 | ||
38 | 1.5 | Data Processing | 1 | ||||||
39 | 1.5.1 | X axis Label | The label of the X axis in the UV-Vis spectrum | - Wavelength (λ): wavelength (quality) PATO:0001242 - Frequency: frequency AFR:0001732 - Wavenumber wavenumber AFR:0001592 | 1 | Wavelength (λ) | Wavelength (λ) | ||
40 | 1.5.2 | X axis Unit | The unit of the X axis in the UV-Vis spectrum | - Wavelength (λ): nanometer (UO:0000018) - Frequency: hertz based unit (UO:1000106) - Wavenumber : cm⁻¹ | 1 | nm | UO:0000018 | ||
41 | 1.5.3 | Y axis Label | The label of the Y axis in the UV-Vis spectrum | - Absorbance (A) AFQ:0000061/ Absorbance Units (AU) UO:0000269 - Molar absorption coefficient (ε) - Log Absorbance (Log A) - Intensity | 1 | Molar absorption coefficient (ε) | Molar absorption coefficient (ε) | ||
42 | 1.5.4 | Y axis Unit | The unit of the Y axis in the UV-Vis spectrum | - Absorbance (A) / Absorbance Units (AU): null (dimensionless) - Molar absorption coefficient (ε): L⋅mol−1⋅cm−1 - Log Absorbance (Log A): null - Intensity: W/cm2 | 1 | L⋅mol−1⋅cm−1 | L⋅mol−1⋅cm−1 | ||
43 | 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 | ||
44 | 1.5.5.1 | Baseline Correction parameter | A parameter to a baseline correction function. | Free text | 0-n | ||||
45 | 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 | ||
46 | 1.5.6.1 | Smoothing parameter | A parameter to a smoothing correction function. | Free text | 0-n | ||||
47 | |||||||||
48 |