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Update analyses_test.mdx
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nicolejung authored Sep 17, 2023
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Expand Up @@ -77,9 +77,7 @@ The inline notation gives a short summary of the metadata and a list of all sign

#### Number of protons
- Amount of protons is given without space: 1H instead of 1 H

**Missing signals**
If there are missing signals due to H/D exchange, line broadening or signal overlap this needs to be stated as additional information to the analysis as in **example No 7**. Proton and carbon spectra will be automatically validated by the number of protons and carbons given in the analysis in comparison with the number of atoms given by the sum formula. Please use the following standard phrases if applicable:
- Missing signals: If there are missing signals due to H/D exchange, line broadening or signal overlap this needs to be stated as additional information to the analysis as in **example No 7**. Proton and carbon spectra will be automatically validated by the number of protons and carbons given in the analysis in comparison with the number of atoms given by the sum formula. Please use the following standard phrases if applicable:
-- Missing signal (1H, OH) due to H/D exchange in MeOD
-- Missing signals (2H, H-2) due to line broadening
-- Missing signal (1H, H-7) due to overlap of signal with solvent
Expand All @@ -88,16 +86,14 @@ Important with respect to the format: please add the information on the number a
** Description for compounds that are obtained as mixtures of isomers and cannot be separated**
- Please give the number of protons per signal to achieve 1H/proton as combination of all isomers, see **example No 8**.


#### Assignments
Wherever possible, assignments should be given -but are not mandatory. Following, assignments are described for the example (<i>S</i>)-4-methyl-1,2,3,4-tetrahydroquinoline. If the assignments are given, they are added as the last part of the information in parentheses.

![](/img/docs/tetrahydroquinoline.jpg)

**Option 1** for giving explicit and clear assignments: The assignment of signals to atoms by **number** is valid in two cases:
**Option 1** for giving explicit and clear assignments: The assignment of signals to atoms by **number** (see **example No 9**) is valid in two cases:
- If one has a standardized numbering of the compound according to IUPAC and the numbering is clear with the structure and the use of the standardized chemical name as part of the description,
- If one provides a numbered structure as image format. This image has to be given as an additional dataset for the analysis.
In the case given above, we could add the information on the atom assigned as follows: H-1, H-2, H<sub>a</sub>-3, H<sub>b</sub>-3, H-4, H-5, H-6, H-8 (see **example No 9**).
- If one provides a numbered structure as image format. This image has to be given as an additional dataset for the analysis.

**Option 2** for giving explicit and clear assignments: The assignment can be done by giving fragments that describe the chemical environment of the proton sufficiently. In that case, the assigned nucleus is indicated by italicisation. In the example of (<i>S</i>)-4-methyl-1,2,3,4-tetrahydroquinoline, the assignment can be given as described in **example No 10**.

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