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Update analyses_test.mdx
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nicolejung authored Sep 8, 2023
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Expand Up @@ -14,12 +14,12 @@ https://github.com/ComPlat/chemotion_saurus/issues
The inline notation gives a short summary of the metadata and a list of all signals or signals group (for signals that cannot be separated from each other). For each signal, the shift should be provided along with at least the following information given in parentheses: multiplet abbreviations, coupling constants, and number of atoms represented by each signal should be provided. (see example 1)

### Examples for desired formatting:
(1) Standard example:
<sup>1</sup>H NMR (400 MHz, CDCl<sub>3</sub>, 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, 7.7 Hz, 1H), 7.14 (ddd, <i>J</i> = 8.2, 7.3, 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H).<br />
(1) Standard example:
<sup>1</sup>H NMR (400 MHz, CDCl<sub>3</sub>, 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, 7.7 Hz, 1H), 7.14 (ddd, <i>J</i> = 8.2, 7.3, 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H).<br /> <br />
(2) Example for a solvent that needs signal definition:
<sup>1</sup>H NMR (400 MHz, DMF-d7 [2.75 ppm], 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, 7.7 Hz, 1H), 7.14 (ddd, <i>J</i> = 8.2, 7.3, 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H).<br />
<sup>1</sup>H NMR (400 MHz, DMF-d7 [2.75 ppm], 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, 7.7 Hz, 1H), 7.14 (ddd, <i>J</i> = 8.2, 7.3, 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H).<br /> <br />
(3) Example with solvent ratio where CDCl3 is used as a reference:
<sup>1</sup>H NMR (400 MHz, CDCl<sub>3</sub>/DMF-d7 5:1, 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, 7.7 Hz, 1H), 7.14 (ddd, <i>J</i> = 8.2, 7.3, 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H).<br />
<sup>1</sup>H NMR (400 MHz, CDCl<sub>3</sub>/DMF-d7 5:1, 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, 7.7 Hz, 1H), 7.14 (ddd, <i>J</i> = 8.2, 7.3, 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H).<br /><br />
(4) Example with additional standard TMS:
<sup>1</sup>H NMR (400 MHz, CDCl<sub>3</sub>, 25 °C, TMS): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, 7.7 Hz, 1H), 7.14 (ddd, <i>J</i> = 8.2, 7.3, 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H). <br />
(5) Example with order of coupling constants, if available and required:
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