From 878b30d01d1cfde838fb14ebee11d8ed5483516f Mon Sep 17 00:00:00 2001
From: Nicole Jung <nicole.jung@kit.edu>
Date: Fri, 1 Sep 2023 19:29:34 +0200
Subject: [PATCH] Update analyses_test.mdx

---
 docs/repo/details_standards/analyses_test.mdx | 16 ++++++++++++++--
 1 file changed, 14 insertions(+), 2 deletions(-)

diff --git a/docs/repo/details_standards/analyses_test.mdx b/docs/repo/details_standards/analyses_test.mdx
index 3744e751..08de1ddc 100644
--- a/docs/repo/details_standards/analyses_test.mdx
+++ b/docs/repo/details_standards/analyses_test.mdx
@@ -10,14 +10,26 @@ https://github.com/ComPlat/chemotion_saurus/issues
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 ## Inline notation for 1H NMR data 
 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. An example is described in example No 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).
-
+(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).
+(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).
+(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). 
+(5) Example with order of coupling constants, if available and required: 
+<sup>1</sup>H NMR (400 MHz, DMF-d7 [2.75 ppm], 25 °C): δ [ppm] =  7.28 (dd, <i>J</i> = 7.7,  1.6 Hz, 1H), 7.14 (ddd, 3<i>J</i> = 8.2, 3<i>J</i> = 7.3, 4<i>J</i> = 1.6 Hz, 1H), 6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H). 
+(6) Example with couplings which are not H,H couplings: 
+<sup>1</sup>H NMR (400 MHz, DMF-d7 [2.75 ppm], 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, J = 7.7 Hz, 1H), 7.14 (ddd, 3<i>J</i> = 8.2, 3<i>J</i>H,F = 7.3, 4<i>J</i> = 1.6 Hz, 1H),  6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H).
+(7) Example with missing protons and impurities: 
+<sup>1</sup>H NMR (400 MHz, MeOD-d4, 25 °C): δ [ppm] = 7.28 (dd, <i>J</i> = 1.6, <i>J</i> = 7.7 Hz, 1H), 7.14 (ddd, 3<i>J</i> = 8.2, 3<i>J</i>H,F = 7.3, 4<i>J</i> = 1.6 Hz, 1H),  6.74–6.66 (m, 2H), 4.94 (s, 2H), 4.04 (br.s, 2H), 2.12 (s, 3H). Missing signal (1H, OH) due to H/D exchange in MeOD. Impurities: 10% impurities due to the formation of the cis-isomer during the measurement of the sample.
+(8)  Example for isomers: 
+<sup>1</sup>H NMR (500 MHz, MeOD-d<sub>4</sub> [3.31 ppm], ppm) δ = 13.23 (bs, 0.4H, CO<sub>2</sub>H-isomer1), 12.98 (bs, 0.6H, CO<sub>2</sub>H-isomer2), 8.24 (d, 0.6H, <i>J</i> = 1.5 Hz, CH-isomer2), 8.21 (d, 0.4H, <i>J</i> = 1.5 Hz, CH-isomer1), 3.30 (s, 3H, CH<sub>3</sub>-isomer1+-isomer2) etc.
 
 ### Explanation of metadata for 1H NMR data 
 - In a standard example, the metadata includes the type of the NMR measurement and further details in brackets. The details consist of the resonant frequency, the solvent in which the sample is dissolved and the temperature of the sample.