From 496d315215dfd671e3fac456902b1dae93550c1c Mon Sep 17 00:00:00 2001 From: Nicole Jung Date: Sun, 17 Sep 2023 20:50:00 +0200 Subject: [PATCH] Update analyses_test.mdx --- docs/repo/details_standards/analyses_test.mdx | 22 +++++++++---------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/docs/repo/details_standards/analyses_test.mdx b/docs/repo/details_standards/analyses_test.mdx index 8c9edf24..c4ca6934 100644 --- a/docs/repo/details_standards/analyses_test.mdx +++ b/docs/repo/details_standards/analyses_test.mdx @@ -26,27 +26,27 @@ For collecting data in the ELN/repository, please use the "order mode" button in 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 No 1**) ### Examples for desired formatting: -**(1) Standard example:**
+(1) Standard example:
1H NMR (400 MHz, CDCl3, 25 °C): δ [ppm] = 7.28 (dd, J = 1.6, 7.7 Hz, 1H), 7.14 (ddd, J = 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:**
+(2) Example for a solvent that needs signal definition:
1H NMR (400 MHz, DMF-d7 [2.75 ppm], 25 °C): δ [ppm] = 7.28 (dd, J = 1.6, 7.7 Hz, 1H), 7.14 (ddd, J = 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:**
+(3) Example with solvent ratio where CDCl3 is used as a reference:
1H NMR (400 MHz, CDCl3/DMF-d7 5:1, 25 °C): δ [ppm] = 7.28 (dd, J = 1.6, 7.7 Hz, 1H), 7.14 (ddd, J = 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:**
+(4) Example with additional standard TMS:*
1H NMR (400 MHz, CDCl3, 25 °C, TMS): δ [ppm] = 7.28 (dd, J = 1.6, 7.7 Hz, 1H), 7.14 (ddd, J = 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:**
+(5) Example with order of coupling constants, if available and required:
1H NMR (400 MHz, DMF-d7 [2.75 ppm], 25 °C): δ [ppm] = 7.28 (dd, J = 7.7, 1.6 Hz, 1H), 7.14 (ddd, 3J = 8.2, 3J = 7.3, 4J = 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:**
+(6) Example with couplings which are not H,H couplings:
1H NMR (400 MHz, DMF-d7 [2.75 ppm], 25 °C): δ [ppm] = 7.28 (dd, J = 1.6, J = 7.7 Hz, 1H), 7.14 (ddd, 3J = 8.2, 3JH,F = 7.3, 4J = 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:**
+(7) Example with missing protons and impurities:
1H NMR (400 MHz, MeOD-d4, 25 °C): δ [ppm] = 7.28 (dd, J = 1.6, J = 7.7 Hz, 1H), 7.14 (ddd, 3J = 8.2, 3JH,F = 7.3, 4J = 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:**
+(8) Example for isomers:**
1H NMR (500 MHz, MeOD-d4 [3.31 ppm], ppm) δ = 13.23 (bs, 0.4H, CO2H-isomer1), 12.98 (bs, 0.6H, CO2H-isomer2), 8.24 (d, 0.6H, J = 1.5 Hz, CH-isomer2), 8.21 (d, 0.4H, J = 1.5 Hz, CH-isomer1), 3.30 (s, 3H, CH3-isomer1+-isomer2) etc.
-**(9) Example for assignment according to option 1:**
+(9) Example for assignment according to option 1:
1H NMR (250 MHz, CDCl3, ppm) δ = 7.08 (dd, J = 7.6, 1.2 Hz, 1H, H-5), 6.97 (pstd, J = 7.6, 1.2 Hz, 1H, H-7), 6.63 (pstd, J = 7.6, 1.2 Hz, 1H, H-6), 6.48 (dd, J = 7.6, 1.2 Hz, 1H, H-8), 3.85 (bs, 1H, NH), 3.40–3.22 (m, 2H, H-2), 3.02–2.84 (m, 1H, H-4), 2.07–1.92 (m, 1H, Ha-3), 1.76–1.61 (m, 1H, Hb-3), 1.30 (d, J = 7.0 Hz, 3H, CH3).
-**(10) Example for assignment according to option 2:**
+(10) Example for assignment according to option 2:
1H NMR (250 MHz, CDCl3, ppm) δ = 7.08 (dd, J = 7.6, 1.2 Hz, 1H, NHCCH), 6.97 (pstd, J = 7.6, 1.2 Hz, 1H, CHCCH), 6.63 (pstd, J = 7.6, 1.2 Hz, 1H, NHCCHCH), 6.48 (dd, J = 7.6, 1.2 Hz, 1H, CHCCHCH), 3.85 (bs, 1H, NH), 3.40–3.22 (m, 2H, NHCH2), 3.02–2.84 (m, 1H, CHCH3), 2.07–1.92 (m, 1H, CHa), 1.76–1.61 (m, 1H, CHb), 1.30 (d, J = 7.0 Hz, 3H, CH3).
-**(11) Example for assignment according to option 3:**
+(11) Example for assignment according to option 3
1H NMR (250 MHz, CDCl3, ppm) δ = 7.08 (dd, J = 7.6, 1.2 Hz, 1H, Har), 6.97 (pstd, J = 7.6, 1.2 Hz, 1H, Har), 6.63 (pstd, J = 7.6, 1.2 Hz, 1H, Har), 6.48 (dd, J = 7.6, 1.2 Hz, 1H, Har), 3.85 (bs, 1H, NH), 3.40–3.22 (m, 2H, H-2), 3.02–2.84 (m, 1H, H-4), 2.07–1.92 (m, 1H, Ha-3), 1.76–1.61 (m, 1H, Hb-3), 1.30 (d, J = 7.0 Hz, 3H, CH3). ### Explanation of metadata for 1H NMR data