From b63f000819548a6e6ba18b07ae2be1d6289b8efc Mon Sep 17 00:00:00 2001 From: Nicole Jung Date: Sun, 22 Oct 2023 12:10:15 +0200 Subject: [PATCH] Update index.mdx --- .../details_standards/analysis_test/index.mdx | 21 +++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/docs/repo/details_standards/analysis_test/index.mdx b/docs/repo/details_standards/analysis_test/index.mdx index 1d411466..b7f95252 100644 --- a/docs/repo/details_standards/analysis_test/index.mdx +++ b/docs/repo/details_standards/analysis_test/index.mdx @@ -20,6 +20,27 @@ Typically, the following data needs to be provided: **Elemental analysis**:.
+Missing data +If a required type of data is not obtainable, the reason for the absence of the data should be noted. For example, if the compound is little soluble and recording a 13C NMR spectrum is not possible or if the compound can be hardly ionized and mass spec cannot be gained, please add a note to "Additional information for publication and purification details". For cases where the data was gained but does not meet the requirements, please see the information in the section analyses of this documentation.
+ + +Chemical shift values should be included for all peaks arising from the compound in the 1H and 13C spectra
+Display the NMR baseline and include the minimum chemical shift range:
+-1-9 ppm for 1H spectra
+-10-190 ppm for 13C spectra
+Extended range for functional groups that resonate from 9-14 ppm
+ + +All new organic, organometallic, and inorganic compounds, and materials must be fully characterized by appropriate analytical methods with sufficient evidence for composition, structure, and purity (e.g., elemental analysis, 1H and 13C NMR spectroscopies, high-resolution mass spectrometry, mass spectrometry, IR spectroscopy, specific rotation, physical state and melting point, X-ray crystallography, electron microscopy, X-ray diffraction, etc.). The identity and bulk purity of compounds and materials should be verified with elemental analysis or, in exceptional circumstances, by another appropriate method. For instance, when the compound is unstable or not available in sufficient quantities for complete analysis, the exact relative molecular mass obtained by high-resolution mass spectrometry and clean 1H and 13C NMR spectra (appended to the Supporting Information for inspection by the referees) should be supplied. Reasons should be provided if a type of data could not be obtained for a compound or compound class.
+ +In any cases where elemental analysis cannot be carried out (e.g., for air-sensitive compounds) an explanation for the omission or inaccuracy of this data should be given, alongside additional evidence for purity. HPLC or GC chromatograms are suitable, but other techniques (e.g., NMR spectroscopy or powder X-ray diffraction) will be considered.
+For known organic, organometallic, and inorganic compounds, characterization by 1H and 13C NMR spectroscopies and mass spectrometry is sufficient and purity should be verified. A reference to the fully characterized compound should be provided. Any soluble organometallic or inorganic diamagnetic compound with an organic fragment should be characterized using NMR spectroscopy (1H, 13C, and any other appropriate nucleus) in the same manner as organic compounds. For soluble paramagnetic compounds (e.g., CuII complexes), paramagnetic NMR techniques are encouraged but not essential.
+Isomeric mixtures: Where isomeric mixtures are reported, such as diastereomeric or enantioenriched mixtures, please provide percentage compositions and information about how these values were obtained (e.g., NMR spectroscopy, HPLC, etc.). If certain spectroscopic signals (e.g., NMR signals) can be attributed to either of the isomers, these data should be reported in separate lists and not in combined lists.
+Microscopy images should be captured at an appropriate magnification to show a representative sample. When high-magnification images of selected particles are used they must be supplemented by low-magnification images of the broader sample, and the use of histograms and statistics to describe size and shape distributions is encouraged.
+ + + + ## Order of analyses Please order the analysis part of your molecules/samples according to: