Update characterization.mdx

docs/repo/details_standards/characterization.mdx

@@ -4,44 +4,19 @@ author: Nicole Jung
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-:::caution Important information for this page
-This page contains a collection of ideas to give inline notations for analytical data in the future. We provide this page to discuss options for a clear formatting of descriptions - but there is no need to adapt to the given rules at the moment. This is a test area. Nevertheless: if you have suggestitons and comments: please let us know or provide your ideas via the issue tracking option. 
-https://github.com/ComPlat/chemotion_REPO/issues  
-:::
-
+**Charaterization of compounds**
 
-**New compounds:** New compounds (not literature known compounds) must be provided with analytical data that adequately approve the identity and degree of purity (homogeneity) of the compound. <br />
-Typically, the following data needs to be provided: 
-**NMR data:** 1H NMR, 13C NMR data, methods to gain information on Hydrogen multiplicity (C, CH, CH2, CH3) such as DEPT, HSQC, HMBC or NOESY NMR data for approving the assignment of signals to atoms. For details, please see [NMR](analysis_test/nmr) <br />
-**Mass spectrometry data** including HRMS: <br />
-**IR or Raman** spectra <br />
-**melting point (range)**: should be reported for all crystalline compounds. Melting points of noncrystalline amorphous compounds should not be reported. <br />
-**Elemental analysis**:.<br />
-
-**Known compounds** that exist in the Chemotion repository: At least one evidence for the identity and purity of the compound must be provided. A combination of 1H or 13C NMR and mass spec is desired.<br />
-**Known compounds** that do not exist in the Chemotion repository: please provide analytical data that adequately approves the identity and degree of purity (homogeneity) of the compound. <br />
+<b>New compounds:</b> New compounds (not literature known compounds) must be provided with analytical data that adequately approve the identity and degree of purity (homogeneity) of the compound. <br />
+<b>Known compounds</b> that exist in the Chemotion repository: At least one evidence for the identity and purity of the compound must be provided. A combination of 1H or 13C NMR and mass spec is desired.<br />
+<b>Known compounds</b> that do not exist in the Chemotion repository: please provide analytical data that adequately approves the identity and degree of purity (homogeneity) of the compound. <br />
+Details describing the required data are given in the section "Analyses"
 
 :::info Hint
 Please provide at least all data that is usually given in a Supplemental Information for publications. For compounds that are literature known but not described in the Chemotion repository, please add all data that you have - to provide a complete dataset for the community.   
 :::
 
-Missing data
+<b>Missing data</b>
 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 <i>analyses</i> of this documentation. <br />
 
+<b>Data levels in chemotion repository</b>
 
-Chemical shift values should be included for all peaks arising from the compound in the 1H and 13C spectra <br />
-Display the NMR baseline and include the minimum chemical shift range: <br />
--1-9 ppm for 1H spectra <br />
--10-190 ppm for 13C spectra <br />
-Extended range for functional groups that resonate from 9-14 ppm <br />
-
-
-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.<br />
-
-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.<br />
-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.<br />
-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.<br />
-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.<br />
-
-Not important here: 
-In addition, for noncommercial, known compounds used as starting materials, the method of preparation and the literature data used to confirm the materials’ identity must be cited.<br />