Update characterization.mdx

docs/repo/details_standards/characterization.mdx

@@ -10,10 +10,17 @@ https://github.com/ComPlat/chemotion_REPO/issues
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-New compounds: Evidence adequate to establish both identity and degree of purity (homogeneity) should be provided (see below). <br />
-Known compounds: Purity documentation must be provided for known compounds whose preparation by a new or improved method is reported (see below). Listings of IR absorptions and NMR resonances for known compounds should be presented only if they do not duplicate previously published data.<br />
-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 />
-For all new compounds, a listing of 1H and 13C resonances, either HRMS or elemental analysis data and important IR absorptions should be included in the experimental details section. Hydrogen multiplicity (C, CH, CH2, CH3) information obtained from routine DEPT spectra should be included. If detailed peak assignments are made, the type of NOESY or COSY methods used to establish atom connectivities and spatial relationships should be identified in the Supporting Information.<br />
+**- 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: 1H and 13C NMR data, mass spectrometry data including HRMS or elemental analysis data and important IR absorptions should be included in the experimental details section. Hydrogen multiplicity (C, CH, CH2, CH3) information obtained from routine DEPT spectra should be included. If detailed peak assignments are made, the type of NOESY or COSY methods used to establish atom connectivities and spatial <br />relationships should be identified in the Supporting Information.<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 />
+
+:::caution 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.   
+:::
+
+
 If a required type of data is not obtainable, the reason for the absence of the data should be noted in the experimental section of the Supporting Information. For example, if the compound is too insoluble to record a 13C NMR spectrum or the compound is too unstable to obtain a good elemental analysis <br />
 A melting point range should be reported for all crystalline compounds. Melting points of noncrystalline amorphous compounds should not be reported. <br />
 Chemical shift values should be included for all peaks arising from the compound in the 1H and 13C spectra <br />
@@ -29,3 +36,6 @@ In any cases where elemental analysis cannot be carried out (e.g., for air-sensi
 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 />