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Update characterization.mdx
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nicolejung authored Oct 22, 2023
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**How to find and apply information for required standards in chemotion repository**<br />
The <i>page general topics</i> describes the overall idea of how to deal with data in chemotion repository. This page does not contain details on how to deal with analytical data or how to describe certain types of data. This detailed information can be found at the page "details and standards for analyses" and subpages belonging to it. It does not give information on the data files and types that are supported or need to be provided - this information is part of the section "details and standards for data types" in this documentation.

## What should be provided in terms of processes and materials
## Scope

**What kind of data should be or can be provided**<br />
The Chemotion repository was established to store comprehensive information wherever available. If chemical reactions were done, please provide the information on the reaction and the target compounds (including their characterization). Only if the process description is not available or not relevant (e.g. for commercial compounds) sample only data should be submitted. In general, the repository should be used to provide information on scientific processes and their outcome with the full description of both.
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- data should be quoted with decimal points and negative exponents (e.g., 25.8 J K−1 mol−1).
- Use the period as the decimal point, never a comma. Use numerals before and after a decimal point. 0.25 (not .25) 78.0 or 78 (not 78.)
- For ranges in scientific notation, retain all parts of all numbers or avoid ambiguity by use of parentheses or other enclosing marks. 9.2 × 10–3 to 12.6 × 10–3 or (9.2–12.6) × 10–3 (not 9.2 to 12.6 × 10–3)
- Leave a space before and after mathematical operators that function as verbs or conjunctions; that is, they have numbers on both sides or a symbol for a variable on one side and a number on the other. 20 ± 2% 3.24 ± 0.01 4 × 5 cm 8 × 10–4 k ≥ 420 s–1 p < 0.01 Tg = 176 °C.
- Leave a space before and after mathematical operators that function as verbs or conjunctions; that is, they have numbers on both sides or a symbol for a variable on one side and a number on the other.
<i><b>Examples:</i></b> 20 ± 2% 3.24 ± 0.01 4 × 5 cm 8 × 10–4 k ≥ 420 s–1 p < 0.01 Tg = 176 °C.
Exception 1 Leave no space around mathematical operators in subscripts and superscripts. ∆Hn–1 Eλ>353 M(x+y)+
Exception 2 Leave no space around a slash (a/b), a ratio colon (1:10), or a centered dot (PM·V).
- Use an en dash to express “to”: 12–20 mins, 10–13 mL.
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- When element symbols are used with a type of reaction as a noun or adjective, use normal type for the symbol and hyphenate it to the word that follows it. N-acetylated, N-acetylation, N-oxidation, N-oxidized, O-substituted, O-substitution.
- Use italic type for the capital H that denotes indicated or added hydrogen. 1<i>H</i>-1,3-diazepine, 3<i>H</i>-fluorene 2H-indene
- Use Greek letters, not the spelled-out forms, in chemical names to denote position or stereochemistry. Use a hyphen to separate them from the chemical name. α-amino acid (not alpha amino acid), β-naphthol (not beta naphthol).
- Use italic type for positional, stereochemical, configurational, and descriptive structural prefixes when they appear with the chemical name or formula. Use a hyphen to separate them from the chemical name. Accepted prefixes include the following: <i>abeo, ac, altro, amphi, anti, antiprismo, ar, arachno, as, asym, c, catena, cis, cisoid, closo, cyclo, d, dodecahedro, E, endo, erythro, exo, facgem, hexahedro, hexaprismo, hypho, icosahedro, klado, l, m, M, mer, meso, n, nido, o, octahedro, p, P, pentaprismo, quadro, r, R, R∗, rel, retro, ribo, s, S, S∗, sec, sn, sym, syn, t, tert, tetrahedro, threo, trans, transoid, triangulo, triprismo, uns, vic, xylo, Z</i>.
- Use italic type for positional, stereochemical, configurational, and descriptive structural prefixes when they appear with the chemical name or formula. Use a hyphen to separate them from the chemical name. Examples: <i>abeo, ac, altro, amphi, anti, antiprismo, ar, arachno, as, asym, c, catena, cis, cisoid, closo, cyclo, d, dodecahedro, E, endo, erythro, exo, facgem, hexahedro, hexaprismo, hypho, icosahedro, klado, l, m, M, mer, meso, n, nido, o, octahedro, p, P, pentaprismo, quadro, r, R, R∗, rel, retro, ribo, s, S, S∗, sec, sn, sym, syn, t, tert, tetrahedro, threo, trans, transoid, triangulo, triprismo, uns, vic, xylo, Z</i>.
- Do not capitalize prefixes that are shown here as lowercase, even at the beginning of a sentence or in a title and never use lower case for those that are written in capital letters. Enclose the prefixes E, R, R∗, S, S∗, and Z in parentheses. <i>anti</i>-bicyclo[3.2.1]octan-8-amine, <i>ar</i>-chlorotoluene, <i>cis</i>-diamminedichloroplatinum, <i>cyclo</i>-hexasulfur, c-S6; (<i>E,E</i>)-2,4-hexadienoic acid; <i>m</i>-ethylpropylbenzene; <i>o</i>-dibromobenzene, <i>p</i>-aminoacetanilide; (<i>S</i>)-2,3-dihydroxypropanoic acid; 5-<i>sec</i>-butylnonane.
- Multiplying affixes are integral parts of the chemical name; they are set in normal type and are always closed up to the rest of the name (without hyphens). Use hyphens only to set off intervening locants or descriptors. Use enclosing marks (parentheses, brackets, or braces) to ensure clarity or to observe other recommended nomenclature conventions. Multiplying prefixes include the following:
- hemi, mono, di, tri, tetra, penta, hexa, hepta, octa, ennea, nona, deca, deka, undeca, dodeca, etc.
- semi, uni, sesqui, bi, ter, quadri, quater, quinque, sexi, septi, octi, novi, deci, etc.
- bis, tris, tetrakis, pentakis, hexakis, heptakis, octakis, nonakis, decakis, etc. <br />
-- hemi, mono, di, tri, tetra, penta, hexa, hepta, octa, ennea, nona, deca, deka, undeca, dodeca, etc.
-- semi, uni, sesqui, bi, ter, quadri, quater, quinque, sexi, septi, octi, novi, deci, etc.
-- bis, tris, tetrakis, pentakis, hexakis, heptakis, octakis, nonakis, decakis, etc. <br />
Examples: 3,4′-bi-2-naphthol; 2,2′-bipyridine; bis(benzene)chromium(0); 1,4-bis(3-bromo-1- oxopropyl)piperazine; 1,3-bis(diethylamino)propane; di-tert-butyl malonate dichloride.


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