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Details and Standards

How to find and apply information for required standards in Chemotion repository
  • The current page describes the overall idea of how to deal with data in Chemotion repository.
  • Detailed information about how to deal with analytical data can be found in the section For Analyses.
  • Information on the data files and types that are supported or need to be provided is part of the section For Data Files.

Scope​

What kind of data should be or can be provided​

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). 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.

Description of processes such as chemical reactions​

Chemical reactions and all other processes need to be described in a way that others with a basic domain knowledge can repeat the work. This means that each step of the work needs to be described sufficiently with all relevant details avoiding unusual or ambiguous abbreviations. All precisely measurable reaction parameters (e.g. weights, temperatures, durations etc.) need to be given in explicit numbers/values.

If you repeate a reaction which you've already described previously, a proof of the obtained products in the form of ideally a 1H NMR and 13C NMR each is required. If 1H NMR is suiable for a clear identification and purity control of the product, then 1H NMR only is also sufficient. The analytical proof is expected to be gained from the repeated reaction itself (not from the originally published reaction and the products).

How to distinguish new reactions from repetitions or versions?​

Reaction version: not possible yet - coming soon
Repetition of a reaction: A repetition of a reaction is a reaction that was conducted with the same components, e.g. reagents, reactants and products. The amounts and ratio of the components can be different if there is no influence on the reactions general outcome (= type of the obtained products).
Case 1: If a catalyst is added in a first reaction in 5 mol% and in the second reaction in 2 mol%, the new reaction can be considered as a repetition of the first reaction.
Case 2: If two starting materials are added in the ratio 1:1 in a first reaction and in a second reaction they are added in a ratio of 2:1, them the second reaction is not a repetition of the first reaction and has to be considered as a new reaction.
Case 3: A typical repetition of a reaction is given, if the second reaction follows the same procedure without any changes with respect to the first reaction and gives a different yield due to changes in the purification process.
Case 4: Another typical repetition of a reaction is given, if the second reaction follows the same procedure with changed amounts of the components to perform the reaction on another scale.
New own reaction: A new reaction is everything that is not a reaction version or a reaction repetition and refers to the reactions of one single user or his collaborations.

Characterization 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.

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 1 H or 13C NMR and mass spectrometry data is desired.

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.

Details describing the required data are given in the section For Analyses.

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 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 spectra 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 For Analyses.

Numbers and units​

General formatting​

  • Please use numerals with units of time or measures. Use spaces between numbers and units according to common standards: All combinations of number and unit should be given with spaces (e.g. 12 h, 12 min, 12 °C, 12 mM).
    • Exceptions: number+% (e.g. yield or concentration), and $, ° (angular degrees), ′ (angular minutes), and ″ (angular seconds).
    • Examples: "The product was obtained in 12% yield or 5% methanol in water." Others: $250, 47°8′23″, 180° (but 180 °C).
  • Data should be quoted with decimal points and negative exponents (e.g. 25.8 J K−1mol−1).
  • Use the period as the decimal point, never a comma. Use numerals before and after a decimal point (e.g. 0.25 not .25 and 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.
    • Examples: 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.
    • Examples: 20 ± 2%; 3.24 ± 0.01; 4 × 5 cm; 8 × 10–4; k ≥ 420 s –1; p > 0.01; T = 176 °C. Exception:: Leave no space around a slash (a/b), a ratio colon (1:10), or a centered dot (PM·V).
  • Use the en dash to express 'to' in ranges.
    • Examples: 12–20 mins, 10–13 mL.
    • Exception 1: Please use 'to' (not the en dash) if one or both numbers are negative or include another symbol: –10 to +10 °C; –10 to –20 °C; ≈ 100 to 110; 100 to &gt 110 mL; &lt 1 to 1.5 mg.
    • Exception 2: Please do not use an en dash in combination with 'from' or 'between': from 10 to 20 mL (not: from 10–20 mL), between 1 and 2 hours (not: between 1–2 hours).
  • For very large numbers with units of measure, use scientific notation or choose an appropriate multiplying prefix for the unit to avoid numbers of more than four digits.
    • Examples: 1.2 × 106 s; 3.0 × 104 kg; 5.8 × 10–5 M or 58 µM; 42.3 L (not 42,300 mL or 42 300 mL).
    • Exception 1: In tables, use the same unit and multiplying prefix for all entries in a column, even if some entries therefore require four or more digits.
    • Exception 2: Use the preferred unit of a discipline, even when the numbers require four or more digits: g/L for mass density of fluids kg/m 3 for mass density of solids GPa for modulus of elasticity kPa for fluid pressure MPa for stress.
  • Omit digit grouping by any delimiters such as ".", "," or thin spaces.
  • Use a decimal and a zero following a numeral only when such usage truly represents the precision of the measurement: 27.0 °C and 27 °C are not interchangeable.
  • Use decimals rather than fractions with units of time or measure, except when doing so would imply an unwarranted accuracy e.g. 3.5 h (not: 3½ h) or 5.25 g (not: 5¼ g).

Chemistry-specific general formatting​

  • Use italic type for chemical element symbols that denote attachment to an atom or a site of ligation e.g. B,B′-di-3-pinanyldiborane, bis[(ethylthio)acetato-O,S]platinum, N-acetyl, N-ethylaniline
  • 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.e.g. 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. 1H-1,3-diazepine, 3H-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.
    • Example: α-amino acid (not alpha amino acid); β-naphthol (not beta naphthol); 5α,10β,15α,20α-tetraphenylporphyrin; 17β-Hydroxyandrost-4-en-3-on.
  • 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. These include: 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.
  • 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. e.g. anti-bicyclo[3.2.1]octan-8-amine, ar-chlorotoluene, cis-diamminedichloroplatinum, cyclo-hexasulfur, c-S6; (E,E)-2,4-hexadienoic acid; m-ethylpropylbenzene; o-dibromobenzene, p-aminoacetanilide; (S)-2,3-dihydroxypropanoic acid; 5-sec-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.
    • 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.