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NMR data has the following format when reported in a paper:

NMR data

How would I go about reporting my EIMS data formally? I tried looking for documents online but couldn't find anything.

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    $\begingroup$ Go to Journal of Organic Chemistry published by ACS. Open any synthesis related paper and click on the Supporting Information. You will see how the MS data is reported in text. $\endgroup$
    – AChem
    Apr 21, 2021 at 20:50
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    $\begingroup$ As so often: Check if there is a policy in your group (if you report in a masters / PhD thesis), or see the SI for typical synthesis publications in the journal you would like to submit to (JOC, OrgLet, BJOC, Synthesis, etc. pp.). Especially for reporting the NMR data, there may be differences (left to right, right to left in ppm scale), but some NMR software (e.g., MNova) helps you to automatically format this by applying a style sheet. $\endgroup$
    – Buttonwood
    Apr 21, 2021 at 20:56
  • $\begingroup$ Thank you! I was looking more for a specific style guide information rather than just copying other papers and taking it on faith that they are following the styleguide perfectly. Thanks for the tip about MNova -- I will have to take a closer look at the documentation. $\endgroup$ Apr 21, 2021 at 21:21
  • $\begingroup$ There is no law to present data in any specific way. These are style guides but not canonical books which should be followed in each letter and spirit. If you like a certain MS results presentation from a good reputable journal, follow it, as long as there are no requirements by the publisher, editor and reviewers. $\endgroup$
    – AChem
    Apr 22, 2021 at 0:06

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Third edition (latest offline edition) of the ACS Style Guide (currently known as The ACS Guide to Scholarly Communication) has a section devoted to reporting analytical data, including mass-spectrometry and EIMS in particular [1, p. 275]:

Mass Spectrometry

MS $m/z$ (relative intensity): $238.2058~(44.8\%),$ $195.1487~(100\%),$ $153.1034 ~(21.2\%).$

GC–MS $m/z$ (% relative intensity, ion): $202~(9,~\ce{M} + 4),$ $200~(32,~\ce{M} + 2),$ $198~(23,~\ce{M+}),$ $142~(35,~\ce{M} - 2\ce{CO}),$ $321~(95,~\ce{M} - \ce{Me}),$ $415~(\ce{M+} - \ce{Cl}).$

HRMS–FAB $(m/z):$ $[\ce{M} + \ce{H}]^+$ calcd for $\ce{C21H38N4O6S},$ $475.259;$ found, $475.256.$

EIMS $(\pu{70 eV})$ $m/z:$ $\ce{M+}~420~(15),$ $241~(15),$ $201~(59),$ $135~(14),$ $69~(23).$

Abbreviations: $m/z$ is the mass-to-charge ratio, $\ce{M}$ is the molecular weight of the molecule itself, $\ce{M+}$ is the molecular ion, HRMS is high-resolution mass spec- trometry, FAB is fast atom bombardment, and EIMS is electron-impact mass spectrometry.

The recommendations for ACS journals also align with the general recommendations given in RSC Experimental data policy — Guide to the presentation of experimental data (accessed 2021-04-22):

Mass spectrometry data

Given in the form: $m/z~183~(\ce{M+},~41\%),$ $168~(38),$ $154~(9),$ $138~(31)$ etc. The molecular ion may be specified as shown if desired. Relative intensities in parentheses (% only included once). Other assignments may be included in the form $m/z~152~(33,~\ce{M} − \ce{CH3CONH2}).$ Metastable peaks may be listed as: $\ce{M^*}~160~(189\to 174),$ $147~(176\to 161),$ etc. The type of spectrum (field desorption, electron impact, etc) should be indicated. Exact masses quoted for identification purposes should be accurate to within $\pu{5 ppm}$ (EI and CI) or $\pu{10 ppm}$ (FAB or LSIMS).

If you are a $\mathrm\LaTeX$ user, check out chemmacros package (TeX.SE) and its spectroscopy module (PDF) which assists with the input of various experimental data.

Reference

  1. The ACS Style Guide: Effective Communication of Scientific Information, 3rd ed.; Coghill, A. M., Garson, L. R., Eds.; American Chemical Society; Oxford University Press: Washington, DC; Oxford; New York, 2006. ISBN 978-0-8412-3999-9.
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    $\begingroup$ Thanks! I am indeed using chemmacros, but this has no support for EIMS input specifically. I am however using it for my NMR data and I can configure it to use the EIMS in this format you described. I can see why I couldn't find anything -- this ACS guide is behind a paywall! Thanks for the info. Could you link the section for NMR as well? I'd like to make sure my styling is correct. $\endgroup$ Apr 21, 2021 at 21:14
  • $\begingroup$ Also would MP be reported as: "M.P.: 206—208ºC"? $\endgroup$ Apr 21, 2021 at 21:16
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    $\begingroup$ Nevermind, I was able to find a PDF copy of the styleguide. Thanks for your help! $\endgroup$ Apr 21, 2021 at 21:18
  • $\begingroup$ Yes I can, but it's better to ask NMR data reporting as a separate question. Fee free to post a new question if that hasn't been asked before. As for the melting point, the example from ACS Style Guide is "mp 175.5 °C (lit.$^{25}$ mp 175–176 °C)". Happy LaTeXing:) $\endgroup$
    – andselisk
    Apr 21, 2021 at 21:18

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