3

I'm using chemmacros package to typeset NMR experimental data with coupling constant J with subscripts to designate the two atoms involved. It works fine but when I want to specify which atoms are involved in the coupling (mainly two hydrogens with their position, e.g. H5,H6) I can't do it with a subscript, since the atoms appear in parenthesis and the position as a subscript (like it was a molecular formula).

This is a MWE:

\documentclass[a4paper]{book}
\usepackage[spanish.tabla.notilde]{babel}
\usepackage[utf8]{inputenc}
\usepackage[T1]{fontenc}

\usepackage[version=4]{mhchem}
\usepackage{chemnum,chemstyle}

\usepackage{chemmacros}[2014/01/29] 
\chemsetup[nmr]{
  delta = (ppm) ,
  pos-number = side ,
  use-equal,
  format = \bfseries,
  list=true ,
}
\usepackage{siunitx}
\sisetup{
  separate-uncertainty ,
  per-mode = symbol ,
  range-phrase = -- ,
  detect-mode = false ,
  detect-weight = true ,
  mode = text ,
}

\begin{document}

This is what I have:
\begin{experimental}
\NMR(300)[CDCl3] 6.26 (d, \J[Hz]{7.26}), 5.77 (\#{1}, dt, \J(;H4H5)[Hz]{15.3}, \J(;H5H6)[Hz]{6.6}), 2.23 (\#{2}, t, \J[Hz]{7.6}, \pos{2'}), 2.04 (\#{2}, m, \pos{6})
\end{experimental}

This is what I want:
\begin{experimental}
\NMR(300)[CDCl3] 6.26 (d, \J[Hz]{7.26}), 5.77 (\#{1}, dt, $J_{H4H5}=$  \SI{15.3}{\Hz}, $J_{H5H6}=$  \SI{6.6}{\Hz}), 2.23 (\#{2}, t, \J[Hz]{7.6}, \pos{2'}), 2.04 (\#{2}, m, \pos{6})
\end{experimental}
but subscripts H4H5 neither H5H6 shouldn't be in italics

 \end{document}

Any help would be greatly appreciated.

  • 1
    Perhaps $J_{\mathrm{H4,H5}}=\SI{15.3}{\Hz}$? – egreg Aug 14 '15 at 22:14
  • Yes, with $J_{\mathrm{H4,H5}}=\SI{15.3}{\Hz}$ I get desired result, but I thought there were some way to do it with \J(;⟨nuclei⟩) – Pere Ferriol Aug 15 '15 at 9:49
  • That's why I just wrote a comment. – egreg Aug 15 '15 at 11:19
  • 3
    Add the key coupling-pos=sub at \chemsetup list. – skevin93 Aug 15 '15 at 11:58
  • Good! with coupling-pos=sub it works! thanks! – Pere Ferriol Aug 15 '15 at 16:01
4

As I say in my comment, you can use the coupling-pos key, which controls the position of coupling nuclei. You can set side (default value) or sub. The second value is what you you need.

 \documentclass[a4paper]{book}
\usepackage[english]{babel}
\usepackage[utf8]{inputenc}
\usepackage[T1]{fontenc}

\usepackage{chemmacros}[2014/01/29] 
\chemsetup[nmr]{
  delta = (ppm) ,
  pos-number = side ,
  use-equal,
  format = \bfseries,
  list=true ,
}

\usepackage{siunitx}
\sisetup{
  separate-uncertainty ,
  per-mode = symbol ,
  range-phrase = -- ,
  detect-mode = false ,
  detect-weight = true ,
  mode = text ,
}

\begin{document}
% coupling-pos = side, default value
\begin{experimental}
\NMR(300)[CDCl3] 6.26 (d, \J[Hz]{7.26}), 5.77 (\#{1}, dt, \J(;H4H5)[Hz]{15.3}, \J(;H5H6)[Hz]{6.6}), 2.23 (\#{2}, t, \J[Hz]{7.6}, \pos{2'}), 2.04 (\#{2}, m, \pos{6})
\end{experimental}

% coumpling-pos = sub
\chemsetup[nmr]{ coupling-pos = sub }
\begin{experimental}
\NMR(300)[CDCl3] 6.26 (d, \J[Hz]{7.26}), 5.77 (\#{1}, dt, \J(;H4H5)[Hz]{15.3}, \J(;H5H6)[Hz]{6.6}), 2.23 (\#{2}, t, \J[Hz]{7.6}, \pos{2'}), 2.04 (\#{2}, m, \pos{6})
\end{experimental}

 \end{document}
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