Spectroscopy

AsciiChem captures spectroscopic data — NMR, IR, MS, UV-Vis — in a structured syntax that round-trips to native CML <spectrum> wire.

Syntax

spectrum[type](params){
  position: intensity [multiplicity] ["assignment"]
}

• type — spectrum kind: nmr, ir, ms, uv
• params — key=value pairs (e.g. type=1H, solvent=CDCl3)
• Each peak line: position, intensity, optional multiplicity and quoted assignment

Examples

1H NMR

Source Rendered

spectrum[nmr](type=1H,solvent=CDCl3){ 1.2: 3H s "CH3" 7.2: 5H m "ArH" }

$\mathrm{spectrum}\left[\text{nmr}\right]\begin{array}{cc}\mathrm{type}& \text{1H}\\ \mathrm{solvent}& \text{CDCl3}\end{array}\begin{array}{cccc}1.2& \mathrm{3H}& \mathrm{s}& \text{CH3}\\ 7.2& \mathrm{5H}& \mathrm{m}& \text{ArH}\end{array}$

IR

Source Rendered

spectrum[ir]{ 3300: 100 "O-H stretch" 1700: 80 "C=O stretch" }

$\mathrm{spectrum}\left[\text{ir}\right]\begin{array}{ccc}3300& 100& \text{O-H stretch}\\ 1700& 80& \text{C=O stretch}\end{array}$

Mass spectrometry

Source Rendered

spectrum[ms]{ 18: 100% "M+" 17: 20% "M-1" }

$\mathrm{spectrum}\left[\text{ms}\right]\begin{array}{ccc}18& \mathrm{100\%}& \text{M+}\\ 17& \mathrm{20\%}& \text{M-1}\end{array}$

Peak fields

Field	Required	Example
position	yes	1.2 (ppm for NMR, cm⁻¹ for IR, m/z for MS)
intensity	yes	3H, 100%, 0.8
multiplicity	no	s, d, t, q, m (NMR only)
assignment	no	"CH3" (in double quotes)

CML wire (v0.10+)

Emits as native <spectrum> with <peakList> of <peak> elements:

<molecule>
  <spectrum title="nmr" format="1H" condition="CDCl3">
    <peakList>
      <peak title="CH3" xValue="1.2" yValue="3H" yMultiplicity="s"/>
    </peakList>
  </spectrum>
</molecule>