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){

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1.2: 3H s "CH3"

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7.2: 5H m "ArH"

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}

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IR

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spectrum[ir]{

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3300: 100 "O-H stretch"

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1700: 80 "C=O stretch"

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}

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Mass spectrometry

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spectrum[ms]{

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18: 100% "M+"

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17: 20% "M-1"

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}

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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>