Spectra Formatter

NMR text generator for Supporting Information of scientific papers

Demo

Spectra Formetter demo

Scripting

<script src="dist/spectra-formatter.min.js" type="text/javascript"></script>
<script>
  const config = {
    nuc: '1H',  // nucleus
    area: true,  // enable integration
    ccDigits: 1,  // decimal places in coupling constants
    data: '2, 4.407, 4.328',  // peak data (see below)
    digits: 2,  // decimal places in chemical shifts
    freq: 300,  // measurement frequency in MHz
    printSingletMultiplicity: true,
    solvent: 'CDCl<sub>3</sub>',
  };
  const result = SpectraFormatter.format(config);
  if (result.error) {
    console.log('ERROR:', result.error);
  } else {
    console.log(result.output);
  }
</script>

Writing peak data

The input manners are different depending on the type of nucleus.

• Integrable Spectra (e.g. ¹H, ¹⁹F NMR)
  • For each peaks, the integral value and chemical shifts (δ /ppm) should be written in single line and separated by comma (format: integral, shift). The integral value must be an integer. Trailing commas are not allowed.
  • For split peaks (such as doublet, triplet, doublet of doublets, ...), all split peaks should be gethered into single line (format: integral, shift[1], shift[2], ...). The multiplicities are automatically assigned. The chemical shifts must be written in descending order.
  • For multiplet (complex) peaks, the range of chemical shifts should be specified with ~ (tilde) symbol (format: integral, shift[1]~shift[2]). The chemical shifts must be written in descending order.
• Non-Integrable Spectra (e.g. ¹³C, ³¹P NMR)
  • For each peaks, the chemical shifts (δ /ppm) should be written in single line (format: shift).
  • For split peaks (such as doublet, triplet, doublet of doublets, ...), all split peaks should be gathered into single line (format: shift[1], shift[2], ...). The multiplicities are automatically assigned. The chemical shifts must be written in descending order.
  • For multiplet (complex) peaks, the range of chemical shifts should be specified with ~ (tilde) symbol (format: shift[1]~shift[2]). The chemical shifts must be written in descending order.

Examples

Ethyl benzoate (C₆H₅CO₂CH₂CH₃)

Reference: http://sdbs.riodb.aist.go.jp (National Institute of Advanced Industrial Science and Technology, September 8, 2014) [1460]

¹H NMR

• Input:

  2, 8.133~8.023
  3, 7.627~7.331
  2, 4.489, 4.407, 4.328, 4.250
  3, 1.458, 1.379, 1.299
  

• Output:

  ¹H NMR (90 MHz, CDCl₃) δ 8.13-8.02 (m, 2H), 7.63-7.33 (m, 3H), 4.37 (q, 2H, J = 7.4 Hz), 1.38 (t, 3H, J = 7.2 Hz);

¹³C NMR

• Input:

  166.540
  132.800
  130.620
  129.570
  128.340
  60.900
  14.330
  

• Output:

  ¹³C NMR (25.16 MHz, CDCl₃) δ 166.5, 132.8, 130.6, 129.6, 128.3, 60.9, 14.3;

Specifications

• Supported nucleus: ¹H, ¹³C, ¹⁹F, ³¹P.
• The output format is based on NMR Guidelines for ACS Journals.
• The multiplicities are automatically assigned for: s, d, t, q, quint, dd, dt, td, and m (complex pattern). q and dt are automatically distinguished from dd and td respectively by analysing coupling constants (threshold: J = 1.0 Hz).