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cheminfo / convert-to-jcamp

Convert strings into JCAMP
https://cheminfo.github.io/convert-to-jcamp/
MIT License
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Prepare info to jcamp #82

Closed jobo322 closed 2 months ago

jobo322 commented 3 months ago

it is the new input to create a functional jcamp

 const data = {
      x: {
        data: xy.x,
        frequency,
        label: 'Chemical Shift (ppm)',
      },
      r: {
        data: xy.y,
        label: 'Real data',
      },
    };
    const jcamp = from1DNMRVariables(data, {
      xyEncoding: 'DIFDUP',
      info: {
        nucleus: '1H',
        title: '1H NMR',
        dataType: 'NMR Spectrum',
        '.OBSERVE FREQUENCY': frequency,
      },
    });