cheminfo / cheminfo/chromatography

Change of format

Open
#42 5 comments 0 reactions 1 assignee View on GitHub

@lpatiny is already working on this.

Since May 5, 2020.

Dominant language
TypeScript
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Description

Today for series 2D we have

    [
      [
        [
          127.5, 83.7, 75.9, 63.9,
           55.9, 43.9, 39.9,   38,
           36.8,   36, 34.8, 31.9,
             29,   28,   18,   17,
           15.9, 13.9
        ],
        [
            58,  33, 227,   31,   38,
           948,  73, 451,   42, 1017,
           258, 905,  42, 1908, 5593,
          1444, 147,  60
        ]
      ],

An array (the time) of array (2 values, mass, intensity) of array (the mass values and the intensity values).

I would like to change this to

    [
      { 
       x :  [
          127.5, 83.7, 75.9, 63.9,
           55.9, 43.9, 39.9,   38,
           36.8,   36, 34.8, 31.9,
             29,   28,   18,   17,
           15.9, 13.9
        ],
       y : [
            58,  33, 227,   31,   38,
           948,  73, 451,   42, 1017,
           258, 905,  42, 1908, 5593,
          1444, 147,  60
        ],
      },

This will allow me to add a third parameter (third dimension) that is in this case the msms. We have indeed mass spectra of GC / MS / MS

This would be of course a major release and will also require major release of jcampconverter and mzdata.

@targos Is this ok for you ?
@josoriom This should solve your problem as well.

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