Structure/Spectrum Correlations

Some JCAMP files contain structure and peak correlation data. The JCAMPInterpreter will read this data and return it associated with the spectrum.

Creating Canvases

To quickly create Canvases for this type of data, just use the JCAMPInterpreter.makeStructureSpectrumSet() function. The constructor takes two parameters, id and content. The first is the id, which instructs the function how to name the <canvas> elements within the DOM, and the second is content, or the string value of the JCAMP file. The following is a complete example:

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<script>
  new ChemDoodle.io.JCAMPInterpreter().makeStructureSpectrumSet('test', '##TITLE=PARACETAMOL (p-Acetylaminophenol) $$ Begin of the link block\n##JCAMP-DX=5.00 $$ ACD/Spectrus 2012 v 14.01\n##ORIGIN= \n##OWNER= \n##DATA TYPE=LINK\n##BLOCKS=4\n##TITLE=PARACETAMOL (p-Acetylaminophenol) $$ Begin of the structure block\n##JCAMP-CS=3.7 $$ ACD/Spectrus 2012 v 14.01\n##ORIGIN= \n##OWNER= \n##BLOCK_ID=1\n##ATOMLIST=\n$$        AN        AS        NH\n          1         C \n          2         C \n          3         C \n          4         C \n          5         C \n          6         C \n          7         N \n          8         C \n          9         C         3\n          10        O \n          11        O \n          12        H \n          13        H \n          14        H \n          15        H \n          16        H \n          17        H \n##BONDLIST=\n$$        AN1       AN2       BT\n          1         2         S\n          1         3         D\n          1         7         S\n          2         4         D\n          2         12        S\n          3         5         S\n          3         13        S\n          4         6         S\n          4         14        S\n          5         6         D\n          5         15        S\n          6         11        S\n          7         8         S\n          7         16        S\n          8         9         S\n          8         10        D\n          11        17        S\n##XY_RASTER=\n$$        AN        X         Y         Z\n          1         146       63\n          2         146       105\n          3         109       42\n          4         109       126\n          5         73        63\n          6         73        105\n          7         182       42\n          8         219       63\n          9         255       42\n          10        219       105\n          11        36        126\n          12        182       126\n          13        109       0\n          14        109       168\n          15        36        42\n          16        182       0\n          17        0         105\n##$MOLFILE=  $$ Empty String\n  ACD/Labs03071415012D\n  $$ Empty String\n 17 17  0  0  0  0  0  0  0  0 18 V2000\n  145.7152  -63.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  145.7152 -105.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  109.2840  -42.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  109.2840 -126.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   72.8567  -63.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n   72.8567 -105.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  182.1432  -42.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n  218.5719  -63.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  255.0000  -42.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  218.5723 -105.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n   36.4281 -126.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\n  182.1431 -126.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n  109.2830   -0.0006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n  109.2828 -168.2559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n   36.4282  -42.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n  182.1428    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n    0.0000 -105.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0  0  0  0\n  1  3  2  0  0  0  0\n  1  7  1  0  0  0  0\n  2  4  2  0  0  0  0\n  2 12  1  0  0  0  0\n  3  5  1  0  0  0  0\n  3 13  1  0  0  0  0\n  4  6  1  0  0  0  0\n  4 14  1  0  0  0  0\n  5  6  2  0  0  0  0\n  5 15  1  0  0  0  0\n  6 11  1  0  0  0  0\n  7  8  1  0  0  0  0\n  7 16  1  0  0  0  0\n  8  9  1  0  0  0  0\n  8 10  2  0  0  0  0\n 11 17  1  0  0  0  0\nM  ZZC   1 4\nM  ZZC   2 3\nM  ZZC   3 5\nM  ZZC   4 2\nM  ZZC   5 6\nM  ZZC   6 1\nM  ZZC   7 8\nM  ZZC   8 9\nM  ZZC   9 11\nM  ZZC  10 10\nM  ZZC  11 7\nM  ZZC  12 3a\nM  ZZC  13 5a\nM  ZZC  14 2a\nM  ZZC  15 6a\nM  ZZC  16 8a\nM  ZZC  17 7a\nM  END\n$$$$\n\n##CROSS REFERENCE=NMR PEAK ASSIGNMENTS: BLOCK_ID = 2\n##END=$$ End of the structure block\n##TITLE=PARACETAMOL (p-Acetylaminophenol) $$ Begin of the assignment block\n##JCAMP-DX=5.00 $$ ACD/Spectrus 2012 v 14.01\n##ORIGIN= \n##OWNER= \n##CROSS REFERENCE=STRUCTURE: BLOCK_ID = 1\n##BLOCK_ID=2\n##.OBSERVE FREQUENCY=300.03180\n##.OBSERVE NUCLEUS=^1H\n##DATA TYPE=NMR PEAK ASSIGNMENTS\n##DATA CLASS=ASSIGNMENTS\n##NPOINTS=7\n##XUNITS=PPM\n##YUNITS=ARBITRARY UNITS\n##PEAK ASSIGNMENTS=(XYMA)\n(1.99527,1.00, ,<9>)\n(6.71349,0.34, ,<14>)\n(6.71349,0.34, ,<15>)\n(7.36380,0.34, ,<12>)\n(7.36380,0.34, ,<13>)\n(9.66946,0.16, ,<17>)\n(9.66946,0.16, ,<16>)\n##END=$$ End of the assignment block\n##TITLE=PARACETAMOL (p-Acetylaminophenol) $$ Begin of the peaks block\n##JCAMP-DX=5.00 $$ ACD/Spectrus 2012 v 14.01\n##ORIGIN= \n##OWNER= \n##BLOCK_ID=3\n##DATA TYPE=NMR SPECTRUM\n##DATA CLASS=PEAK TABLE\n##.OBSERVE FREQUENCY=300.03180\n##.OBSERVE NUCLEUS=^1H\n##NPOINTS=7\n##FIRSTX=1.99751592\n##LASTX=9.65193939\n##MAXX=21455662.00000000\n##MINX=3521054.50000000\n##MAXY=0.00000000\n##MINY=0.00000000\n##XFACTOR=1.0000000000\n##YFACTOR=21455662.000000000000000\n##FIRSTY=21455662.00000000\n##XUNITS=PPM\n##YUNITS=ARBITRARY UNITS\n##PEAK TABLE=(XY..XY)\n1.99752, 1\n6.69714, 0.3253\n6.72637, 0.3424\n7.35181, 0.338\n7.38201, 0.3103\n9.15509, 0.2234\n9.65194, 0.1641\n##END=$$ End of the peaks block\n##TITLE=PARACETAMOL (p-Acetylaminophenol) $$ Begin of the data block\n##JCAMP-DX=5.00 $$ ACD/Spectrus 2012 v 14.01\n##BLOCK_ID=4\n##DATE=12 Nov 2007 10:22:46 \n##DATA TYPE=NMR SPECTRUM\n##DATA CLASS=XYDATA\n##ORIGIN=Bruker BioSpin GmbH\n##OWNER=ochem\n##.OBSERVE FREQUENCY=300.03180\n##.ACQUISITION TIME=3.42119\n##.ZERO FILL=0\n##.SHIFT REFERENCE=INTERNAL,  ,16384, -1.9802\n##.OBSERVE NUCLEUS=^1H\n##.ACQUISITION MODE=SIMULTANEOUS\n##SPECTROMETER/DATA SYSTEM=??\n##.SOLVENT 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=====================================================\n$$ Start of Advanced Chemistry Development specific data\n$$ =====================================================\n##$INTEGRALS=ACDTABLE(X1,X2,LogValue)\n(1.8652,2.1253,3.073)\n(6.675,6.752,1.9999)\n(7.3253,7.4023,1.9835)\n(8.9849,9.3135,1.0261)\n(9.5188,9.8201,1.0136)\n\n$$ =====================================================\n$$ End of Advanced Chemistry Development specific data\n$$ =====================================================\n##END=$$ End of the data block\n##END=$$ End of the link block\n');
</script>

Usage

In the molecule Canvas, hovering close to a nucleus that has a peak correlation defined will highlight that nucleus and any other nuclei in its group along with highlighting the corresponding peak. In the spectrum Canvas, the inverse is performed: hovering close to a peak that has correlated nuclei associated with it will highlight the set.

Mobile Support

Because the ChemDoodle Web Components are already mobile aware, these components work on mobile devices. However, they work with the hover events on mouse based platforms, which do not exist on mobile platforms. Due to this, the events are instead bound to touch events. So a touch down and drag will hover nuclei and peaks, while a touch end will deselect.

Custom Canvas Size and Location

The function will create the two Canvases of predetermined size and lay them out in the document where the function was called. Instead of creating the Canvases in this way, you may manually declare two <canvas> elements in the DOM and id them according to the following rules. ID the molecule <canvas> as “x_molecule” and the spectrum <canvas> as “x_spectrum” and then send in “x” (where x is anything) to the JCAMPInterpreter.makeStructureSpectrumSet() function as the id.

Customizing Visual Specifications

The JCAMPInterpreter.makeStructureSpectrumSet() function will return an array of length 2, containing the built molecule Canvas and spectrum Canvas in that order. You can modify the visual specifications of these Canvases to achieve the desired graphics and then call repaint() on each.

Customizing Behavior

To customize the behavior and other specific features, such as how highlights are drawn, just modify or override parts of the JCAMPInterpreter.makeStructureSpectrumSet() function in the JCAMPInterpreter class.

Obtaining the Molecule Data Structure

To just obtain the molecule defined in the JCAMP file, just call the JCAMPInterpreter.read() or ChemDoodle.readJCAMP() functions. The spectrum that is returned will have a molecule parameter defined by the molecule data of the input file if present.