The isoenum-webgui GUI Reference

Home View

The home view allows the user to select a CSV or JSON file or create an example project.

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Accepted File Formats

CSV

  • CSV file containing InChI strings:
Base Identifier
"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"
"InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1"
  • CSV file containing “Base Identifier” header and InChI strings:
Base Identifier
"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"
"InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1"
  • CSV file saved from the InChI Table View:
Name,Base Identifier,ISO,CHG,Repr Identifier
acetic acid,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",13:C:1<br>13:C:2,O:4:-1,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1,2+1/fC2H3O2/q-1"
benzene,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,,,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",,,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1"

JSON

  • JSON file saved from the InChI Table View:
{
    "d3f60ba7-0098-4af7-999a-a506823539c1": {
        "Name": "acetic acid",
        "Base Identifier": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",
        "Base SVG Str": "<?xml version=\"1.0\"?>\n<svg version=\"1.1\" id=\"topsvg\"\nxmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"\nxmlns:cml=\"http://www.xml-cml.org/schema\" x=\"0\" y=\"0\" width=\"200px\" height=\"200px\" viewBox=\"0 0 100 100\">\n<title> - Open Babel Depiction</title>\n<g transform=\"translate(0,0)\">\n<svg width=\"100\" height=\"100\" x=\"0\" y=\"0\" viewBox=\"0 0 149.282 140\"\nfont-family=\"sans-serif\" stroke=\"rgb(76,76,76)\" stroke-width=\"2\"  stroke-linecap=\"round\">\n<line x1=\"98.0\" y1=\"93.5\" x2=\"74.6\" y2=\"80.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"71.6\" y1=\"80.0\" x2=\"71.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"77.6\" y1=\"80.0\" x2=\"77.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"74.6\" y1=\"80.0\" x2=\"51.3\" y2=\"93.5\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<text x=\"105.282032\" y=\"108.000000\" fill=\"rgb(102,102,102)\"  stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"16\" >CH</text>\n<text x=\"129.282032\" y=\"111.680000\" fill=\"rgb(102,102,102)\"  stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"13\" >3</text>\n<text x=\"68.641016\" y=\"48.000000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"22.000000\" y=\"108.000000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >HO</text>\n<text x=\"109.282032\" y=\"100.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >1</text>\n<text x=\"74.641016\" y=\"80.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >2</text>\n<text x=\"74.641016\" y=\"40.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >3</text>\n<text x=\"40.000000\" y=\"100.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >4</text>\n</svg>\n<cml:molecule>\n <cml:atomArray>\n  <cml:atom id=\"a1\" elementType=\"C\" x2=\"1.732051\" y2=\"-0.000000\"/>\n  <cml:atom id=\"a2\" elementType=\"C\" x2=\"0.866025\" y2=\"0.500000\"/>\n  <cml:atom id=\"a3\" elementType=\"O\" x2=\"0.866025\" y2=\"1.500000\"/>\n  <cml:atom id=\"a4\" elementType=\"O\" x2=\"-0.000000\" y2=\"-0.000000\"/>\n </cml:atomArray>\n <cml:bondArray>\n  <cml:bond atomRefs2=\"a1 a2\" order=\"1\"/>\n  <cml:bond atomRefs2=\"a2 a3\" order=\"2\"/>\n  <cml:bond atomRefs2=\"a2 a4\" order=\"1\"/>\n </cml:bondArray>\n</cml:molecule>\n</g>\n<text font-size=\"18.000000\" fill =\"gray\" font-family=\"sans-serif\"\nx=\"10.000000\" y=\"20.000000\" ></text>\n</svg>\n",
        "Base SVG": "<a href=\"/molfile/d3f60ba7-0098-4af7-999a-a506823539c1/base\" class=\"popup\"><?xml version=\"1.0\"?>\n<svg version=\"1.1\" id=\"topsvg\"\nxmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"\nxmlns:cml=\"http://www.xml-cml.org/schema\" x=\"0\" y=\"0\" width=\"200px\" height=\"200px\" viewBox=\"0 0 100 100\">\n<title> - Open Babel Depiction</title>\n<g transform=\"translate(0,0)\">\n<svg width=\"100\" height=\"100\" x=\"0\" y=\"0\" viewBox=\"0 0 149.282 140\"\nfont-family=\"sans-serif\" stroke=\"rgb(76,76,76)\" stroke-width=\"2\"  stroke-linecap=\"round\">\n<line x1=\"98.0\" y1=\"93.5\" x2=\"74.6\" y2=\"80.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"71.6\" y1=\"80.0\" x2=\"71.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"77.6\" y1=\"80.0\" x2=\"77.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"74.6\" y1=\"80.0\" x2=\"51.3\" y2=\"93.5\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<text x=\"105.282032\" y=\"108.000000\" fill=\"rgb(102,102,102)\"  stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"16\" >CH</text>\n<text x=\"129.282032\" y=\"111.680000\" fill=\"rgb(102,102,102)\"  stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"13\" >3</text>\n<text x=\"68.641016\" y=\"48.000000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"22.000000\" y=\"108.000000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >HO</text>\n<text x=\"109.282032\" y=\"100.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >1</text>\n<text x=\"74.641016\" y=\"80.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >2</text>\n<text x=\"74.641016\" y=\"40.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >3</text>\n<text x=\"40.000000\" y=\"100.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >4</text>\n</svg>\n<cml:molecule>\n <cml:atomArray>\n  <cml:atom id=\"a1\" elementType=\"C\" x2=\"1.732051\" y2=\"-0.000000\"/>\n  <cml:atom id=\"a2\" elementType=\"C\" x2=\"0.866025\" y2=\"0.500000\"/>\n  <cml:atom id=\"a3\" elementType=\"O\" x2=\"0.866025\" y2=\"1.500000\"/>\n  <cml:atom id=\"a4\" elementType=\"O\" x2=\"-0.000000\" y2=\"-0.000000\"/>\n </cml:atomArray>\n <cml:bondArray>\n  <cml:bond atomRefs2=\"a1 a2\" order=\"1\"/>\n  <cml:bond atomRefs2=\"a2 a3\" order=\"2\"/>\n  <cml:bond atomRefs2=\"a2 a4\" order=\"1\"/>\n </cml:bondArray>\n</cml:molecule>\n</g>\n<text font-size=\"18.000000\" fill =\"gray\" font-family=\"sans-serif\"\nx=\"10.000000\" y=\"20.000000\" ></text>\n</svg>\n</a>",
        "Base Molfile": "\nOpenBabel08091912052D\n\n  8  7  0  0  0  0  0  0  0  0999 V2000\n    1.7321   -0.0000    0.0000   C 0  0  0  0  0  0  0  0  0  0  0  0\n    0.8660    0.5000    0.0000   C 0  0  0  0  0  0  0  0  0  0  0  0\n    0.8660    1.5000    0.0000   O 0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0000   -0.0000    0.0000   O 0  0  0  0  0  0  0  0  0  0  0  0\n    1.7321   -1.0700    0.0000   H 0  0  0  0  0  0  0  0  0  0  0  0\n    2.6587    0.5350    0.0000   H 0  0  0  0  0  0  0  0  0  0  0  0\n    2.6587   -0.5350    0.0000   H 0  0  0  0  0  0  0  0  0  0  0  0\n   -0.8115    0.4685    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  5  1  0  0  0  0\n  1  6  1  0  0  0  0\n  1  7  1  0  0  0  0\n  2  3  2  0  0  0  0\n  2  4  1  0  0  0  0\n  4  8  1  0  0  0  0\nM  END\n",
        "ISO": "13:C:1<br>13:C:2",
        "CHG": "O:4:-1",
        "Repr Identifier": "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1,2+1/fC2H3O2/q-1",
        "Repr SVG Str": "<?xml version=\"1.0\"?>\n<svg version=\"1.1\" id=\"topsvg\"\nxmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"\nxmlns:cml=\"http://www.xml-cml.org/schema\" x=\"0\" y=\"0\" width=\"200px\" height=\"200px\" viewBox=\"0 0 100 100\">\n<title> - Open Babel Depiction</title>\n<g transform=\"translate(0,0)\">\n<svg width=\"100\" height=\"100\" x=\"0\" y=\"0\" viewBox=\"0 0 149.282 140\"\nfont-family=\"sans-serif\" stroke=\"rgb(76,76,76)\" stroke-width=\"2\"  stroke-linecap=\"round\">\n<line x1=\"98.0\" y1=\"93.5\" x2=\"74.6\" y2=\"80.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"71.6\" y1=\"80.0\" x2=\"71.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"77.6\" y1=\"80.0\" x2=\"77.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"74.6\" y1=\"80.0\" x2=\"51.3\" y2=\"93.5\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<text x=\"105.282032\" y=\"108.000000\" fill=\"rgb(102,102,102)\"  stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"16\" >CH</text>\n<text x=\"129.282032\" y=\"111.680000\" fill=\"rgb(102,102,102)\"  stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"13\" >3</text>\n<text x=\"68.641016\" y=\"48.000000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"44.800000\" y=\"85.888000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >_</text>\n<text x=\"34.000000\" y=\"108.000000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"109.282032\" y=\"100.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >1</text>\n<text x=\"74.641016\" y=\"80.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >2</text>\n<text x=\"74.641016\" y=\"40.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >3</text>\n<text x=\"40.000000\" y=\"100.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >4</text>\n</svg>\n<cml:molecule formalCharge=\"-1\">\n <cml:atomArray>\n  <cml:atom id=\"a1\" elementType=\"C\" isotope=\"13\" x2=\"1.732051\" y2=\"-0.000000\"/>\n  <cml:atom id=\"a2\" elementType=\"C\" isotope=\"13\" x2=\"0.866025\" y2=\"0.500000\"/>\n  <cml:atom id=\"a3\" elementType=\"O\" x2=\"0.866025\" y2=\"1.500000\"/>\n  <cml:atom id=\"a4\" elementType=\"O\" formalCharge=\"-1\" x2=\"-0.000000\" y2=\"-0.000000\"/>\n </cml:atomArray>\n <cml:bondArray>\n  <cml:bond atomRefs2=\"a1 a2\" order=\"1\"/>\n  <cml:bond atomRefs2=\"a2 a3\" order=\"2\"/>\n  <cml:bond atomRefs2=\"a2 a4\" order=\"1\"/>\n </cml:bondArray>\n</cml:molecule>\n</g>\n<text font-size=\"18.000000\" fill =\"gray\" font-family=\"sans-serif\"\nx=\"10.000000\" y=\"20.000000\" ></text>\n</svg>\n",
        "Repr SVG": "<a href=\"/molfile/d3f60ba7-0098-4af7-999a-a506823539c1/repr\" class=\"popup\"><?xml version=\"1.0\"?>\n<svg version=\"1.1\" id=\"topsvg\"\nxmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"\nxmlns:cml=\"http://www.xml-cml.org/schema\" x=\"0\" y=\"0\" width=\"200px\" height=\"200px\" viewBox=\"0 0 100 100\">\n<title> - Open Babel Depiction</title>\n<g transform=\"translate(0,0)\">\n<svg width=\"100\" height=\"100\" x=\"0\" y=\"0\" viewBox=\"0 0 149.282 140\"\nfont-family=\"sans-serif\" stroke=\"rgb(76,76,76)\" stroke-width=\"2\"  stroke-linecap=\"round\">\n<line x1=\"98.0\" y1=\"93.5\" x2=\"74.6\" y2=\"80.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"71.6\" y1=\"80.0\" x2=\"71.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"77.6\" y1=\"80.0\" x2=\"77.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"74.6\" y1=\"80.0\" x2=\"51.3\" y2=\"93.5\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<text x=\"105.282032\" y=\"108.000000\" fill=\"rgb(102,102,102)\"  stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"16\" >CH</text>\n<text x=\"129.282032\" y=\"111.680000\" fill=\"rgb(102,102,102)\"  stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"13\" >3</text>\n<text x=\"68.641016\" y=\"48.000000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"44.800000\" y=\"85.888000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >_</text>\n<text x=\"34.000000\" y=\"108.000000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"109.282032\" y=\"100.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >1</text>\n<text x=\"74.641016\" y=\"80.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >2</text>\n<text x=\"74.641016\" y=\"40.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >3</text>\n<text x=\"40.000000\" y=\"100.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >4</text>\n</svg>\n<cml:molecule formalCharge=\"-1\">\n <cml:atomArray>\n  <cml:atom id=\"a1\" elementType=\"C\" isotope=\"13\" x2=\"1.732051\" y2=\"-0.000000\"/>\n  <cml:atom id=\"a2\" elementType=\"C\" isotope=\"13\" x2=\"0.866025\" y2=\"0.500000\"/>\n  <cml:atom id=\"a3\" elementType=\"O\" x2=\"0.866025\" y2=\"1.500000\"/>\n  <cml:atom id=\"a4\" elementType=\"O\" formalCharge=\"-1\" x2=\"-0.000000\" y2=\"-0.000000\"/>\n </cml:atomArray>\n <cml:bondArray>\n  <cml:bond atomRefs2=\"a1 a2\" order=\"1\"/>\n  <cml:bond atomRefs2=\"a2 a3\" order=\"2\"/>\n  <cml:bond atomRefs2=\"a2 a4\" order=\"1\"/>\n </cml:bondArray>\n</cml:molecule>\n</g>\n<text font-size=\"18.000000\" fill =\"gray\" font-family=\"sans-serif\"\nx=\"10.000000\" y=\"20.000000\" ></text>\n</svg>\n</a>",
        "Repr Molfile": "\nOpenBabel08091912052D\n\n  7  6  0  0  0  0  0  0  0  0999 V2000\n    1.7321   -0.0000    0.0000   C 0  0  0  0  0  0  0  0  0  0  0  0\n    0.8660    0.5000    0.0000   C 0  0  0  0  0  0  0  0  0  0  0  0\n    0.8660    1.5000    0.0000   O 0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0000   -0.0000    0.0000   O 0  5  0  0  0  0  0  0  0  0  0  0\n    1.7321   -1.0700    0.0000   H 0  0  0  0  0  0  0  0  0  0  0  0\n    2.6587    0.5350    0.0000   H 0  0  0  0  0  0  0  0  0  0  0  0\n    2.6587   -0.5350    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  5  1  0  0  0  0\n  1  6  1  0  0  0  0\n  1  7  1  0  0  0  0\n  2  3  2  0  0  0  0\n  2  4  1  0  0  0  0\nM  ISO  1   1  13\nM  ISO  1   2  13\nM  CHG  1   4  -1\nM  END\n",
        "record_id": "d3f60ba7-0098-4af7-999a-a506823539c1",
        "error_message": ""
    },
    "3f003e7b-0e5d-40b8-a3f9-cc6581f0ee15": {
        "Name": "benzene",
        "Base Identifier": "InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H",
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}
  • JSON file saved from NMR specific tables view:
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        "ISO": "13:C:1<br>13:C:2",
        "CHG": "O:4:-1",
        "Repr Identifier": "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1,2+1/fC2H3O2/q-1",
        "Repr SVG Str": "<?xml version=\"1.0\"?>\n<svg version=\"1.1\" id=\"topsvg\"\nxmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"\nxmlns:cml=\"http://www.xml-cml.org/schema\" x=\"0\" y=\"0\" width=\"200px\" height=\"200px\" viewBox=\"0 0 100 100\">\n<title> - Open Babel Depiction</title>\n<g transform=\"translate(0,0)\">\n<svg width=\"100\" height=\"100\" x=\"0\" y=\"0\" viewBox=\"0 0 149.282 140\"\nfont-family=\"sans-serif\" stroke=\"rgb(76,76,76)\" stroke-width=\"2\"  stroke-linecap=\"round\">\n<line x1=\"98.0\" y1=\"93.5\" x2=\"74.6\" y2=\"80.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"71.6\" y1=\"80.0\" x2=\"71.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"77.6\" y1=\"80.0\" x2=\"77.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"74.6\" y1=\"80.0\" x2=\"51.3\" y2=\"93.5\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<text x=\"105.282032\" y=\"108.000000\" fill=\"rgb(102,102,102)\"  stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"16\" >CH</text>\n<text x=\"129.282032\" y=\"111.680000\" fill=\"rgb(102,102,102)\"  stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"13\" >3</text>\n<text x=\"68.641016\" y=\"48.000000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"44.800000\" y=\"85.888000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >_</text>\n<text x=\"34.000000\" y=\"108.000000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"109.282032\" y=\"100.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >1</text>\n<text x=\"74.641016\" y=\"80.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >2</text>\n<text x=\"74.641016\" y=\"40.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >3</text>\n<text x=\"40.000000\" y=\"100.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >4</text>\n</svg>\n<cml:molecule formalCharge=\"-1\">\n <cml:atomArray>\n  <cml:atom id=\"a1\" elementType=\"C\" isotope=\"13\" x2=\"1.732051\" y2=\"-0.000000\"/>\n  <cml:atom id=\"a2\" elementType=\"C\" isotope=\"13\" x2=\"0.866025\" y2=\"0.500000\"/>\n  <cml:atom id=\"a3\" elementType=\"O\" x2=\"0.866025\" y2=\"1.500000\"/>\n  <cml:atom id=\"a4\" elementType=\"O\" formalCharge=\"-1\" x2=\"-0.000000\" y2=\"-0.000000\"/>\n </cml:atomArray>\n <cml:bondArray>\n  <cml:bond atomRefs2=\"a1 a2\" order=\"1\"/>\n  <cml:bond atomRefs2=\"a2 a3\" order=\"2\"/>\n  <cml:bond atomRefs2=\"a2 a4\" order=\"1\"/>\n </cml:bondArray>\n</cml:molecule>\n</g>\n<text font-size=\"18.000000\" fill =\"gray\" font-family=\"sans-serif\"\nx=\"10.000000\" y=\"20.000000\" ></text>\n</svg>\n",
        "Repr SVG": "<a href=\"/molfile/d3f60ba7-0098-4af7-999a-a506823539c1/repr\" class=\"popup\"><?xml version=\"1.0\"?>\n<svg version=\"1.1\" id=\"topsvg\"\nxmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"\nxmlns:cml=\"http://www.xml-cml.org/schema\" x=\"0\" y=\"0\" width=\"200px\" height=\"200px\" viewBox=\"0 0 100 100\">\n<title> - Open Babel Depiction</title>\n<g transform=\"translate(0,0)\">\n<svg width=\"100\" height=\"100\" x=\"0\" y=\"0\" viewBox=\"0 0 149.282 140\"\nfont-family=\"sans-serif\" stroke=\"rgb(76,76,76)\" stroke-width=\"2\"  stroke-linecap=\"round\">\n<line x1=\"98.0\" y1=\"93.5\" x2=\"74.6\" y2=\"80.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"71.6\" y1=\"80.0\" x2=\"71.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"77.6\" y1=\"80.0\" x2=\"77.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<line x1=\"74.6\" y1=\"80.0\" x2=\"51.3\" y2=\"93.5\" stroke=\"rgb(76,76,76)\"  stroke-width=\"2.0\"/>\n<text x=\"105.282032\" y=\"108.000000\" fill=\"rgb(102,102,102)\"  stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"16\" >CH</text>\n<text x=\"129.282032\" y=\"111.680000\" fill=\"rgb(102,102,102)\"  stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"13\" >3</text>\n<text x=\"68.641016\" y=\"48.000000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"44.800000\" y=\"85.888000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >_</text>\n<text x=\"34.000000\" y=\"108.000000\" fill=\"rgb(255,12,12)\"  stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"109.282032\" y=\"100.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >1</text>\n<text x=\"74.641016\" y=\"80.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >2</text>\n<text x=\"74.641016\" y=\"40.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >3</text>\n<text x=\"40.000000\" y=\"100.000000\" fill=\"rgb(255,0,0)\"  stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >4</text>\n</svg>\n<cml:molecule formalCharge=\"-1\">\n <cml:atomArray>\n  <cml:atom id=\"a1\" elementType=\"C\" isotope=\"13\" x2=\"1.732051\" y2=\"-0.000000\"/>\n  <cml:atom id=\"a2\" elementType=\"C\" isotope=\"13\" x2=\"0.866025\" y2=\"0.500000\"/>\n  <cml:atom id=\"a3\" elementType=\"O\" x2=\"0.866025\" y2=\"1.500000\"/>\n  <cml:atom id=\"a4\" elementType=\"O\" formalCharge=\"-1\" x2=\"-0.000000\" y2=\"-0.000000\"/>\n </cml:atomArray>\n <cml:bondArray>\n  <cml:bond atomRefs2=\"a1 a2\" order=\"1\"/>\n  <cml:bond atomRefs2=\"a2 a3\" order=\"2\"/>\n  <cml:bond atomRefs2=\"a2 a4\" order=\"1\"/>\n </cml:bondArray>\n</cml:molecule>\n</g>\n<text font-size=\"18.000000\" fill =\"gray\" font-family=\"sans-serif\"\nx=\"10.000000\" y=\"20.000000\" ></text>\n</svg>\n</a>",
        "Repr Molfile": "\nOpenBabel08091912052D\n\n  7  6  0  0  0  0  0  0  0  0999 V2000\n    1.7321   -0.0000    0.0000   C 0  0  0  0  0  0  0  0  0  0  0  0\n    0.8660    0.5000    0.0000   C 0  0  0  0  0  0  0  0  0  0  0  0\n    0.8660    1.5000    0.0000   O 0  0  0  0  0  0  0  0  0  0  0  0\n   -0.0000   -0.0000    0.0000   O 0  5  0  0  0  0  0  0  0  0  0  0\n    1.7321   -1.0700    0.0000   H 0  0  0  0  0  0  0  0  0  0  0  0\n    2.6587    0.5350    0.0000   H 0  0  0  0  0  0  0  0  0  0  0  0\n    2.6587   -0.5350    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  5  1  0  0  0  0\n  1  6  1  0  0  0  0\n  1  7  1  0  0  0  0\n  2  3  2  0  0  0  0\n  2  4  1  0  0  0  0\nM  ISO  1   1  13\nM  ISO  1   2  13\nM  CHG  1   4  -1\nM  END\n",
        "record_id": "d3f60ba7-0098-4af7-999a-a506823539c1",
        "error_message": "",
        "NMR": {
            "1D1H": {
                "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1,2+1/fC2H3O2/q-1": {
                    "d3f60ba7-0098-4af7-999a-a506823539c1_1": {
                        "descr": [
                            "[1H5,1H6,1H7:C1]HResonance"
                        ],
                        "inchi": "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1H3,2+1/fC2H3O2/q-1",
                        "me_group": "ME1",
                        "row_id": "d3f60ba7-0098-4af7-999a-a506823539c1_1"
                    },
                    "d3f60ba7-0098-4af7-999a-a506823539c1_2": {
                        "descr": [
                            "[1H5,1H6,1H7:C1]HResonance",
                            "[1H5,1H6,1H7:13C1]J1CH"
                        ],
                        "inchi": "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1H3,2+1/fC2H3O2/q-1",
                        "me_group": "ME2",
                        "row_id": "d3f60ba7-0098-4af7-999a-a506823539c1_2"
                    }
                }
            }
        }
    }
}

InChI Table View

The InChI Table View provides an editable table interface where the user can update/change the metabolite name, base identifier, isotopic properties and atom charges.

_images/table.png

How to update isotopic properties.

  • Use isotope:atom:atom_number format to specify ISO properties. For example:

    • 13:C:1 means that carbon atom at position 1 is isotope 13.
    • 13:C:2 means that carbon atom at position 2 is isotope 13.
_images/table_iso.png

How to update charge properties.

  • Use atom:atom_number:charge format to specify CHG properties. For example:

    • O:4:-1 means that oxygen atom at position 4 has charge -1
_images/table_iso_chg.png

How to add/remove new row to table.

  • The user can also add a new editable row by using “Add row” button and insert valid InChI string.
_images/table_add_row.png
  • The user can update the row by using the “Update” button to generate base and representative identifiers and their corresponding visualizations.
_images/table_add_row_update.png
  • The user can remove the row by using the “Remove” button in the corresponding table row.
_images/table_remove_row.png

How to view corresponding Molfile.

  • The user can view the corresponding Molfile for both base and representative InChI by clicking on the metabolite image (i.e. Base SVG or Repr SVG columns).

    • Base Molfile:
    _images/molfile_base.png
    • Repr Molfile:
    _images/molfile_repr.png

How to save table view.

  • The user can save the table into CSV or JSON files to save their progress.
_images/table_save.png

How to generate NMR specific InChI.

  • To generate NMR specific InChI for metabolites, the user needs to select the appropriate NMR experiment type and click the “Use NMR specific InChI”.
_images/table_generate_nmr_inchi.png

NMR specific InChI Table View

  • NMR specific InChI table view provides the interface where the user can see NMR specific InChI tables based upon selected NMR experiment type description.
_images/nmrtable.png

How to select NMR specific InChI.

  • The user can examine tables that contain “Resonance Description” and corresponding “NMR specific InChI” to save the appropriate identifiers that correspond to peaks in their NMR spectra.
_images/nmrtable_select.png
  • The user can sort NMR specific tables by “Resonance Description”, “NMR specific InChI”, and “ME Group”. “ME” stands for “Magnetically Equivalent” InChI - ones that have similar “Resonance Description” and identical InChI strings.
_images/nmrtable_select_sort.png

How to save NMR table view.

  • The user can save the NMR table into CSV or JSON files to save their progress.
_images/nmrtable_save.png
  • Save to JSON is intended to save the project state, while save to CSV will create a CSV file that will contain NMR specific InChI that can be directly used for data deposition.
Name,Base Identifier,Repr Identifier,Resonance Description,NMR Specific InChI
acetic acid,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1,2+1/fC2H3O2/q-1","[1H5,1H6,1H7:C1]HResonance","InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1H3,2+1/fC2H3O2/q-1"
acetic acid,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1,2+1/fC2H3O2/q-1","[1H5,1H6,1H7:C1]HResonance + [1H5,1H6,1H7:13C1]J1CH","InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1H3,2+1/fC2H3O2/q-1"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H9,1H10,1H11:C1]HResonance","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1H3/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H9,1H10,1H11:C1]HResonance + [1H9,1H10,1H11:13C1]J1CH","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1H3/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H9,1H10,1H11:C1]HResonance + [1H9,1H10,1H11:1H15]J3HH","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1H3,3H/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H9,1H10,1H11:C1]HResonance + [1H9,1H10,1H11:13C1]J1CH + [1H9,1H10,1H11:1H15]J3HH","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1H3,3H/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H12,1H13,1H14:C2]HResonance","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1H3/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H12,1H13,1H14:C2]HResonance + [1H12,1H13,1H14:13C2]J1CH","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1H3/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H12,1H13,1H14:C2]HResonance + [1H12,1H13,1H14:1H15]J3HH","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1H3,3H/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H12,1H13,1H14:C2]HResonance + [1H12,1H13,1H14:13C2]J1CH + [1H12,1H13,1H14:1H15]J3HH","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1H3,3H/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",[1H15:C3]HResonance,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i3H"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",[1H15:C3]HResonance + [1H15:13C3]J1CH,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i3+1H"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H15:C3]HResonance + [1H15:1H9,1H10,1H11]J3HH","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1H3,3H/t3?,4-"