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CML 1.0 Reference
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ZVON
Example 11
Graphical representations
Chimeral - spectra
MASS SPECTRUM
UV/VIS SPECTRUM
INFRARED SPECTRUM
Source code
Approximate 3D graphical representations
(This is just an illustrative and approximate 3D-like view of the molecule)
SVG version
Chimeral - spectra
SVG version
SVG version
SVG version
Source code
<
document
>
<
cml
title
="caffeine"
id
="cml_caffeine_karne">
<
molecule
title
="caffeine"
id
="mol_caffeine_karne">
<
formula
>C8 H10 N4 O2</
formula
>
<
string
title
="CAS">58-08-2</
string
>
<
string
title
="ACX">I1001269</
string
>
<
string
title
="DOT">UN 1544</
string
>
<
string
title
="RTECS">EV6475000</
string
>
<
float
title
="molecule weight">194.19</
float
>
<
float
title
="melting point"
units
="degC">238</
float
>
<
float
title
="specific gravity">1.23</
float
>
<
string
title
="water solubility"
units
="g/100 mL"
convention
="g per 100 mL at 23 degC">1-5</
string
>
<
string
title
="comments">White powder or white glistening needles usually melted together. LIGHT SENSITIVE</
string
>
<
list
title
="alternate names">
<
string
title
="name">1,3,7-Trimethylxanthine</
string
>
<
string
title
="name">3,7-dihydro-1,3,7-trimethyl-1H-Purine-2,6-dione</
string
>
<
string
title
="name">1,3,7-Trimethyl-2,6-dioxopurine</
string
>
<
string
title
="name">7-Methyltheophylline</
string
>
<
string
title
="name">Alert-Pep</
string
>
<
string
title
="name">Cafeina</
string
>
<
string
title
="name">Cafipel</
string
>
<
string
title
="name">Guaranine</
string
>
<
string
title
="name">Koffein</
string
>
<
string
title
="name">Mateina</
string
>
<
string
title
="name">Methyltheobromine</
string
>
<
string
title
="name">No-Doz</
string
>
<
string
title
="name">Refresh'n</
string
>
<
string
title
="name">Stim</
string
>
<
string
title
="name">Theine</
string
>
<
string
title
="name">1-methyltheobromine</
string
>
<
string
title
="name">methyltheobromide</
string
>
<
string
title
="name">eldiatric c</
string
>
<
string
title
="name">organex</
string
>
<
string
title
="name">1,3,7-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine</
string
>
<
string
title
="name">caffenium</
string
>
</
list
>
<
atomArray
>
<
atom
id
="caffeine_karne_a_1">
<
float
builtin
="x3"
units
="A">-2.8709</
float
>
<
float
builtin
="y3"
units
="A">-1.0499</
float
>
<
float
builtin
="z3"
units
="A">0.1718</
float
>
<
string
builtin
="elementType">C</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_2">
<
float
builtin
="x3"
units
="A">-2.9099</
float
>
<
float
builtin
="y3"
units
="A">0.2747</
float
>
<
float
builtin
="z3"
units
="A">0.1062</
float
>
<
string
builtin
="elementType">N</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_3">
<
float
builtin
="x3"
units
="A">-1.8026</
float
>
<
float
builtin
="y3"
units
="A">0.9662</
float
>
<
float
builtin
="z3"
units
="A">-0.1184</
float
>
<
string
builtin
="elementType">C</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_4">
<
float
builtin
="x3"
units
="A">-0.6411</
float
>
<
float
builtin
="y3"
units
="A">0.2954</
float
>
<
float
builtin
="z3"
units
="A">-0.2316</
float
>
<
string
builtin
="elementType">C</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_5">
<
float
builtin
="x3"
units
="A">-0.6549</
float
>
<
float
builtin
="y3"
units
="A">-1.0889</
float
>
<
float
builtin
="z3"
units
="A">-0.1279</
float
>
<
string
builtin
="elementType">C</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_6">
<
float
builtin
="x3"
units
="A">-1.7352</
float
>
<
float
builtin
="y3"
units
="A">-1.7187</
float
>
<
float
builtin
="z3"
units
="A">0.0624</
float
>
<
string
builtin
="elementType">N</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_7">
<
float
builtin
="x3"
units
="A">0.6052</
float
>
<
float
builtin
="y3"
units
="A">0.7432</
float
>
<
float
builtin
="z3"
units
="A">-0.4434</
float
>
<
string
builtin
="elementType">N</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_8">
<
float
builtin
="x3"
units
="A">1.2863</
float
>
<
float
builtin
="y3"
units
="A">-0.4175</
float
>
<
float
builtin
="z3"
units
="A">-0.4514</
float
>
<
string
builtin
="elementType">C</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_9">
<
float
builtin
="x3"
units
="A">0.5994</
float
>
<
float
builtin
="y3"
units
="A">-1.5633</
float
>
<
float
builtin
="z3"
units
="A">-0.2698</
float
>
<
string
builtin
="elementType">N</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_10">
<
float
builtin
="x3"
units
="A">1.0875</
float
>
<
float
builtin
="y3"
units
="A">2.0867</
float
>
<
float
builtin
="z3"
units
="A">-0.6139</
float
>
<
string
builtin
="elementType">C</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_11">
<
float
builtin
="x3"
units
="A">-1.8349</
float
>
<
float
builtin
="y3"
units
="A">2.1699</
float
>
<
float
builtin
="z3"
units
="A">-0.2205</
float
>
<
string
builtin
="elementType">O</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_12">
<
float
builtin
="x3"
units
="A">-4.2178</
float
>
<
float
builtin
="y3"
units
="A">0.9810</
float
>
<
float
builtin
="z3"
units
="A">0.2003</
float
>
<
string
builtin
="elementType">C</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_13">
<
float
builtin
="x3"
units
="A">-3.8944</
float
>
<
float
builtin
="y3"
units
="A">-1.6746</
float
>
<
float
builtin
="z3"
units
="A">0.3323</
float
>
<
string
builtin
="elementType">O</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_14">
<
float
builtin
="x3"
units
="A">-1.6764</
float
>
<
float
builtin
="y3"
units
="A">-3.1997</
float
>
<
float
builtin
="z3"
units
="A">0.1458</
float
>
<
string
builtin
="elementType">C</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_15">
<
float
builtin
="x3"
units
="A">2.3776</
float
>
<
float
builtin
="y3"
units
="A">-0.4481</
float
>
<
float
builtin
="z3"
units
="A">-0.6036</
float
>
<
string
builtin
="elementType">H</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_16">
<
float
builtin
="x3"
units
="A">2.1902</
float
>
<
float
builtin
="y3"
units
="A">2.0944</
float
>
<
float
builtin
="z3"
units
="A">-0.7699</
float
>
<
string
builtin
="elementType">H</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_17">
<
float
builtin
="x3"
units
="A">0.6074</
float
>
<
float
builtin
="y3"
units
="A">2.5547</
float
>
<
float
builtin
="z3"
units
="A">-1.5032</
float
>
<
string
builtin
="elementType">H</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_18">
<
float
builtin
="x3"
units
="A">0.8606</
float
>
<
float
builtin
="y3"
units
="A">2.6915</
float
>
<
float
builtin
="z3"
units
="A">0.2934</
float
>
<
string
builtin
="elementType">H</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_19">
<
float
builtin
="x3"
units
="A">-4.0942</
float
>
<
float
builtin
="y3"
units
="A">2.0097</
float
>
<
float
builtin
="z3"
units
="A">0.6091</
float
>
<
string
builtin
="elementType">H</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_20">
<
float
builtin
="x3"
units
="A">-4.6699</
float
>
<
float
builtin
="y3"
units
="A">1.0338</
float
>
<
float
builtin
="z3"
units
="A">-0.8167</
float
>
<
string
builtin
="elementType">H</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_21">
<
float
builtin
="x3"
units
="A">-4.9101</
float
>
<
float
builtin
="y3"
units
="A">0.4518</
float
>
<
float
builtin
="z3"
units
="A">0.8943</
float
>
<
string
builtin
="elementType">H</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_22">
<
float
builtin
="x3"
units
="A">-2.3049</
float
>
<
float
builtin
="y3"
units
="A">-3.6334</
float
>
<
float
builtin
="z3"
units
="A">-0.6659</
float
>
<
string
builtin
="elementType">H</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_23">
<
float
builtin
="x3"
units
="A">-0.6444</
float
>
<
float
builtin
="y3"
units
="A">-3.6030</
float
>
<
float
builtin
="z3"
units
="A">0.0359</
float
>
<
string
builtin
="elementType">H</
string
>
</
atom
>
<
atom
id
="caffeine_karne_a_24">
<
float
builtin
="x3"
units
="A">-2.0682</
float
>
<
float
builtin
="y3"
units
="A">-3.5218</
float
>
<
float
builtin
="z3"
units
="A">1.1381</
float
>
<
string
builtin
="elementType">H</
string
>
</
atom
>
</
atomArray
>
<
bondArray
>
<
bond
id
="caffeine_karne_b_1">
<
string
builtin
="atomRef">caffeine_karne_a_1</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_2</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_2">
<
string
builtin
="atomRef">caffeine_karne_a_1</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_6</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_3">
<
string
builtin
="atomRef">caffeine_karne_a_1</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_13</
string
>
<
string
builtin
="order"
convention
="MDL">2</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_4">
<
string
builtin
="atomRef">caffeine_karne_a_2</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_3</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_5">
<
string
builtin
="atomRef">caffeine_karne_a_2</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_12</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_6">
<
string
builtin
="atomRef">caffeine_karne_a_3</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_4</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_7">
<
string
builtin
="atomRef">caffeine_karne_a_3</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_11</
string
>
<
string
builtin
="order"
convention
="MDL">2</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_8">
<
string
builtin
="atomRef">caffeine_karne_a_4</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_5</
string
>
<
string
builtin
="order"
convention
="MDL">2</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_9">
<
string
builtin
="atomRef">caffeine_karne_a_4</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_7</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_10">
<
string
builtin
="atomRef">caffeine_karne_a_5</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_6</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_11">
<
string
builtin
="atomRef">caffeine_karne_a_5</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_9</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_12">
<
string
builtin
="atomRef">caffeine_karne_a_6</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_14</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_13">
<
string
builtin
="atomRef">caffeine_karne_a_7</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_8</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_14">
<
string
builtin
="atomRef">caffeine_karne_a_7</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_10</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_15">
<
string
builtin
="atomRef">caffeine_karne_a_8</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_9</
string
>
<
string
builtin
="order"
convention
="MDL">2</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_16">
<
string
builtin
="atomRef">caffeine_karne_a_8</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_15</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_17">
<
string
builtin
="atomRef">caffeine_karne_a_10</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_16</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_18">
<
string
builtin
="atomRef">caffeine_karne_a_10</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_17</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_19">
<
string
builtin
="atomRef">caffeine_karne_a_10</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_18</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_20">
<
string
builtin
="atomRef">caffeine_karne_a_12</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_19</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_21">
<
string
builtin
="atomRef">caffeine_karne_a_12</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_20</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_22">
<
string
builtin
="atomRef">caffeine_karne_a_12</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_21</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_23">
<
string
builtin
="atomRef">caffeine_karne_a_14</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_22</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_24">
<
string
builtin
="atomRef">caffeine_karne_a_14</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_23</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
<
bond
id
="caffeine_karne_b_25">
<
string
builtin
="atomRef">caffeine_karne_a_14</
string
>
<
string
builtin
="atomRef">caffeine_karne_a_24</
string
>
<
string
builtin
="order"
convention
="MDL">1</
string
>
</
bond
>
</
bondArray
>
</
molecule
>
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chimeral:spectrum
title
="Caffeine"
id
="spect_caffeine_ms_1"
convention
="JCAMP-DX= 4.24" xmlns:chimeral="
http://www.ch.ic.ac.uk/chimeral/
" >
<
string
title
="datatype">MASS SPECTRUM</
string
>
<
string
title
="EPA">250547</
string
>
<
string
title
="origin">Virginia Division of Forensic Science</
string
>
<
string
title
="owner">NIST Mass Spectrometry Data Center</
string
>
<
string
title
="xunits">M/Z</
string
>
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string
title
="yunits">RELATIVE ABUNDANCE</
string
>
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title
="firstx"
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float
>
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float
title
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convention
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>
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float
title
="xfactor">1</
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>
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float
title
="firsty"
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>
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float
title
="miny"
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float
title
="maxy"
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float
>
<
float
title
="yfactor">1</
float
>
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float
title
="npoints">104</
float
>
<
list
title
="peak table"
convention
="(XY..XY)">
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id
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coordinate2
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chimeral:spectrum
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<
chimeral:spectrum
title
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id
="spect_caffeine_uvvis_1"
convention
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http://www.ch.ic.ac.uk/chimeral/
" >
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string
title
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string
>
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string
title
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string
>
<
string
title
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>
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string
title
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title
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title
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convention
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<
float
title
="lastx"
convention
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float
>
<
float
title
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float
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<
float
title
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float
title
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float
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<
list
title
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convention
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coordinate2
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coordinate2
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coordinate2
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coordinate2
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coordinate2
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<
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