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pathwriter uses C and C% for leading alkene carbon
rapodaca (author)
Mon Jul 20 13:28:24 -0700 2009
commit  2aa0e27ae9b1012eb3b6fca55d36dc33794c654c
tree    729c851198dc513eabbb91f6fd805eb6f1b5cd28
parent  f371b5f803406c593409aa1df7444d917c76c343
mx / resources / atomic_system.xml
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f3f6f5c0 » rapodaca 2008-12-01 added test/implementaiton f... 1 <?xml version="1.0" encoding="UTF-8"?>
2
3 <!--
4 MX Cheminformatics Tools for Java
5
6 Copyright (c) 2007, 2008 Metamolecular, LLC
7
8 http://metamolecular.com
9
10 Permission is hereby granted, free of charge, to any person obtaining a copy
11 of this software and associated documentation files (the "Software"), to deal
12 in the Software without restriction, including without limitation the rights
13 to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
14 copies of the Software, and to permit persons to whom the Software is
15 furnished to do so, subject to the following conditions:
16
17 The above copyright notice and this permission notice shall be included in
18 all copies or substantial portions of the Software.
19
20 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
21 IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
22 FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
23 AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
24 LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
25 OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
26 THE SOFTWARE.
27 -->
28
29 <!--
30 This system of atomic masses is quoted from:
31
32 de Laeter, J.R.; Boehlke, J.K.; de Bievre, P.; Hidaka, H.; Peiser, H.S.; Rosman, K.J.R.;
33 Taylor, P.D.P. Atomic Weights of the Elements: Review 2000 (IUPAC Technical Report)
34 Pure Appl. Chem. 2003, 75, 683-800.
35
36 http://www.iupac.org/publications/pac/2003/7506/7506x0683.html
37 -->
38
39 <atomic-mass-table mass-units="u" abundance-units="Mole Fraction">
40
41 <entry symbol="H" atomic-number="1">
42 <natural-abundance>
43 <mass value="1.00794" error="0.00007" />
44 <isotope mass-number="1">
45 <mass value="1.0078250319" error="0.00000000006" />
46 <abundance value="0.999885" error="0.000070" />
47 </isotope>
48 <isotope mass-number="2">
49 <mass value="2.0141017779" error="0.0000000006" />
50 <abundance value="0.000115" error="0.000070" />
51 </isotope>
52 </natural-abundance>
53 </entry>
54
55 <entry symbol="He" atomic-number="2">
56 <natural-abundance>
57 <mass value="4.002602" error="0.000002" />
58 <isotope mass-number="3">
59 <mass value="3.0160293094" error="0.0000000012" />
60 <abundance value="0.00000134" error="0.00000003" />
61 </isotope>
62 <isotope mass-number="4">
63 <mass value="4.0026032497" error="0.0000000015" />
64 <abundance value="0.99999866" error="0.00000003" />
65 </isotope>
66 </natural-abundance>
67 </entry>
68
69 <entry symbol="Li" atomic-number="3">
70 <natural-abundance>
71 <mass value="6.9421" error="0.002" />
72 <isotope mass-number="3">
73 <mass value="6.0151223" error="0.0000005" />
74 <abundance value="0.0759" error="0.0004" />
75 </isotope>
76 <isotope mass-number="7">
77 <mass value="7.0160041" error="0.0000005" />
78 <abundance value="0.9241" error="0.0004" />
79 </isotope>
80 </natural-abundance>
81 </entry>
82
83 <entry symbol="Be" atomic-number="4">
84 <natural-abundance>
85 <mass value="9.012182" error="0.000003" />
86 <isotope mass-number="9">
87 <mass value="9.0121822" error="0.0000004" />
88 <abundance value="1" error="0" />
89 </isotope>
90 </natural-abundance>
91 </entry>
92
93 <entry symbol="B" atomic-number="5">
94 <natural-abundance>
95 <mass value="10.881" error="0.007" />
96 <isotope mass-number="10">
97 <mass value="10.0129371" error="0.0000003" />
98 <abundance value="0.199" error="0.007" />
99 </isotope>
100 <isotope mass-number="11">
101 <mass value="11.0093055" error="0.0000004" />
102 <abundance value="0.801" error="0.007" />
103 </isotope>
104 </natural-abundance>
105 </entry>
106
107 <entry symbol="C" atomic-number="6">
108 <natural-abundance>
109 <mass value="12.0107" error="0.0008" />
110 <isotope mass-number="12">
111 <mass value="12" error="0" />
112 <abundance value="0.9893" error="0.0008" />
113 </isotope>
114 <isotope mass-number="13">
115 <mass value="13.003354838" error="0.000000005" />
116 <abundance value="0.0107" error="0.0008" />
117 </isotope>
118 </natural-abundance>
119 </entry>
120
121 <entry symbol="N" atomic-number="7">
122 <natural-abundance>
123 <mass value="14.0067" error="0.0002" />
124 <isotope mass-number="14">
125 <mass value="14.0030740074" error="0.0000000018" />
126 <abundance value="0.99636" error="0.00020" />
127 </isotope>
128 <isotope mass-number="15">
129 <mass value="15.000108973" error="0.000000012" />
130 <abundance value="0.00364" error="0.00020" />
131 </isotope>
132 </natural-abundance>
133 </entry>
134
135 <entry symbol="O" atomic-number="8">
136 <natural-abundance>
137 <mass value="15.9994" error="0.0003" />
138 <isotope mass-number="16">
139 <mass value="15.9949146223" error="0.0000000025" />
140 <abundance value="0.99759" error="0.00016" />
141 </isotope>
142 <isotope mass-number="17">
143 <mass value="16.99913150" error="0.00000022" />
144 <abundance value="0.00038" error="0.00001" />
145 </isotope>
146 <isotope mass-number="18">
147 <mass value="17.9991604" error="0.0000009" />
148 <abundance value="0.00205" error="0.00014" />
149 </isotope>
150 </natural-abundance>
151 </entry>
152
153 <entry symbol="F" atomic-number="9">
154 <natural-abundance>
155 <mass value="18.9984032" error="0.0000005" />
156 <isotope mass-number="19">
157 <mass value="18.99840320" error="0.00000007" />
158 <abundance value="1" error="0" />
159 </isotope>
160 </natural-abundance>
161 </entry>
162
163 <entry symbol="Ne" atomic-number="10">
164 <natural-abundance>
165 <mass value="20.1797" error="0.0006" />
166 <isotope mass-number="20">
167 <mass value="19.992440176" error="0.000000003" />
168 <abundance value="0.9048" error="0.0003" />
169 </isotope>
170 <isotope mass-number="21">
171 <mass value="20.99384674" error="0.00000004" />
172 <abundance value="0.0027" error="0.0001" />
173 </isotope>
174 <isotope mass-number="22">
175 <mass value="21.99138550" error="0.00000025" />
176 <abundance value="0.0925" error="0.0003" />
177 </isotope>
178 </natural-abundance>
179 </entry>
180
181 <entry symbol="Na" atomic-number="11">
182 <natural-abundance>
183 <mass value="22.989770" error="0.000002" />
184 <isotope mass-number="23">
185 <mass value="22.98976966" error="0.00000026" />
186 <abundance value="1" error="0" />
187 </isotope>
188 </natural-abundance>
189 </entry>
190
191 <entry symbol="Mg" atomic-number="12">
192 <natural-abundance>
193 <mass value="24.3050" error="0.0006" />
194 <isotope mass-number="24">
195 <mass value="23.98504187" error="0.00000026" />
196 <abundance value="0.7899" error="0.0004" />
197 </isotope>
198 <isotope mass-number="25">
199 <mass value="24.98583700" error="0.00000026" />
200 <abundance value="0.1000" error="0.0001" />
201 </isotope>
202 <isotope mass-number="26">
203 <mass value="25.98259300" error="0.00000026" />
204 <abundance value="0.1101" error="0.0003" />
205 </isotope>
206 </natural-abundance>
207 </entry>
208
209 <entry symbol="Al" atomic-number="13">
210 <natural-abundance>
211 <mass value="26.981538" error="0.000002" />
212 <isotope mass-number="27">
213 <mass value="26.98153841" error="0.00000024" />
214 <abundance value="1" error="0" />
215 </isotope>
216 </natural-abundance>
217 </entry>
218
219 <entry symbol="Si" atomic-number="14">
220 <natural-abundance>
221 <mass value="28.0855" error="0.0003" />
222 <isotope mass-number="28">
223 <mass value="27.97692649" error="0.00000022" />
224 <abundance value="0.92223" error="0.00019" />
225 </isotope>
226 <isotope mass-number="29">
227 <mass value="28.97649468" error="0.00000022" />
228 <abundance value="0.04685" error="0.00008" />
229 </isotope>
230 <isotope mass-number="30">
231 <mass value="29.97377018" error="0.00000022" />
232 <abundance value="0.03092" error="0.00011" />
233 </isotope>
234 </natural-abundance>
235 </entry>
236
237 <entry symbol="P" atomic-number="15">
238 <natural-abundance>
239 <mass value="30.973761" error="0.000002" />
240 <isotope mass-number="31">
241 <mass value="30.97376149" error="0.00000027" />
242 <abundance value="1" error="0" />
243 </isotope>
244 </natural-abundance>
245 </entry>
246
247 <entry symbol="S" atomic-number="16">
248 <natural-abundance>
249 <mass value="32.065" error="0.005" />
250 <isotope mass-number="32">
251 <mass value="31.97207073" error="0.00000015" />
252 <abundance value="0.9499" error="0.0026" />
253 </isotope>
254 <isotope mass-number="33">
255 <mass value="32.97145854" error="0.00000015" />
256 <abundance value="0.0075" error="0.0002" />
257 </isotope>
258 <isotope mass-number="34">
259 <mass value="33.96786687" error="0.00000014" />
260 <abundance value="0.0425" error="0.0024" />
261 </isotope>
262 <isotope mass-number="36">
263 <mass value="35.96708088" error="0.00000025" />
264 <abundance value="0.0001" error="0.0001" />
265 </isotope>
266 </natural-abundance>
267 </entry>
268
269 <entry symbol="Cl" atomic-number="17">
270 <natural-abundance>
271 <mass value="35.453" error="0.002" />
272 <isotope mass-number="35">
273 <mass value="34.96885271" error="0.00000004" />
274 <abundance value="0.7576" error="0.0010" />
275 </isotope>
276 <isotope mass-number="37">
277 <mass value="36.96590260" error="0.00000005" />
278 <abundance value="0.2424" error="0.0010" />
279 </isotope>
280 </natural-abundance>
281 </entry>
282
283 <entry symbol="Ar" atomic-number="18">
284 <natural-abundance>
285 <mass value="39.948" error="0.001" />
286 <isotope mass-number="36">
287 <mass value="35.96754626" error="0.00000027" />
288 <abundance value="0.0003365" error="0.000030" />
289 </isotope>
290 <isotope mass-number="38">
291 <mass value="37.9627322" error="0.0000005" />
292 <abundance value="0.000632" error="0.000005" />
293 </isotope>
294 <isotope mass-number="40">
295 <mass value="39.962383124" error="0.000000005" />
296 <abundance value="0.996003" error="0.000030" />
297 </isotope>
298 </natural-abundance>
299 </entry>
300
301 <entry symbol="K" atomic-number="19">
302 <natural-abundance>
303 <mass value="39.0983" error="0.0001" />
304 <isotope mass-number="39">
305 <mass value="38.9637069" error="0.0000003" />
306 <abundance value="0.932581" error="0.000044" />
307 </isotope>
308 <isotope mass-number="40">
309 <mass value="39.96399867" error="0.00000029" />
310 <abundance value="0.000117" error="0.000001" />
311 </isotope>
312 <isotope mass-number="41">
313 <mass value="40.96182597" error="0.00000028" />
314 <abundance value="0.067302" error="0.000044" />
315 </isotope>
316 </natural-abundance>
317 </entry>
318
319 <entry symbol="Ca" atomic-number="20">
320 <natural-abundance>
321 <mass value="40.078" error="0.004" />
322 <isotope mass-number="40">
323 <mass value="39.9625912" error="0.0000003" />
324 <abundance value="0.96941" error="0.00156" />
325 </isotope>
326 <isotope mass-number="42">
327 <mass value="41.9586183" error="0.0000004" />
328 <abundance value="0.00647" error="0.00023" />
329 </isotope>
330 <isotope mass-number="43">
331 <mass value="42.9587668" error="0.0000005" />
332 <abundance value="0.00135" error="0.00010" />
333 </isotope>
334 <isotope mass-number="44">
335 <mass value="43.9554811" error="0.0000009" />
336 <abundance value="0.02086" error="0.00110" />
337 </isotope>
338 <isotope mass-number="46">
339 <mass value="45.9536927" error="0.0000025" />
340 <abundance value="0.00004" error="0.00003" />
341 </isotope>
342 <isotope mass-number="48">
343 <mass value="47.952533" error="0.000004" />
344 <abundance value="0.00187" error="0.00021" />
345 </isotope>
346 </natural-abundance>
347 </entry>
348
349 <entry symbol="Sc" atomic-number="21">
350 <natural-abundance>
351 <mass value="44.955910" error="0.000008" />
352 <isotope mass-number="45">
353 <mass value="44.9559102" error="0.0000012" />
354 <abundance value="1" error="0" />
355 </isotope>
356 </natural-abundance>
357 </entry>
358
359 <entry symbol="Ti" atomic-number="22">
360 <natural-abundance>
361 <mass value="47.867" error="0.001" />
362 <isotope mass-number="46">
363 <mass value="45.9526295" error="0.0000012" />
364 <abundance value="0.0825" error="0.0003" />
365 </isotope>
366 <isotope mass-number="47">
367 <mass value="46.9517637" error="0.0000010" />
368 <abundance value="0.0744" error="0.0002" />
369 </isotope>
370 <isotope mass-number="48">
371 <mass value="47.9479470" error="0.0000010" />
372 <abundance value="0.7372" error="0.0003" />
373 </isotope>
374 <isotope mass-number="49">
375 <mass value="48.9478707" error="0.0000010" />
376 <abundance value="0.0541" error="0.0002" />
377 </isotope>
378 </natural-abundance>
379 </entry>
380
381 <entry symbol="V" atomic-number="23">
382 <natural-abundance>
383 <mass value="50.9415" error="0.0001" />
384 <isotope mass-number="50">
385 <mass value="49.9471627" error="0.0000014" />
386 <abundance value="0.00250" error="0.00004" />
387 </isotope>
388 <isotope mass-number="51">
389 <mass value="50.9439635" error="0.0000014" />
390 <abundance value="0.99750" error="0.00004" />
391 </isotope>
392 </natural-abundance>
393 </entry>
394
395 <entry symbol="Cr" atomic-number="24">
396 <natural-abundance>
397 <mass value="51.9961" error="0.0006" />
398 <isotope mass-number="50">
399 <mass value="49.9460495" error="0.0000014" />
400 <abundance value="0.04345" error="0.00013" />
401 </isotope>
402 <isotope mass-number="52">
403 <mass value="51.9405115" error="0.0000015" />
404 <abundance value="0.83789" error="0.00018" />
405 </isotope>
406 <isotope mass-number="53">
407 <mass value="52.9406534" error="0.0000015" />
408 <abundance value="0.09501" error="0.00017" />
409 </isotope>
410 <isotope mass-number="54">
411 <mass value="53.938846" error="0.0000015" />
412 <abundance value="0.02365" error="0.00007" />
413 </isotope>
414 </natural-abundance>
415 </entry>
416
417 <entry symbol="Mn" atomic-number="25">
418 <natural-abundance>
419 <mass value="54.938049" error="0.000009" />
420 <isotope mass-number="55">
421 <mass value="54.9380493" error="0.0000015" />
422 <abundance value="1" error="0" />
423 </isotope>
424 </natural-abundance>
425 </entry>
426
427 <entry symbol="Fe" atomic-number="26">
428 <natural-abundance>
429 <mass value="55.845" error="0.002" />
430 <isotope mass-number="54">
431 <mass value="53.9396147" error="0.0000014" />
432 <abundance value="0.05845" error="0.00035" />
433 </isotope>
434 <isotope mass-number="56">
435 <mass value="55.9349418" error="0.0000015" />
436 <abundance value="0.91754" error="0.00036" />
437 </isotope>
438 <isotope mass-number="57">
439 <mass value="56.9353983" error="0.0000015" />
440 <abundance value="0.02119" error="0.00010" />
441 </isotope>
442 <isotope mass-number="58">
443 <mass value="57.9332801" error="0.0000015" />
444 <abundance value="0.00282" error="0.00004" />
445 </isotope>
446 </natural-abundance>
447 </entry>
448
449 <entry symbol="Co" atomic-number="27">
450 <natural-abundance>
451 <mass value="58.933200" error="0.000009" />
452 <isotope mass-number="59">
453 <mass value="59.9331999" error="0.0000015" />
454 <abundance value="1" error="0" />
455 </isotope>
456 </natural-abundance>
457 </entry>
458
459 <entry symbol="Ni" atomic-number="28">
460 <natural-abundance>
461 <mass value="58.6934" error="0.0002" />
462 <isotope mass-number="58">
463 <mass value="57.9353477" error="0.0000016" />
464 <abundance value="0.680769" error="0.000089" />
465 </isotope>
466 <isotope mass-number="60">
467 <mass value="59.9307903" error="0.0000015" />
468 <abundance value="0.262231" error="0.000077" />
469 </isotope>
470 <isotope mass-number="61">
471 <mass value="60.9310601" error="0.0000015" />
472 <abundance value="0.011399" error="0.000006" />
473 </isotope>
474 <isotope mass-number="62">
475 <mass value="61.9283484" error="0.0000015" />
476 <abundance value="0.0036345" error="0.000017" />
477 </isotope>
478 <isotope mass-number="64">
479 <mass value="63.9279692" error="0.0000016" />
480 <abundance value="0.009256" error="0.000009" />
481 </isotope>
482 </natural-abundance>
483 </entry>
484
485 <entry symbol="Cu" atomic-number="29">
486 <natural-abundance>
487 <mass value="63.546" error="0.003" />
488 <isotope mass-number="63">
489 <mass value="62.9296007" error="0.0000015" />
490 <abundance value="0.6915" error="0.0015" />
491 </isotope>
492 <isotope mass-number="65">
493 <mass value="64.9277938" error="0.0000019" />
494 <abundance value="0.3085" error="0.0015" />
495 </isotope>
496 </natural-abundance>
497 </entry>
498
499 <entry symbol="Zn" atomic-number="30">
500 <natural-abundance>
501 <mass value="65.409" error="0.004" />
502 <isotope mass-number="64">
503 <mass value="63.9291461" error="0.0000018" />
504 <abundance value="0.48268" error="0.00321" />
505 </isotope>
506 <isotope mass-number="66">
507 <mass value="65.9260364" error="0.0000017" />
508 <abundance value="0.27975" error="0.00077" />
509 </isotope>
510 <isotope mass-number="67">
511 <mass value="66.9271305" error="0.0000017" />
512 <abundance value="0.04102" error="0.00021" />
513 </isotope>
514 <isotope mass-number="68">
515 <mass value="67.9248473" error="0.0000017" />
516 <abundance value="0.19024" error="0.00123" />
517 </isotope>
518 <isotope mass-number="70">
519 <mass value="69.925325" error="0.000004" />
520 <abundance value="0.00631" error="0.00009" />
521 </isotope>
522 </natural-abundance>
523 </entry>
524
525 <entry symbol="Ga" atomic-number="31">
526 <natural-abundance>
527 <mass value="69.723" error="0.001" />
528 <isotope mass-number="69">
529 <mass value="68.925581" error="0.000003" />
530 <abundance value="0.60108" error="0.00009" />
531 </isotope>
532 <isotope mass-number="71">
533 <mass value="70.9247073" error="0.0000020" />
534 <abundance value="0.39892" error="0.00009" />
535 </isotope>
536 </natural-abundance>
537 </entry>
538
539 <entry symbol="Ge" atomic-number="32">
540 <natural-abundance>
541 <mass value="72.64" error="0.01" />
542 <isotope mass-number="70">
543 <mass value="69.9242500" error="0.0000019" />
544 <abundance value="0.2038" error="0.0018" />
545 </isotope>
546 <isotope mass-number="72">
547 <mass value="71.9220763" error="0.0000016" />
548 <abundance value="0.2731" error="0.0026" />
549 </isotope>
550 <isotope mass-number="73">
551 <mass value="72.9234595" error="0.0000016" />
552 <abundance value="0.0776" error="0.0008" />
553 </isotope>
554 <isotope mass-number="74">
555 <mass value="73.9211784" error="0.0000016" />
556 <abundance value="0.3672" error="0.0015" />
557 </isotope>
558 <isotope mass-number="76">
559 <mass value="75.9214029" error="0.0000016" />
560 <abundance value="0.0783" error="0.0007" />
561 </isotope>
562 </natural-abundance>
563 </entry>
564
565 <entry symbol="As" atomic-number="33">
566 <natural-abundance>
567 <mass value="74.92160" error="0.00002" />
568 <isotope mass-number="75">
569 <mass value="74.9215966" error="0.0000018" />
570 <abundance value="1" error="0" />
571 </isotope>
572 </natural-abundance>
573 </entry>
574
575 <entry symbol="Se" atomic-number="34">
576 <natural-abundance>
577 <mass value="78.96" error="0.03" />
578 <isotope mass-number="74">
579 <mass value="73.9224767" error="0.0000016" />
580 <abundance value="0.0089" error="0.0004" />
581 </isotope>
582 <isotope mass-number="76">
583 <mass value="75.9192143" error="0.0000016" />
584 <abundance value="0.0937" error="0.0029" />
585 </isotope>
586 <isotope mass-number="77">
587 <mass value="76.9199148" error="0.0000016" />
588 <abundance value="0.0763" error="0.0016" />
589 </isotope>
590 <isotope mass-number="78">
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1662 </natural-abundance>
1663 </entry>
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1693 </atomic-mass-table>