Palmitic-acid

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.03463
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
	Note 1	None

Sample description:

Compound	Type	Concentration
palmitic acid	Solute	Saturated1
CDCl3	Solvent	100%
TMS	Reference	0.5%

Show/Hide Spin System Matrix

Spin System Matrix

	19	20	21	22	23	24	25	26	27	28	29	30	31	32	33	34	35	36	37	38	39	40	41	42	43	44	45	46	47	48	49
19	0.881	-12.5	-12.5	7.183	7.182	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
20	0	0.881	-12.5	7.183	7.182	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
21	0	0	0.881	7.183	7.182	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
22	0	0	0	1.256	-12.4	7.9	7.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
23	0	0	0	0	1.256	7.9	7.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
24	0	0	0	0	0	1.256	-12.4	7.9	7.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
25	0	0	0	0	0	0	1.256	7.9	7.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
26	0	0	0	0	0	0	0	1.256	-12.4	7.9	7.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
27	0	0	0	0	0	0	0	0	1.256	7.9	7.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
28	0	0	0	0	0	0	0	0	0	1.256	-12.4	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
29	0	0	0	0	0	0	0	0	0	0	1.256	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
30	0	0	0	0	0	0	0	0	0	0	0	1.256	-12.4	7.9	7.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
31	0	0	0	0	0	0	0	0	0	0	0	0	1.256	7.9	7.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
32	0	0	0	0	0	0	0	0	0	0	0	0	0	1.256	-12.4	7.9	7.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0
33	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.256	7.9	7.9	0	0	0	0	0	0	0	0	0	0	0	0	0	0
34	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.256	-12.4	7.9	7.9	0	0	0	0	0	0	0	0	0	0	0	0
35	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.256	7.9	7.9	0	0	0	0	0	0	0	0	0	0	0	0
36	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.256	-12.4	0	0	0	0	0	0	0	0	0	0	0	0
37	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.256	0	0	0	0	0	0	0	0	0	0	0	0
38	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.256	-12.4	7.9	7.9	0	0	0	0	0	0	0	0
39	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.256	7.9	7.9	0	0	0	0	0	0	0	0
40	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.257	-12.4	7.9	7.9	0	0	0	0	0	0
41	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.257	7.9	7.9	0	0	0	0	0	0
42	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.252	-12.4	7.9	7.9	0	0	0	0
43	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.252	7.9	7.9	0	0	0	0
44	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.303	-12.4	7.77	7.77	0	0
45	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.303	7.77	7.77	0	0
46	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.632	-12.4	7.171	7.171
47	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.632	7.171	7.171
48	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.348	-12.4
49	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.348

Spectra

Select field strength to view simulated spectra and peak lists (standard and GSD): Autoscale

PPM	Amplitude	Peak Type
0.86283	0.077328	standard
0.880767	0.150978	standard
0.898704	0.077361	standard
1.25595	1.00005	standard
1.28592	0.0769803	standard
1.29664	0.049866	standard
1.30259	0.0820093	standard
1.3137	0.022865	standard
1.32835	0.0118626	standard
1.59466	0.013462	standard
1.61329	0.0454052	standard
1.63197	0.069123	standard
1.6506	0.0487024	standard
1.66929	0.01401	standard
2.33014	0.0528368	standard
2.34806	0.0997148	standard
2.36592	0.0491912	standard
0.701488	0.0619353	standard
0.881089	0.124099	standard
1.06302	0.104251	standard
1.26191	1.0	standard
1.57264	0.0464431	standard
1.60974	0.0480741	standard
1.79512	0.0395921	standard
1.98615	0.0153071	standard
2.19037	0.0387721	standard
2.35264	0.0477532	standard
2.52111	0.017429	standard
2.56629	0.0152611	standard
2.82695	0.00119813	standard
0.761178	0.0628732	standard
0.880817	0.122196	standard
1.00077	0.074328	standard
1.06431	0.0371791	standard
1.26056	1.0	standard
1.44915	0.0381631	standard
1.49369	0.0416961	standard
1.62342	0.0480821	standard
1.74463	0.0418781	standard
1.86881	0.0127971	standard
2.11202	0.00422512	standard
2.23947	0.0419711	standard
2.35264	0.0589371	standard
2.46829	0.0234111	standard
2.65675	0.000886125	standard
0.791067	0.0650084	standard
0.880779	0.126065	standard
0.970543	0.0690051	standard
1.25917	1.0	standard
1.53277	0.0351123	standard
1.6267	0.0519541	standard
1.71845	0.0431832	standard
1.81228	0.0127971	standard
2.16954	0.00322413	standard
2.26457	0.0441084	standard
2.35235	0.0679055	standard
2.44132	0.0288611	standard
2.57413	0.000812125	standard
0.801027	0.06605	standard
0.880775	0.12812	standard
0.960544	0.0688086	standard
1.25857	1.0	standard
1.45987	0.0193551	standard
1.54441	0.035186	standard
1.62774	0.053759	standard
1.70959	0.0438181	standard
1.79298	0.012878	standard
2.18879	0.00296412	standard
2.27312	0.0450961	standard
2.35173	0.0717732	standard
2.431	0.0312854	standard
2.54655	0.000796125	standard
0.809006	0.0669936	standard
0.880771	0.130014	standard
0.952553	0.0689904	standard
1.25807	1.0	standard
1.47901	0.0164292	standard
1.5536	0.0356805	standard
1.62858	0.0553816	standard
1.70238	0.0443084	standard
1.77741	0.012951	standard
2.20446	0.00277112	standard
2.28012	0.0459062	standard
2.35117	0.0750734	standard
2.42252	0.033227	standard
2.52463	0.000787125	standard
0.844882	0.0731892	standard
0.880767	0.142609	standard
0.916654	0.073447	standard
1.25631	1.0	standard
1.30174	0.117404	standard
1.55666	0.0129126	standard
1.59383	0.0412241	standard
1.63127	0.0642925	standard
1.66846	0.0471415	standard
1.7059	0.013582	standard
2.27577	0.00206412	standard
2.3129	0.0506679	standard
2.34874	0.0915947	standard
2.38444	0.0436381	standard
2.4313	0.000833125	standard
0.856844	0.0760374	standard
0.880767	0.14837	standard
0.904691	0.0761165	standard
1.25606	1.00002	standard
1.30248	0.0972337	standard
1.32408	0.0209914	standard
1.58204	0.0132208	standard
1.60686	0.0440067	standard
1.63179	0.0676432	standard
1.65662	0.0483316	standard
1.68157	0.0139119	standard
2.32434	0.0522944	standard
2.34821	0.0974502	standard
2.37211	0.0475208	standard
2.40144	0.000909125	standard
0.862824	0.0773332	standard
0.880767	0.150988	standard
0.89871	0.0773662	standard
1.25596	1.00005	standard
1.28592	0.0770352	standard
1.29664	0.049921	standard
1.30259	0.0822133	standard
1.3137	0.022877	standard
1.32837	0.0118592	standard
1.59466	0.0134637	standard
1.61328	0.0453815	standard
1.63197	0.069092	standard
1.65061	0.0486783	standard
1.6693	0.014012	standard
2.33014	0.0528417	standard
2.34806	0.0997229	standard
2.36592	0.0491952	standard
0.866413	0.0782546	standard
0.880767	0.152833	standard
0.895121	0.0782715	standard
1.25591	1.00004	standard
1.28889	0.0505533	standard
1.29071	0.049975	standard
1.30259	0.0769898	standard
1.31725	0.0196693	standard
1.60226	0.0137222	standard
1.61714	0.0462992	standard
1.63205	0.069654	standard
1.64698	0.0490151	standard
1.66195	0.0140881	standard
2.33361	0.0532103	standard
2.34798	0.100625	standard
2.36225	0.0509718	standard
0.868805	0.0791538	standard
0.880767	0.154618	standard
0.892729	0.0791638	standard
1.25594	1.00018	standard
1.291	0.042168	standard
1.29216	0.0422765	standard
1.30261	0.0752879	standard
1.31473	0.0220816	standard
1.60727	0.0139273	standard
1.61968	0.0472306	standard
1.6321	0.0709571	standard
1.64456	0.0491197	standard
1.65704	0.0141226	standard
2.33594	0.053169	standard
2.34793	0.102684	standard
2.35982	0.0519431	standard
0.870514	0.0803309	standard
0.880767	0.156934	standard
0.89102	0.0803369	standard
1.25595	1.00015	standard
1.29339	0.0392152	standard
1.30264	0.075818	standard
1.31305	0.0227007	standard
1.6108	0.0141042	standard
1.62147	0.0485824	standard
1.63215	0.0720809	standard
1.64279	0.0492008	standard
1.65345	0.0143404	standard
2.33767	0.0540259	standard
2.34788	0.104468	standard
2.35814	0.0527291	standard
0.871198	0.0806111	standard
0.880767	0.157491	standard
0.890336	0.0806172	standard
1.25596	1.0001	standard
1.29392	0.0378875	standard
1.30264	0.0759229	standard
1.31243	0.0230641	standard
1.61224	0.0142386	standard
1.62219	0.0491664	standard
1.63215	0.07219	standard
1.64209	0.0487392	standard
1.65202	0.014287	standard
2.33832	0.0534386	standard
2.34788	0.10483	standard
2.3574	0.0536697	standard
0.871796	0.0809422	standard
0.880767	0.158143	standard
0.889738	0.0809473	standard
1.24219	0.0542871	standard
1.25598	1.00002	standard
1.28614	0.010901	standard
1.29435	0.0370181	standard
1.30265	0.0762474	standard
1.31184	0.0231697	standard
1.61353	0.0143479	standard
1.62284	0.0489402	standard
1.63215	0.0721689	standard
1.64147	0.0489352	standard
1.65078	0.014339	standard
2.33891	0.0536207	standard
2.34788	0.105248	standard
2.3568	0.0538828	standard
0.872793	0.0815434	standard
0.880767	0.159327	standard
0.888741	0.0815464	standard
1.24324	0.0545186	standard
1.25601	1.00005	standard
1.28591	0.00860433	standard
1.29496	0.0358697	standard
1.30267	0.0772885	standard
1.31091	0.0238232	standard
1.6156	0.0144387	standard
1.62388	0.0492875	standard
1.63215	0.0726825	standard
1.64043	0.0492835	standard
1.64871	0.0144325	standard
2.33985	0.0542158	standard
2.34788	0.105984	standard
2.35581	0.0542639	standard
0.873212	0.0818778	standard
0.880767	0.15998	standard
0.888322	0.0818808	standard
1.24383	0.0546059	standard
1.25603	1.00022	standard
1.28683	0.00763202	standard
1.29533	0.0355071	standard
1.30268	0.0777895	standard
1.31049	0.0241492	standard
1.61645	0.014487	standard
1.6243	0.0497391	standard
1.63215	0.0732952	standard
1.64001	0.0497361	standard
1.64786	0.0144821	standard
2.3403	0.0545566	standard
2.34788	0.106396	standard
2.35541	0.0544641	standard
0.87359	0.0821304	standard
0.880767	0.160481	standard
0.887944	0.0821335	standard
1.24448	0.054142	standard
1.25604	1.00036	standard
1.29562	0.0349832	standard
1.30267	0.0782596	standard
1.31014	0.02429	standard
1.61725	0.0145619	standard
1.6247	0.0496805	standard
1.63215	0.0733829	standard
1.63963	0.0503622	standard
1.6471	0.014581	standard
2.34065	0.0546676	standard
2.34786	0.106645	standard
2.35502	0.0547032	standard
0.874242	0.082541	standard
0.880767	0.161283	standard
0.887292	0.0825419	standard
1.25607	1.00004	standard
1.28449	0.00535622	standard
1.28579	0.00530612	standard
1.28689	0.00532912	standard
1.29611	0.0340892	standard
1.30266	0.0788589	standard
1.3095	0.0253098	standard
1.6186	0.0146267	standard
1.62538	0.049959	standard
1.63215	0.0740529	standard
1.63895	0.0506222	standard
1.64575	0.0145748	standard
2.34134	0.0548779	standard
2.34783	0.107529	standard
2.35432	0.0548771	standard
0.875246	0.0827718	standard
0.880767	0.161748	standard
0.886288	0.0827728	standard
1.25611	1.00009	standard
1.28711	0.00348713	standard
1.29709	0.0329795	standard
1.30027	0.0322552	standard
1.30264	0.0787517	standard
1.30844	0.0269892	standard
1.62068	0.0146479	standard
1.62644	0.0511063	standard
1.6322	0.074677	standard
1.63794	0.0502075	standard
1.64368	0.014602	standard
2.34233	0.0549654	standard
2.34783	0.107838	standard
2.35333	0.0549654	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Palmitic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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