Butyric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00358
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
	Note 1	None

Sample description:

Compound	Type	Concentration
Butyric acid	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	7	8	9	10	11	12	13
7	0.882	-12.5	-12.5	7.43	7.43	0	0
8	0	0.882	-12.5	7.43	7.43	0	0
9	0	0	0.882	7.43	7.43	0	0
10	0	0	0	1.546	-12.4	7.345	7.345
11	0	0	0	0	1.546	7.345	7.345
12	0	0	0	0	0	2.143	-12.4
13	0	0	0	0	0	0	2.143

Spectra

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

PPM	Amplitude	Peak Type
0.86657	0.495539	standard
0.881403	1.00039	standard
0.896228	0.521582	standard
1.5091	0.049021	standard
1.52383	0.215009	standard
1.5386	0.410236	standard
1.55338	0.413048	standard
1.56815	0.211409	standard
1.58292	0.0474667	standard
2.12884	0.350229	standard
2.14351	0.6644	standard
2.15817	0.332132	standard
0.69142	0.243305	standard
0.774985	0.269936	standard
0.879415	1.0	standard
1.02288	0.679683	standard
1.14551	0.186766	standard
1.29284	0.250203	standard
1.34253	0.18234	standard
1.44446	0.333098	standard
1.63939	0.339123	standard
1.79109	0.237772	standard
2.00222	0.506753	standard
2.14517	0.643864	standard
2.31039	0.170522	standard
0.754396	0.306855	standard
0.878545	1.0	standard
0.987285	0.689411	standard
1.25829	0.096573	standard
1.36842	0.240359	standard
1.4807	0.324738	standard
1.61051	0.326602	standard
1.72083	0.205833	standard
1.84225	0.0829041	standard
2.03894	0.498939	standard
2.14605	0.636103	standard
2.26111	0.203047	standard
0.785913	0.352852	standard
0.878412	1.0	standard
0.964548	0.64849	standard
1.32408	0.0773708	standard
1.41031	0.227952	standard
1.50025	0.337944	standard
1.59417	0.338164	standard
1.68099	0.199039	standard
1.77294	0.067304	standard
2.06094	0.466934	standard
2.14637	0.63822	standard
2.23519	0.230666	standard
0.796587	0.369051	standard
0.878494	1.0	standard
0.956413	0.633283	standard
1.34722	0.0718302	standard
1.42478	0.224636	standard
1.50586	0.344934	standard
1.58844	0.34443	standard
1.66699	0.197708	standard
1.74871	0.0630426	standard
2.06896	0.452557	standard
2.14641	0.64027	standard
2.22646	0.243773	standard
0.80536	0.381054	standard
0.878678	1.0	standard
0.94984	0.618373	standard
1.36617	0.0674302	standard
1.43641	0.220616	standard
1.50993	0.35093	standard
1.58394	0.350313	standard
1.65552	0.195874	standard
1.72908	0.0598265	standard
2.07564	0.436827	standard
2.14633	0.643315	standard
2.21891	0.254585	standard
0.843624	0.444458	standard
0.880552	1.00001	standard
0.917474	0.557219	standard
1.45444	0.0533558	standard
1.49098	0.212398	standard
1.52782	0.387476	standard
1.56465	0.38288	standard
1.60148	0.202172	standard
1.63831	0.0494926	standard
2.10791	0.383564	standard
2.14442	0.659413	standard
2.18099	0.300927	standard
0.856417	0.470642	standard
0.881105	1.00013	standard
0.905804	0.54056	standard
1.48467	0.0505963	standard
1.50921	0.214625	standard
1.5338	0.402422	standard
1.55838	0.401313	standard
1.58297	0.206956	standard
1.6076	0.0480272	standard
2.11942	0.368194	standard
2.14383	0.663928	standard
2.16826	0.31514	standard
0.862775	0.485626	standard
0.881305	1.00027	standard
0.899849	0.530849	standard
1.49993	0.0495128	standard
1.51836	0.216863	standard
1.53681	0.409337	standard
1.55526	0.406592	standard
1.57372	0.211681	standard
1.59219	0.0475574	standard
2.12529	0.356818	standard
2.14361	0.663931	standard
2.16194	0.324433	standard
0.866575	0.495629	standard
0.881403	1.00039	standard
0.896228	0.521003	standard
1.5091	0.0489631	standard
1.52383	0.214746	standard
1.5386	0.409811	standard
1.55338	0.412967	standard
1.56814	0.211362	standard
1.58292	0.0474068	standard
2.12884	0.349787	standard
2.14351	0.664384	standard
2.15817	0.331833	standard
0.869074	0.502382	standard
0.881458	1.0	standard
0.893825	0.515507	standard
1.51524	0.048146	standard
1.52753	0.212171	standard
1.53984	0.413772	standard
1.55215	0.414769	standard
1.56447	0.213729	standard
1.57678	0.0484546	standard
2.13123	0.346934	standard
2.14346	0.663478	standard
2.1557	0.336535	standard
0.870863	0.50689	standard
0.881461	1.0	standard
0.892072	0.510984	standard
1.5196	0.0480673	standard
1.53015	0.212549	standard
1.54071	0.415243	standard
1.55126	0.416412	standard
1.56183	0.215464	standard
1.57237	0.0476369	standard
2.13295	0.344297	standard
2.14341	0.666361	standard
2.15391	0.338687	standard
0.871574	0.507831	standard
0.881496	1.00064	standard
0.891396	0.511534	standard
1.52138	0.0480059	standard
1.53121	0.212714	standard
1.54104	0.417955	standard
1.55091	0.417497	standard
1.56074	0.214482	standard
1.57059	0.0475839	standard
2.13365	0.343231	standard
2.14341	0.665471	standard
2.15322	0.339086	standard
0.872221	0.506664	standard
0.881511	1.00151	standard
0.890778	0.512679	standard
1.52287	0.0479273	standard
1.53211	0.213528	standard
1.54135	0.416532	standard
1.5506	0.41796	standard
1.55984	0.214306	standard
1.56905	0.048367	standard
2.13424	0.342878	standard
2.14341	0.663985	standard
2.15258	0.340372	standard
0.873235	0.509964	standard
0.881511	1.0019	standard
0.889787	0.513072	standard
1.52545	0.0477549	standard
1.53364	0.214122	standard
1.54186	0.418573	standard
1.55007	0.419047	standard
1.55829	0.214945	standard
1.56647	0.0477896	standard
2.13523	0.341905	standard
2.14336	0.669064	standard
2.15159	0.341884	standard
0.873731	0.509304	standard
0.881511	1.00211	standard
0.889298	0.512739	standard
1.52654	0.0477129	standard
1.53427	0.212553	standard
1.54206	0.418877	standard
1.54986	0.418626	standard
1.55765	0.215913	standard
1.56543	0.0477999	standard
2.13563	0.341553	standard
2.14336	0.667971	standard
2.15109	0.341347	standard
0.874127	0.511207	standard
0.881511	1.00233	standard
0.888953	0.511896	standard
1.52748	0.0477978	standard
1.53487	0.213748	standard
1.54226	0.41942	standard
1.54966	0.417966	standard
1.55705	0.215101	standard
1.56444	0.0478179	standard
2.13603	0.341787	standard
2.14336	0.668174	standard
2.15069	0.341788	standard
0.874796	0.512588	standard
0.881511	1.0028	standard
0.888276	0.512318	standard
1.52916	0.0478397	standard
1.5359	0.214837	standard
1.5426	0.420677	standard
1.54932	0.420466	standard
1.55604	0.215189	standard
1.56276	0.0478839	standard
2.13672	0.342156	standard
2.14336	0.668729	standard
2.15005	0.342981	standard
0.875836	0.509302	standard
0.881561	1.0	standard
0.887234	0.510178	standard
1.53174	0.0476178	standard
1.53742	0.2133	standard
1.54312	0.419493	standard
1.5488	0.418539	standard
1.5545	0.214321	standard
1.56018	0.0476309	standard
2.13771	0.339886	standard
2.14336	0.664775	standard
2.14901	0.339898	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Butyric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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