Ethanesulfonic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00945
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1
	Note 1	None

Sample description:

Compound	Type	Concentration
ETHANESULFONIC 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
7	1.265	-12.5	-12.5	7.428	7.428
8	0	1.265	-12.5	7.428	7.428
9	0	0	1.265	7.428	7.428
10	0	0	0	2.904	-12.4
11	0	0	0	0	2.904

Spectra

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

PPM	Amplitude	Peak Type
1.25042	0.510948	standard
1.26526	1.00059	standard
1.28011	0.510235	standard
2.88207	0.175223	standard
2.89695	0.501887	standard
2.91182	0.503034	standard
2.92667	0.175282	standard
1.07359	0.3875	standard
1.25772	1.0	standard
1.43749	0.628335	standard
2.64256	0.223425	standard
2.81993	0.518734	standard
3.00598	0.428603	standard
3.18571	0.115486	standard
1.13805	0.419675	standard
1.26097	1.0	standard
1.38358	0.576851	standard
2.72658	0.206415	standard
2.84776	0.506317	standard
2.97116	0.440707	standard
3.09545	0.132372	standard
1.1703	0.443325	standard
1.26276	1.0	standard
1.35516	0.557955	standard
2.76939	0.198854	standard
2.86139	0.508491	standard
2.95387	0.457671	standard
3.04688	0.143155	standard
1.18102	0.451728	standard
1.26327	1.00001	standard
1.34555	0.552842	standard
2.78396	0.196753	standard
2.86588	0.509759	standard
2.94818	0.463429	standard
3.03079	0.147235	standard
1.1896	0.457915	standard
1.26366	1.00001	standard
1.33772	0.546786	standard
2.79565	0.194213	standard
2.86951	0.508651	standard
2.94362	0.468513	standard
3.01788	0.149787	standard
1.22781	0.489944	standard
1.2649	1.0	standard
1.30199	0.52735	standard
2.84926	0.185576	standard
2.88633	0.506133	standard
2.92345	0.492061	standard
2.96051	0.162971	standard
1.24041	0.506486	standard
1.26511	1.0	standard
1.28987	0.51373	standard
2.86745	0.178509	standard
2.89217	0.498577	standard
2.91694	0.503747	standard
2.94162	0.170828	standard
1.24668	0.510375	standard
1.26521	1.0	standard
1.28375	0.51052	standard
2.87657	0.174773	standard
2.89513	0.498039	standard
2.91374	0.505629	standard
2.93227	0.174895	standard
1.25042	0.509881	standard
1.26526	1.0006	standard
1.28008	0.511062	standard
2.88207	0.174784	standard
2.89695	0.500633	standard
2.91182	0.504452	standard
2.92667	0.174879	standard
1.25292	0.511049	standard
1.26526	1.00086	standard
1.2776	0.510892	standard
2.88578	0.175175	standard
2.89817	0.503512	standard
2.91051	0.503061	standard
2.9229	0.17474	standard
1.25468	0.511816	standard
1.26526	1.00116	standard
1.27589	0.510904	standard
2.88846	0.175293	standard
2.89905	0.504307	standard
2.90965	0.502831	standard
2.92027	0.175213	standard
1.25538	0.511904	standard
1.26526	1.00133	standard
1.2752	0.51173	standard
2.88945	0.175309	standard
2.89934	0.504415	standard
2.90926	0.504399	standard
2.91918	0.175245	standard
1.25602	0.510489	standard
1.26528	1.00085	standard
1.27455	0.510913	standard
2.89039	0.175442	standard
2.89967	0.503525	standard
2.90896	0.500276	standard
2.91819	0.175241	standard
1.25706	0.511121	standard
1.26531	1.0	standard
1.27354	0.511862	standard
2.89193	0.175048	standard
2.90017	0.503673	standard
2.90843	0.504363	standard
2.91666	0.175416	standard
1.25748	0.510912	standard
1.26531	1.0	standard
1.27312	0.510199	standard
2.89257	0.175022	standard
2.9004	0.503698	standard
2.9082	0.502731	standard
2.91601	0.174694	standard
1.25788	0.510665	standard
1.26531	1.0	standard
1.27272	0.510125	standard
2.89317	0.17503	standard
2.9006	0.503693	standard
2.908	0.502099	standard
2.91542	0.174657	standard
1.25857	0.511002	standard
1.26531	1.0	standard
1.27205	0.511002	standard
2.89416	0.17502	standard
2.90091	0.502782	standard
2.90767	0.502297	standard
2.91443	0.174523	standard
1.25959	0.509478	standard
1.26531	1.0	standard
1.27104	0.509478	standard
2.89574	0.175184	standard
2.90142	0.501529	standard
2.90714	0.502405	standard
2.91284	0.174413	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Ethanesulfonic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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