Ethylmalonic acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02072
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9)
	Note 1	Oscar Li

Sample description:

Compound	Type	Concentration
ethylmalonic 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

	10	11	12	13	14	15
10	0.779	-12.4	0	7.333	7.333	0
11	0	0.779	0	7.333	7.333	0
12	0	0	0.779	7.333	7.333	0
13	0	0	0	1.613	-12.4	7.45
14	0	0	0	0	1.613	7.45
15	0	0	0	0	0	2.887

Spectra

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

PPM	Amplitude	Peak Type
0.764592	0.502405	standard
0.77925	1.00057	standard
0.79389	0.519806	standard
1.58378	0.092986	standard
1.59851	0.341518	standard
1.61323	0.49809	standard
1.62796	0.335255	standard
1.64264	0.0886456	standard
2.87228	0.170829	standard
2.8872	0.333904	standard
2.90208	0.170985	standard
0.590167	0.299046	standard
0.77472	1.0	standard
0.934023	0.734546	standard
1.27845	0.17762	standard
1.43732	0.425212	standard
1.62578	0.409735	standard
1.79911	0.26647	standard
1.97187	0.0659851	standard
2.00599	0.0618211	standard
2.72071	0.278242	standard
2.89229	0.335419	standard
3.08047	0.153482	standard
0.653175	0.35993	standard
0.774991	1.0	standard
0.889029	0.674798	standard
1.38161	0.137028	standard
1.49362	0.379394	standard
1.61904	0.445535	standard
1.7379	0.281772	standard
1.85949	0.0730891	standard
2.77112	0.253837	standard
2.8922	0.360845	standard
3.01489	0.173546	standard
0.684924	0.39056	standard
0.775624	1.0	standard
0.864456	0.624136	standard
1.43718	0.12158	standard
1.52348	0.35549	standard
1.61676	0.455762	standard
1.70726	0.286646	standard
1.80013	0.076063	standard
2.79832	0.228255	standard
2.89036	0.357911	standard
2.98256	0.172512	standard
0.695465	0.400162	standard
0.776105	1.0	standard
0.855806	0.60625	standard
1.45574	0.116633	standard
1.53357	0.349027	standard
1.61615	0.45754	standard
1.697	0.288583	standard
1.7794	0.076757	standard
2.80768	0.218432	standard
2.88973	0.353021	standard
2.9718	0.170382	standard
0.703881	0.409573	standard
0.776552	1.00001	standard
0.848705	0.593101	standard
1.47084	0.113337	standard
1.54162	0.345852	standard
1.61576	0.461227	standard
1.68871	0.291873	standard
1.76273	0.077772	standard
2.81529	0.211409	standard
2.88924	0.351607	standard
2.9632	0.169072	standard
0.742003	0.461984	standard
0.77859	1.00001	standard
0.815128	0.547868	standard
1.54057	0.10039	standard
1.57719	0.346487	standard
1.61395	0.484394	standard
1.65068	0.312863	standard
1.68741	0.083006	standard
2.85047	0.181953	standard
2.88764	0.338237	standard
2.92478	0.168855	standard
0.754603	0.479704	standard
0.779022	1.00003	standard
0.803395	0.537143	standard
1.5645	0.0980102	standard
1.58897	0.348745	standard
1.6135	0.494472	standard
1.63799	0.321561	standard
1.66251	0.0855463	standard
2.86253	0.173426	standard
2.88735	0.335992	standard
2.91215	0.172595	standard
0.760866	0.49197	standard
0.779188	1.00002	standard
0.797449	0.528363	standard
1.57654	0.0959477	standard
1.59493	0.346325	standard
1.61331	0.497044	standard
1.63169	0.32739	standard
1.65007	0.0860629	standard
2.86861	0.171557	standard
2.88725	0.334808	standard
2.90584	0.171648	standard
0.764601	0.503528	standard
0.77925	1.00058	standard
0.79389	0.520908	standard
1.58378	0.0931871	standard
1.59851	0.342269	standard
1.61323	0.49919	standard
1.62796	0.335995	standard
1.64264	0.0888378	standard
2.8723	0.171227	standard
2.8872	0.334669	standard
2.90208	0.171364	standard
0.767086	0.507289	standard
0.779299	1.0	standard
0.791489	0.513068	standard
1.58868	0.0926908	standard
1.60091	0.337359	standard
1.61319	0.500348	standard
1.62544	0.337185	standard
1.63773	0.0890118	standard
2.87472	0.170776	standard
2.88716	0.334055	standard
2.8996	0.170774	standard
0.768818	0.50786	standard
0.779299	1.0	standard
0.78978	0.51396	standard
1.59215	0.0908461	standard
1.60265	0.338061	standard
1.61317	0.501148	standard
1.62368	0.33886	standard
1.63417	0.0909034	standard
2.8765	0.171061	standard
2.88716	0.334415	standard
2.89781	0.171059	standard
0.769555	0.507626	standard
0.779312	1.00009	standard
0.789099	0.514179	standard
1.59354	0.0907421	standard
1.60334	0.335928	standard
1.61316	0.502129	standard
1.62298	0.342572	standard
1.63273	0.091246	standard
2.8772	0.171009	standard
2.88716	0.333465	standard
2.89702	0.171122	standard
0.770181	0.51035	standard
0.779349	1.0015	standard
0.788517	0.510349	standard
1.59478	0.0908134	standard
1.60394	0.335947	standard
1.61314	0.500369	standard
1.6223	0.338308	standard
1.63154	0.0907521	standard
2.87779	0.170369	standard
2.88716	0.333074	standard
2.89643	0.17049	standard
0.771172	0.511161	standard
0.779349	1.0019	standard
0.787451	0.512695	standard
1.59676	0.090935	standard
1.60495	0.337147	standard
1.61312	0.502142	standard
1.62129	0.34002	standard
1.62946	0.0910144	standard
2.87888	0.17093	standard
2.88711	0.332919	standard
2.89543	0.170793	standard
0.771593	0.512614	standard
0.779349	1.00211	standard
0.78703	0.511609	standard
1.59765	0.0910324	standard
1.60539	0.338487	standard
1.61312	0.502094	standard
1.62088	0.339637	standard
1.62857	0.0911549	standard
2.87928	0.171031	standard
2.88711	0.334755	standard
2.89494	0.171031	standard
0.771989	0.512682	standard
0.779349	1.00233	standard
0.786658	0.512925	standard
1.59839	0.0911636	standard
1.60579	0.33848	standard
1.61312	0.501813	standard
1.62048	0.339404	standard
1.62783	0.091287	standard
2.87967	0.171076	standard
2.88711	0.334827	standard
2.89454	0.171075	standard
0.772683	0.513342	standard
0.779349	1.0028	standard
0.786015	0.513341	standard
1.59973	0.0911435	standard
1.60641	0.340127	standard
1.61311	0.502432	standard
1.61981	0.340128	standard
1.62649	0.0911438	standard
2.88037	0.171351	standard
2.88711	0.335325	standard
2.89385	0.171351	standard
0.773725	0.514063	standard
0.779349	1.00385	standard
0.784973	0.514063	standard
1.60176	0.0915188	standard
1.60743	0.341164	standard
1.61311	0.505764	standard
1.61875	0.339681	standard
1.62441	0.0912136	standard
2.88136	0.171587	standard
2.88711	0.335564	standard
2.89286	0.171587	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Ethylmalonic acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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