Adipic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00740
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)
	Note 1	None

Sample description:

Compound	Type	Concentration
Adipic 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

	11	12	13	14	15	16	17	18
11	1.538	-12.4	5.048	9.448	0	0	7.723	8.25
12	0	1.538	7.251	4.347	0	0	9.23	4.87
13	0	0	1.538	-12.4	7.008	6.17	0	0
14	0	0	0	1.538	6.865	6.455	0	0
15	0	0	0	0	2.183	-14.698	0	0
16	0	0	0	0	0	2.183	0	0
17	0	0	0	0	0	0	2.183	-13.397
18	0	0	0	0	0	0	0	2.183

Spectra

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

PPM	Amplitude	Peak Type
1.52393	0.385115	standard
1.53177	0.571828	standard
1.53768	1.0	standard
1.54326	0.573419	standard
1.55145	0.390524	standard
2.17104	0.414735	standard
2.1832	0.945745	standard
2.21778	0.0219002	standard
1.52999	0.812287	standard
1.59431	0.687313	standard
1.67841	0.656405	standard
1.79135	0.249694	standard
1.88567	0.150776	standard
2.05505	0.652666	standard
2.18566	1.0	standard
2.31922	0.349397	standard
1.4743	0.540936	standard
1.52938	0.945686	standard
1.57187	0.676612	standard
1.63771	0.543527	standard
1.91235	0.0552991	standard
2.09311	0.574825	standard
2.18529	1.0	standard
1.45277	0.319717	standard
1.4927	0.563553	standard
1.53267	1.00001	standard
1.5657	0.660449	standard
1.61657	0.506451	standard
1.97564	0.0415533	standard
2.11324	0.537991	standard
2.18536	0.996123	standard
1.46084	0.323514	standard
1.49848	0.561799	standard
1.53368	1.0	standard
1.56356	0.644204	standard
1.60861	0.486366	standard
1.99721	0.037	standard
2.12011	0.517363	standard
2.1851	0.98535	standard
1.46802	0.325958	standard
1.50316	0.560591	standard
1.53442	1.0	standard
1.5617	0.631784	standard
1.60216	0.472475	standard
2.01476	0.034347	standard
2.12586	0.502043	standard
2.18484	0.978621	standard
1.50272	0.354778	standard
1.52197	0.562238	standard
1.53696	1.00002	standard
1.55104	0.59183	standard
1.57124	0.423735	standard
2.09751	0.0258031	standard
2.15336	0.44719	standard
2.18361	0.951706	standard
1.51455	0.371878	standard
1.52764	0.567247	standard
1.53742	1.0001	standard
1.54688	0.58121	standard
1.56034	0.405937	standard
2.16302	0.429543	standard
2.18334	0.945884	standard
1.52038	0.380173	standard
1.53025	0.571544	standard
1.53759	1.00001	standard
1.54468	0.576677	standard
1.55478	0.397264	standard
2.16803	0.421701	standard
2.18324	0.947733	standard
2.22625	0.02155	standard
1.52393	0.384606	standard
1.53177	0.571882	standard
1.53768	1.0	standard
1.54326	0.573331	standard
1.55145	0.390528	standard
2.17104	0.414528	standard
2.1832	0.945775	standard
2.21778	0.0218891	standard
1.52622	0.387196	standard
1.53278	0.573005	standard
1.53771	1.00019	standard
1.54239	0.573825	standard
1.54918	0.389638	standard
2.17309	0.413209	standard
2.18316	0.948324	standard
2.1932	0.411121	standard
1.52788	0.386826	standard
1.53355	0.572209	standard
1.53774	1.0004	standard
1.5418	0.572361	standard
1.54757	0.388017	standard
2.17449	0.410654	standard
2.18315	0.946128	standard
2.19177	0.410653	standard
1.52856	0.388684	standard
1.53383	0.573111	standard
1.53775	1.00032	standard
1.54153	0.571091	standard
1.54691	0.388436	standard
2.17506	0.410457	standard
2.18315	0.946813	standard
2.19123	0.412829	standard
1.52914	0.388243	standard
1.5341	0.57144	standard
1.53775	1.00019	standard
1.54128	0.572498	standard
1.54635	0.388381	standard
2.17558	0.411871	standard
2.18314	0.947153	standard
2.19071	0.411948	standard
1.5301	0.387822	standard
1.53456	0.574039	standard
1.53776	1.00016	standard
1.54092	0.572363	standard
1.5454	0.388839	standard
2.17653	0.411724	standard
2.18314	0.946219	standard
2.18984	0.413922	standard
1.53051	0.387941	standard
1.53474	0.57168	standard
1.53776	1.00011	standard
1.5407	0.568832	standard
1.54501	0.388774	standard
2.17681	0.412654	standard
2.18314	0.946364	standard
2.1895	0.414286	standard
1.53088	0.388254	standard
1.53485	0.577161	standard
1.53776	1.00011	standard
1.54061	0.573859	standard
1.54465	0.388116	standard
2.17706	0.413418	standard
2.18314	0.94931	standard
2.18917	0.411315	standard
1.53151	0.387523	standard
1.5352	0.572259	standard
1.53777	1.00001	standard
1.54035	0.573319	standard
1.54403	0.387496	standard
2.17766	0.412955	standard
2.18313	0.947343	standard
2.1884	0.409094	standard
1.53247	0.385616	standard
1.53564	0.569897	standard
1.53778	1.00001	standard
1.54002	0.568478	standard
1.54309	0.385707	standard
2.17849	0.411039	standard
2.18312	0.943366	standard
2.18773	0.408743	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Adipic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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