D-Carnitine

Simulation outputs:

	Parameter	Value
	Field strength	600.13(MHz)
	RMSD of the fit	0.02326
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1
	Note 1	Resolution of 25 too low, can't be fitted exactly.
	Note 2	Oscar Li

Sample description:

Compound	Type	Concentration
D-Carnitine	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	12	13	14	15	16	17	18	19	20	21	22	23	24	25
12	3.217	-12.4	0	0	0	0	0	0	0	0	0	0	0	0
13	0	3.217	0	0	0	0	0	0	0	0	0	0	0	0
14	0	0	3.217	0	0	0	0	0	0	0	0	0	0	0
15	0	0	0	3.217	0	-12.4	0	0	0	0	0	0	0	0
16	0	0	0	0	3.217	0	0	0	0	0	0	0	0	0
17	0	0	0	0	0	3.217	0	0	0	0	0	0	0	0
18	0	0	0	0	0	0	3.217	0	-12.4	0	0	0	0	0
19	0	0	0	0	0	0	0	3.217	0	0	0	0	0	0
20	0	0	0	0	0	0	0	0	3.217	0	0	0	0	0
21	0	0	0	0	0	0	0	0	0	2.408	-15.462	0	0	6.478
22	0	0	0	0	0	0	0	0	0	0	2.443	0	0	7.987
23	0	0	0	0	0	0	0	0	0	0	0	3.427	-14.339	9.204
24	0	0	0	0	0	0	0	0	0	0	0	0	3.415	2.284
25	0	0	0	0	0	0	0	0	0	0	0	0	0	4.558

Spectra

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

PPM	Amplitude	Peak Type
2.38513	0.016508	standard
2.39624	0.017905	standard
2.41092	0.065744	standard
2.42193	0.0659406	standard
2.42807	0.0669576	standard
2.44117	0.064449	standard
2.45386	0.016821	standard
2.46695	0.017604	standard
3.2171	1.0	standard
3.39199	0.00174384	standard
3.39911	0.00857112	standard
3.41627	0.137646	standard
3.42301	0.0784242	standard
3.42866	0.0762641	standard
3.44053	0.00218833	standard
3.45257	0.00816102	standard
4.51874	0.000510062	standard
4.52995	0.000893083	standard
4.532	0.00115604	standard
4.53628	0.0106872	standard
4.54333	0.011706	standard
4.54828	0.0205931	standard
4.55545	0.0213946	standard
4.56045	0.0214449	standard
4.56742	0.0205971	standard
4.57237	0.011703	standard
4.57952	0.0106791	standard
4.58367	0.00117813	standard
4.58575	0.000899125	standard
4.59697	0.000510062	standard
2.33259	0.137585	standard
2.51083	0.17448	standard
3.21711	1.0	standard
3.3387	0.128299	standard
3.48543	0.171697	standard
3.70773	0.00512713	standard
3.8445	0.00443213	standard
4.03207	0.00273513	standard
4.21893	0.00427812	standard
4.25925	0.016512	standard
4.40322	0.0232161	standard
4.43367	0.0250943	standard
4.57809	0.0333151	standard
4.61062	0.0172391	standard
4.72131	0.0167001	standard
4.75573	0.0176251	standard
4.89876	0.00741013	standard
5.1255	0.000543125	standard
2.36392	0.146054	standard
2.48372	0.17036	standard
3.21711	1.0	standard
3.37078	0.131706	standard
3.46587	0.156038	standard
3.61271	0.00362213	standard
3.70743	0.00365612	standard
4.20138	0.00149812	standard
4.32437	0.00350612	standard
4.35199	0.014276	standard
4.44741	0.024975	standard
4.47114	0.0260591	standard
4.54441	0.015897	standard
4.56675	0.0395162	standard
4.58944	0.016803	standard
4.66239	0.0195974	standard
4.68632	0.0199281	standard
4.78186	0.008281	standard
4.93258	0.000557125	standard
2.27528	0.00211213	standard
2.37954	0.146254	standard
2.46961	0.15918	standard
2.66458	0.00184512	standard
3.2171	1.0	standard
3.38378	0.13997	standard
3.45533	0.142673	standard
3.5646	0.00290412	standard
3.6373	0.00345913	standard
4.28836	0.00117612	standard
4.38061	0.00316413	standard
4.40118	0.013053	standard
4.47302	0.0245552	standard
4.49103	0.0259432	standard
4.54585	0.0160071	standard
4.56281	0.0406666	standard
4.5799	0.016531	standard
4.63466	0.0210891	standard
4.65262	0.020417	standard
4.72452	0.00880704	standard
4.83756	0.000574125	standard
2.29135	0.00229212	standard
2.38473	0.144538	standard
2.46485	0.151026	standard
2.63855	0.001966	standard
3.2171	1.0	standard
3.38806	0.143572	standard
3.45173	0.136982	standard
3.54863	0.00265512	standard
3.6138	0.00340613	standard
4.31762	0.00113012	standard
4.39995	0.00305312	standard
4.41795	0.01275	standard
4.48186	0.0237797	standard
4.49784	0.0256622	standard
4.54671	0.01611	standard
4.56175	0.0398784	standard
4.57685	0.016604	standard
4.62565	0.021625	standard
4.64159	0.0202432	standard
4.70557	0.00900004	standard
4.80612	0.000582125	standard
2.30429	0.002495	standard
2.38887	0.141817	standard
2.46103	0.141045	standard
2.61792	0.00214	standard
3.2171	1.0	standard
3.39143	0.146488	standard
3.44889	0.131575	standard
3.59492	0.00337904	standard
4.34103	0.00106712	standard
4.43154	0.012527	standard
4.48913	0.0229736	standard
4.50347	0.0253512	standard
4.5475	0.016246	standard
4.56101	0.0386918	standard
4.57457	0.016694	standard
4.61855	0.021784	standard
4.63281	0.0201572	standard
4.6905	0.00916402	standard
4.78102	0.000566125	standard
2.32672	0.00335706	standard
2.36165	0.00526745	standard
2.40425	0.0908399	standard
2.41045	0.0917192	standard
2.43895	0.0847862	standard
2.44794	0.0849065	standard
2.48783	0.00391687	standard
2.52537	0.00476505	standard
3.2171	1.0	standard
3.36085	0.00456925	standard
3.4065	0.159097	standard
3.43284	0.100499	standard
3.43748	0.100633	standard
3.50949	0.00384806	standard
4.44792	0.000788042	standard
4.49373	0.011153	standard
4.52058	0.0151624	standard
4.529	0.0217392	standard
4.55871	0.026968	standard
4.58814	0.0203132	standard
4.5915	0.0181862	standard
4.59661	0.0148303	standard
4.62346	0.010309	standard
4.66924	0.000675125	standard
2.35696	0.00671301	standard
2.37978	0.0086891	standard
2.40855	0.0781149	standard
2.41835	0.0792948	standard
2.43135	0.076853	standard
2.44374	0.0754551	standard
2.46982	0.00718122	standard
2.49532	0.00826601	standard
3.2171	1.0	standard
3.38018	0.00513844	standard
3.41136	0.161673	standard
3.42804	0.0893051	standard
3.43305	0.0889924	standard
3.48093	0.00477202	standard
4.48363	0.000663042	standard
4.51486	0.010979	standard
4.53168	0.0132638	standard
4.53732	0.0228929	standard
4.55397	0.0232824	standard
4.55692	0.0210901	standard
4.55948	0.0213221	standard
4.56225	0.023849	standard
4.57901	0.0223853	standard
4.58462	0.0131514	standard
4.60134	0.010424	standard
4.63267	0.000642042	standard
2.37144	0.010266	standard
2.3883	0.0120971	standard
2.41012	0.0726593	standard
2.42286	0.07962	standard
2.42694	0.0781332	standard
2.44216	0.0707871	standard
2.4615	0.0106641	standard
2.48074	0.011736	standard
3.2171	1.0	standard
3.3897	0.0061743	standard
3.41379	0.162543	standard
3.42551	0.0834529	standard
3.43082	0.0822379	standard
3.46665	0.00579302	standard
4.50128	0.000613025	standard
4.52557	0.0108931	standard
4.53744	0.012737	standard
4.54251	0.0239482	standard
4.55434	0.0244138	standard
4.5563	0.0191895	standard
4.55958	0.0191221	standard
4.56162	0.0246933	standard
4.57345	0.0238073	standard
4.57856	0.0124115	standard
4.59043	0.0106761	standard
4.61461	0.000614125	standard
2.37977	0.013611	standard
2.39316	0.015229	standard
2.41072	0.0689531	standard
2.4243	0.0882561	standard
2.42571	0.0890778	standard
2.44146	0.067425	standard
2.45674	0.0139661	standard
2.47231	0.014906	standard
3.2171	1.0	standard
3.39535	0.00735021	standard
3.41528	0.158331	standard
3.42401	0.080492	standard
3.42945	0.0788534	standard
3.45822	0.00690401	standard
4.5118	0.000564083	standard
4.53192	0.0106921	standard
4.54097	0.0120547	standard
4.54579	0.0223844	standard
4.55474	0.0228022	standard
4.56106	0.0228032	standard
4.57002	0.0223835	standard
4.57484	0.0120547	standard
4.58388	0.0106921	standard
4.60401	0.000564083	standard
2.38513	0.016505	standard
2.39624	0.017902	standard
2.41092	0.065748	standard
2.42193	0.0659456	standard
2.42807	0.0669616	standard
2.44117	0.064452	standard
2.45386	0.016818	standard
2.46695	0.017601	standard
3.2171	1.0	standard
3.39199	0.00174378	standard
3.39911	0.00857012	standard
3.41627	0.137657	standard
3.42301	0.0784272	standard
3.42866	0.0762671	standard
3.44053	0.00218845	standard
3.45257	0.00816001	standard
4.51874	0.000510062	standard
4.52995	0.000893083	standard
4.53196	0.00115612	standard
4.53628	0.0106872	standard
4.54333	0.011706	standard
4.54829	0.0205961	standard
4.55545	0.0213967	standard
4.56045	0.0214479	standard
4.56742	0.0206001	standard
4.57237	0.0117031	standard
4.57952	0.0106792	standard
4.58364	0.00117825	standard
4.58576	0.000900083	standard
4.59697	0.00051105	standard
2.3888	0.018996	standard
2.39822	0.020195	standard
2.41092	0.063155	standard
2.42034	0.062515	standard
2.42986	0.063359	standard
2.44107	0.062066	standard
2.45188	0.019282	standard
2.46319	0.019911	standard
3.2171	1.0	standard
3.39595	0.00261059	standard
3.40169	0.00980207	standard
3.41659	0.112039	standard
3.41725	0.112476	standard
3.42221	0.0771141	standard
3.42807	0.0742648	standard
3.43797	0.00302141	standard
3.4486	0.00941701	standard
4.52349	0.00045705	standard
4.53304	0.000761562	standard
4.53496	0.000973333	standard
4.53926	0.0106882	standard
4.54512	0.0114641	standard
4.55009	0.0204591	standard
4.55592	0.021923	standard
4.55978	0.0211237	standard
4.56553	0.0212766	standard
4.57059	0.0114339	standard
4.57635	0.0106962	standard
4.58078	0.000961562	standard
4.58255	0.000769	standard
4.59211	0.00045705	standard
2.39028	0.020098	standard
2.39901	0.021209	standard
2.41092	0.062032	standard
2.41964	0.061321	standard
2.43055	0.062079	standard
2.44107	0.061018	standard
2.45118	0.020367	standard
2.4617	0.020932	standard
3.2171	1.0	standard
3.39743	0.00309958	standard
3.40278	0.010416	standard
3.41667	0.101565	standard
3.41775	0.102446	standard
3.42192	0.0767141	standard
3.42787	0.0733785	standard
3.43698	0.00350614	standard
3.44701	0.010039	standard
4.52538	0.00043005	standard
4.53433	0.000710446	standard
4.53598	0.00087	standard
4.54055	0.0107022	standard
4.54581	0.0113621	standard
4.54946	0.0157061	standard
4.55076	0.021375	standard
4.556	0.0221813	standard
4.55959	0.0219437	standard
4.56088	0.0160641	standard
4.56496	0.0216042	standard
4.5698	0.0113645	standard
4.57516	0.0106932	standard
4.57962	0.000883014	standard
4.58128	0.000716347	standard
4.59023	0.00043105	standard
2.39147	0.021107	standard
2.39971	0.022144	standard
2.41082	0.060991	standard
2.41905	0.060267	standard
2.43125	0.060961	standard
2.44107	0.060065	standard
2.45049	0.021372	standard
2.46041	0.021869	standard
3.2171	1.0	standard
3.39882	0.00364061	standard
3.40367	0.011025	standard
3.41684	0.0965496	standard
3.41809	0.0978332	standard
3.42162	0.0765077	standard
3.42767	0.0725494	standard
3.43609	0.00402703	standard
3.44563	0.010653	standard
4.52706	0.000406042	standard
4.5354	0.000659125	standard
4.53695	0.000791347	standard
4.54164	0.0107073	standard
4.5465	0.0113054	standard
4.55008	0.0159808	standard
4.55121	0.0220341	standard
4.55494	0.0163755	standard
4.55607	0.0225199	standard
4.55953	0.0222966	standard
4.56084	0.0158041	standard
4.56438	0.0218148	standard
4.56569	0.0153857	standard
4.5692	0.0112922	standard
4.57407	0.0107042	standard
4.57865	0.000803125	standard
4.58019	0.00066425	standard
4.58854	0.000406102	standard
2.39356	0.0229	standard
2.4008	0.023802	standard
2.41072	0.059178	standard
2.41796	0.058492	standard
2.43234	0.059055	standard
2.44107	0.058375	standard
2.4495	0.023139	standard
2.45833	0.023532	standard
3.2171	1.0	standard
3.401	0.00480159	standard
3.40516	0.012222	standard
3.41699	0.0874484	standard
3.41873	0.0907415	standard
3.42101	0.0775381	standard
3.42738	0.0709982	standard
3.43471	0.00514467	standard
3.44334	0.011853	standard
4.52974	0.000358042	standard
4.53717	0.000566014	standard
4.53861	0.000670125	standard
4.54342	0.0107353	standard
4.54749	0.0112189	standard
4.55076	0.0146653	standard
4.55208	0.0230301	standard
4.55492	0.0154772	standard
4.55619	0.0230831	standard
4.55941	0.0230831	standard
4.56068	0.0154782	standard
4.56352	0.0230298	standard
4.56485	0.0146653	standard
4.56811	0.0112189	standard
4.57218	0.0107353	standard
4.577	0.000670375	standard
4.57844	0.000566014	standard
4.58586	0.000358042	standard
2.39435	0.023688	standard
2.40129	0.024536	standard
2.41062	0.058365	standard
2.41756	0.057708	standard
2.43283	0.058225	standard
2.44117	0.057625	standard
2.4491	0.023929	standard
2.45743	0.024272	standard
3.2171	1.0	standard
3.40189	0.0054156	standard
3.40575	0.012804	standard
3.41708	0.0846535	standard
3.41905	0.0899299	standard
3.42081	0.0791914	standard
3.42728	0.0702941	standard
3.43411	0.00574663	standard
3.44235	0.012439	standard
4.53083	0.000336042	standard
4.53785	0.000527125	standard
4.5392	0.00061492	standard
4.54412	0.0107314	standard
4.54799	0.0112009	standard
4.55115	0.0147791	standard
4.55238	0.0231034	standard
4.55501	0.0153743	standard
4.55625	0.023362	standard
4.55936	0.023362	standard
4.5606	0.0153743	standard
4.56322	0.0231034	standard
4.56445	0.0147791	standard
4.56762	0.0112009	standard
4.57149	0.0107314	standard
4.57642	0.000614667	standard
4.57776	0.000527125	standard
4.58477	0.000336042	standard
2.39514	0.024423	standard
2.40169	0.025216	standard
2.41062	0.057629	standard
2.41716	0.057004	standard
2.43323	0.057467	standard
2.44117	0.056934	standard
2.4487	0.024654	standard
2.45664	0.024954	standard
3.2171	1.0	standard
3.40278	0.00605865	standard
3.40635	0.013389	standard
3.41707	0.0824481	standard
3.41926	0.090661	standard
3.4206	0.0818247	standard
3.42718	0.0696091	standard
3.43362	0.00635256	standard
3.44156	0.013009	standard
4.53183	0.000315087	standard
4.53843	0.00048445	standard
4.53978	0.000563667	standard
4.54481	0.0107524	standard
4.54839	0.0111827	standard
4.55142	0.0142435	standard
4.55274	0.0231512	standard
4.55497	0.0150481	standard
4.5563	0.0232835	standard
4.5593	0.0232835	standard
4.56063	0.0150481	standard
4.56287	0.0231512	standard
4.56418	0.0142435	standard
4.56722	0.0111827	standard
4.57079	0.0107524	standard
4.57582	0.000563667	standard
4.57717	0.00048445	standard
4.58378	0.000315036	standard
2.39643	0.025778	standard
2.40238	0.026488	standard
2.41042	0.056413	standard
2.41637	0.055844	standard
2.43403	0.056224	standard
2.44127	0.055801	standard
2.44811	0.025996	standard
2.45535	0.026222	standard
3.2171	1.0	standard
3.40417	0.00738379	standard
3.40724	0.014534	standard
3.41717	0.0794095	standard
3.4199	0.110062	standard
3.42708	0.0684601	standard
3.43273	0.00763851	standard
3.44007	0.014142	standard
4.546	0.0107514	standard
4.54918	0.0111876	standard
4.552	0.0139753	standard
4.55328	0.0230302	standard
4.55517	0.0153978	standard
4.55635	0.0232015	standard
4.5592	0.0232896	standard
4.56045	0.0151742	standard
4.56232	0.0230106	standard
4.5636	0.0139677	standard
4.56643	0.0111856	standard
4.5696	0.0107504	standard
2.39832	0.027876	standard
2.40338	0.028451	standard
2.41022	0.054265	standard
2.41518	0.053799	standard
2.43531	0.054045	standard
2.44146	0.053778	standard
2.44722	0.028087	standard
2.45327	0.028201	standard
3.2171	1.0	standard
3.40615	0.00996375	standard
3.40873	0.016612	standard
3.41726	0.0754819	standard
3.41983	0.0894359	standard
3.42036	0.0930745	standard
3.42678	0.066166	standard
3.43154	0.0101313	standard
3.43789	0.016185	standard
4.54779	0.0107885	standard
4.55027	0.0111642	standard
4.55288	0.0137978	standard
4.55403	0.022492	standard
4.55533	0.0154373	standard
4.5565	0.0221329	standard
4.55906	0.0209107	standard
4.56028	0.0153018	standard
4.56157	0.022477	standard
4.56272	0.0138133	standard
4.56524	0.0112073	standard
4.56772	0.0107975	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

D-Carnitine

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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