Butyraldehyde

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01171
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
	Note 1	None

Sample description:

Compound	Type	Concentration
Butyraldehyde	Solute	100mM
CDCl3	Solvent	100%
TMS	Reference	0.05mM

Show/Hide Spin System Matrix

Spin System Matrix

	6	7	8	9	10	11	12	13
6	0.97	-12.5	-12.5	7.451	7.451	0	0	0
7	0	0.97	-12.5	7.451	7.451	0	0	0
8	0	0	0.97	7.451	7.451	0	0	0
9	0	0	0	1.675	-12.4	7.333	7.333	0
10	0	0	0	0	1.675	7.333	7.333	0
11	0	0	0	0	0	2.418	-12.4	1.827
12	0	0	0	0	0	0	2.418	1.827
13	0	0	0	0	0	0	0	9.772

Spectra

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

PPM	Amplitude	Peak Type
0.955358	0.486264	standard
0.970265	1.00088	standard
0.985112	0.506556	standard
1.63855	0.046101	standard
1.65339	0.205399	standard
1.66819	0.388692	standard
1.68299	0.397876	standard
1.69779	0.198806	standard
1.71264	0.0432442	standard
2.40206	0.184537	standard
2.40569	0.186212	standard
2.41674	0.361409	standard
2.42037	0.361594	standard
2.43141	0.181607	standard
2.43504	0.180006	standard
9.7686	0.198026	standard
9.77223	0.3648	standard
9.77586	0.197986	standard
0.687007	0.0398891	standard
0.71177	0.071834	standard
0.779716	0.203783	standard
0.818188	0.162094	standard
0.866811	0.119064	standard
0.969862	1.0	standard
1.11635	0.587888	standard
1.14957	0.376994	standard
1.27039	0.119216	standard
1.41583	0.202515	standard
1.42565	0.2068	standard
1.47116	0.0927904	standard
1.57117	0.273436	standard
1.63125	0.178089	standard
1.69143	0.105741	standard
1.73139	0.183611	standard
1.77105	0.251282	standard
1.79518	0.187348	standard
1.85066	0.0601623	standard
1.87729	0.04973	standard
1.93084	0.178762	standard
1.97087	0.0873805	standard
1.98694	0.0817534	standard
2.10835	0.0721314	standard
2.27067	0.316021	standard
2.39604	0.353774	standard
2.44086	0.425132	standard
2.51776	0.104596	standard
2.56686	0.104642	standard
2.61293	0.120197	standard
9.72855	0.312612	standard
9.77274	0.572022	standard
9.81552	0.310449	standard
0.815373	0.130029	standard
0.842115	0.2899	standard
0.861229	0.203686	standard
0.969649	1.0	standard
1.07725	0.599379	standard
1.38248	0.0780154	standard
1.49703	0.215296	standard
1.5216	0.092927	standard
1.55514	0.047757	standard
1.60233	0.281917	standard
1.61735	0.253129	standard
1.72029	0.18734	standard
1.73852	0.268675	standard
1.85272	0.178787	standard
1.87469	0.115895	standard
1.97775	0.0620491	standard
2.29048	0.23785	standard
2.31502	0.290757	standard
2.404	0.358659	standard
2.43355	0.458465	standard
2.52098	0.118276	standard
2.54832	0.165912	standard
2.56936	0.0981113	standard
9.74258	0.314989	standard
9.77237	0.578184	standard
9.80189	0.313639	standard
0.874049	0.344052	standard
0.883415	0.244396	standard
0.96962	1.00001	standard
1.05453	0.613669	standard
1.45111	0.0678772	standard
1.53893	0.213362	standard
1.62199	0.298355	standard
1.63309	0.280683	standard
1.71194	0.218164	standard
1.72265	0.298992	standard
1.81057	0.17957	standard
1.82306	0.131906	standard
1.90542	0.059172	standard
2.31991	0.23655	standard
2.32727	0.242822	standard
2.3411	0.259574	standard
2.40793	0.363645	standard
2.42964	0.421443	standard
2.49701	0.13667	standard
2.51112	0.150161	standard
2.51824	0.15889	standard
2.52951	0.125235	standard
9.74983	0.302303	standard
9.7723	0.556626	standard
9.79467	0.302571	standard
0.884853	0.362401	standard
0.969567	1.00001	standard
1.04629	0.609534	standard
1.47542	0.0658113	standard
1.55344	0.213941	standard
1.62869	0.302407	standard
1.63776	0.293864	standard
1.71751	0.311981	standard
1.79612	0.181238	standard
1.80568	0.138357	standard
1.8805	0.0576948	standard
2.3307	0.235495	standard
2.33558	0.240461	standard
2.34956	0.251831	standard
2.40933	0.36605	standard
2.41582	0.344265	standard
2.42877	0.405274	standard
2.48891	0.143588	standard
2.49814	0.151491	standard
2.50821	0.159545	standard
2.51601	0.135422	standard
9.75232	0.294669	standard
9.77228	0.544679	standard
9.79219	0.295447	standard
0.893528	0.375808	standard
0.969506	1.00002	standard
1.03942	0.604144	standard
1.49503	0.063902	standard
1.56533	0.213607	standard
1.63399	0.30476	standard
1.64165	0.303895	standard
1.71343	0.321477	standard
1.78443	0.181775	standard
1.86037	0.0566366	standard
2.34259	0.237655	standard
2.3564	0.245246	standard
2.41044	0.367419	standard
2.42798	0.395695	standard
2.48234	0.14849	standard
2.48897	0.153704	standard
2.49985	0.160126	standard
9.75427	0.286244	standard
9.77227	0.527405	standard
9.79026	0.285573	standard
0.932384	0.423042	standard
0.969511	1.00005	standard
1.0065	0.533217	standard
1.58385	0.0514888	standard
1.62024	0.199717	standard
1.65755	0.34943	standard
1.6943	0.35088	standard
1.73098	0.182945	standard
1.7683	0.0468437	standard
2.37831	0.208301	standard
2.38723	0.21033	standard
2.41482	0.370305	standard
2.42374	0.373735	standard
2.45139	0.170515	standard
2.46025	0.169081	standard
9.7632	0.224734	standard
9.77223	0.414519	standard
9.78126	0.224327	standard
0.945175	0.452438	standard
0.96999	1.00048	standard
0.994753	0.51824	standard
1.61415	0.0474301	standard
1.63869	0.203833	standard
1.66341	0.372789	standard
1.68799	0.372417	standard
1.71262	0.190067	standard
1.73738	0.0442867	standard
2.3914	0.196097	standard
2.39742	0.197059	standard
2.41581	0.366129	standard
2.4218	0.363756	standard
2.44022	0.176302	standard
2.44619	0.17491	standard
9.76624	0.207092	standard
9.77223	0.381791	standard
9.77831	0.206701	standard
0.951574	0.468171	standard
0.970173	1.00076	standard
0.988777	0.50939	standard
1.62938	0.0461401	standard
1.64789	0.205195	standard
1.66637	0.386864	standard
1.68486	0.382462	standard
1.70333	0.196522	standard
1.72191	0.0435376	standard
2.39806	0.188836	standard
2.40257	0.190662	standard
2.4164	0.365164	standard
2.42091	0.36529	standard
2.43469	0.179481	standard
2.4392	0.177475	standard
9.76771	0.200814	standard
9.77223	0.370757	standard
9.77674	0.200989	standard
0.955358	0.486355	standard
0.970265	1.00089	standard
0.985109	0.508507	standard
1.6386	0.0464404	standard
1.65339	0.205432	standard
1.6682	0.389491	standard
1.68297	0.394611	standard
1.69777	0.197278	standard
1.71259	0.0435593	standard
2.40206	0.184479	standard
2.40569	0.186234	standard
2.41674	0.361874	standard
2.42037	0.362003	standard
2.43141	0.182031	standard
2.43504	0.180187	standard
9.7686	0.197772	standard
9.77223	0.365305	standard
9.77586	0.198074	standard
0.957877	0.486426	standard
0.970315	1.00036	standard
0.982728	0.507363	standard
1.64475	0.0444473	standard
1.65707	0.206038	standard
1.66939	0.397714	standard
1.68171	0.396605	standard
1.69404	0.201032	standard
1.70644	0.0435855	standard
2.40478	0.182633	standard
2.40783	0.184513	standard
2.41698	0.361254	standard
2.42002	0.361234	standard
2.42918	0.182645	standard
2.43222	0.181111	standard
9.76918	0.195317	standard
9.77223	0.36159	standard
9.77527	0.195459	standard
0.959699	0.499391	standard
0.970332	1.0	standard
0.980966	0.503007	standard
1.64912	0.044789	standard
1.6597	0.204894	standard
1.67026	0.404867	standard
1.68084	0.400635	standard
1.69141	0.205736	standard
1.70198	0.043489	standard
2.40671	0.18334	standard
2.40932	0.182817	standard
2.41718	0.358526	standard
2.41978	0.363208	standard
2.42766	0.183639	standard
2.43024	0.180403	standard
9.76968	0.196339	standard
9.77223	0.362158	standard
9.77478	0.196784	standard
0.960394	0.499862	standard
0.970332	1.0	standard
0.980271	0.50326	standard
1.6509	0.0448461	standard
1.66072	0.206071	standard
1.67062	0.403485	standard
1.68048	0.405857	standard
1.69035	0.206693	standard
1.70019	0.0439298	standard
2.40751	0.183673	standard
2.40991	0.182633	standard
2.41727	0.359675	standard
2.41968	0.364607	standard
2.42704	0.185551	standard
2.42945	0.180972	standard
9.76987	0.197564	standard
9.77223	0.362738	standard
9.77468	0.195558	standard
0.96101	0.505126	standard
0.970352	1.0009	standard
0.979655	0.508577	standard
1.65239	0.0437985	standard
1.66167	0.206287	standard
1.67092	0.403353	standard
1.68017	0.407702	standard
1.6894	0.206911	standard
1.69871	0.0438026	standard
2.4082	0.183178	standard
2.41046	0.184602	standard
2.41732	0.363321	standard
2.41958	0.362734	standard
2.4265	0.181955	standard
2.42875	0.180024	standard
9.76997	0.196033	standard
9.77223	0.362063	standard
9.77448	0.19639	standard
0.9621	0.502253	standard
0.970382	1.00711	standard
0.978663	0.504277	standard
1.65497	0.043573	standard
1.6632	0.205622	standard
1.67142	0.40493	standard
1.67964	0.40296	standard
1.68787	0.207054	standard
1.69608	0.0439402	standard
2.40929	0.181338	standard
2.41135	0.183545	standard
2.41742	0.360466	standard
2.41948	0.36091	standard
2.42555	0.183241	standard
2.42762	0.181636	standard
9.77027	0.196452	standard
9.77223	0.360629	standard
9.77429	0.193954	standard
0.962497	0.502872	standard
0.970382	1.00787	standard
0.978168	0.503006	standard
1.65606	0.0435498	standard
1.66384	0.205951	standard
1.67163	0.406316	standard
1.67943	0.403139	standard
1.68723	0.207918	standard
1.69504	0.04355	standard
2.40979	0.182536	standard
2.41165	0.183939	standard
2.41752	0.362483	standard
2.41938	0.362637	standard
2.42522	0.184414	standard
2.42712	0.182161	standard
9.77036	0.196135	standard
9.77223	0.359985	standard
9.77419	0.194069	standard
0.962894	0.503297	standard
0.970382	1.00862	standard
0.977794	0.509116	standard
1.657	0.0440372	standard
1.66442	0.207688	standard
1.67183	0.405634	standard
1.67923	0.402179	standard
1.68664	0.210028	standard
1.69404	0.0436027	standard
2.41018	0.181642	standard
2.41205	0.183556	standard
2.41752	0.360822	standard
2.41937	0.361267	standard
2.42486	0.183968	standard
2.42668	0.183999	standard
9.77046	0.197131	standard
9.77223	0.360838	standard
9.77409	0.194476	standard
0.963588	0.502244	standard
0.970382	1.01018	standard
0.977153	0.509863	standard
1.65869	0.0441722	standard
1.66543	0.210103	standard
1.67216	0.411058	standard
1.67888	0.409877	standard
1.68562	0.21117	standard
1.69236	0.0436408	standard
2.41097	0.182814	standard
2.41259	0.186608	standard
2.41762	0.361923	standard
2.41929	0.36194	standard
2.42426	0.184075	standard
2.42593	0.181998	standard
9.77056	0.1955	standard
9.77223	0.361788	standard
9.77389	0.195427	standard
0.964656	0.513083	standard
0.970382	1.01347	standard
0.976107	0.51313	standard
1.66127	0.0446002	standard
1.667	0.211601	standard
1.67268	0.413482	standard
1.67836	0.417809	standard
1.68406	0.209544	standard
1.68973	0.0446272	standard
2.41211	0.186757	standard
2.41349	0.188616	standard
2.41772	0.363193	standard
2.41914	0.369294	standard
2.42337	0.184746	standard
2.42479	0.185962	standard
9.77085	0.19913	standard
9.77223	0.366905	standard
9.7736	0.199269	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Butyraldehyde

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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