Propionic-acid

Simulation outputs:

	Parameter	Value
	Field strength	400.13(MHz)
	RMSD of the fit	0.01507
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
	Note 1	None

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	6	7	8	9	10
6	1.043	-12.5	-12.5	9.681	5.597
7	0	1.043	-12.5	9.681	5.597
8	0	0	1.043	9.681	5.597
9	0	0	0	2.168	-12.4
10	0	0	0	0	2.168

Spectra

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

PPM	Amplitude	Peak Type
1.01165	0.0272603	standard
1.02392	0.645163	standard
1.04298	1.00025	standard
1.0621	0.672123	standard
1.07446	0.0282104	standard
2.10732	0.00856476	standard
2.13857	0.143634	standard
2.14121	0.143181	standard
2.15894	0.650335	standard
2.17799	0.628541	standard
2.19517	0.125827	standard
2.19903	0.120764	standard
2.23017	0.00658691	standard
0.799725	0.204502	standard
0.844054	0.37297	standard
1.01464	1.0	standard
1.04796	0.808959	standard
1.20882	0.79377	standard
1.62387	0.032341	standard
1.91676	0.453746	standard
2.08251	0.678104	standard
2.11737	0.321244	standard
2.28293	0.444546	standard
2.34491	0.146862	standard
2.4313	0.110037	standard
2.51787	0.0878833	standard
0.827851	0.0265281	standard
0.911303	0.403018	standard
1.02981	1.0	standard
1.16021	0.676678	standard
1.23313	0.0446391	standard
1.78692	0.017016	standard
1.99139	0.32582	standard
2.10914	0.589372	standard
2.23959	0.44926	standard
2.34534	0.103038	standard
2.39224	0.0905096	standard
2.59704	0.00526012	standard
0.882453	0.026968	standard
0.94476	0.462681	standard
1.03618	1.0	standard
1.13322	0.683165	standard
1.19296	0.0388954	standard
1.87618	0.013663	standard
2.03255	0.27246	standard
2.12345	0.601546	standard
2.22013	0.496434	standard
2.30167	0.108431	standard
2.33243	0.0989867	standard
2.48664	0.00570712	standard
0.900604	0.026882	standard
0.955883	0.48407	standard
1.03808	1.0	standard
1.12384	0.683258	standard
1.17798	0.0378112	standard
1.907	0.0126563	standard
2.04684	0.250772	standard
2.12834	0.605409	standard
2.214	0.508358	standard
2.28702	0.109751	standard
2.313	0.101356	standard
2.45024	0.00583312	standard
0.915135	0.0269161	standard
0.964768	0.505114	standard
1.03946	1.0	standard
1.11621	0.684782	standard
1.16523	0.035982	standard
1.93189	0.0119744	standard
2.0584	0.235072	standard
2.13226	0.614728	standard
2.2092	0.52457	standard
2.27532	0.111438	standard
2.29773	0.103803	standard
2.42128	0.00597212	standard
0.979705	0.0272609	standard
1.00435	0.596564	standard
1.0425	1.00005	standard
1.08064	0.682259	standard
1.10546	0.0304246	standard
2.04764	0.00919192	standard
2.11021	0.164884	standard
2.11397	0.165628	standard
2.15005	0.64075	standard
2.18819	0.587119	standard
2.22199	0.11768	standard
2.23092	0.113247	standard
2.29303	0.00650288	standard
1.00105	0.0273545	standard
1.01743	0.632941	standard
1.04287	1.00006	standard
1.06832	0.676296	standard
1.0848	0.028944	standard
2.08729	0.00903069	standard
2.12899	0.151088	standard
2.13204	0.149891	standard
2.15595	0.650317	standard
2.18136	0.618941	standard
2.20411	0.124173	standard
2.20963	0.117981	standard
2.25099	0.00636113	standard
1.01165	0.0273161	standard
1.02392	0.646338	standard
1.04298	1.00024	standard
1.0621	0.673359	standard
1.07446	0.0282693	standard
2.10732	0.00858273	standard
2.13857	0.143919	standard
2.14121	0.143465	standard
2.15894	0.651542	standard
2.17799	0.629711	standard
2.19517	0.126071	standard
2.19903	0.120997	standard
2.23017	0.00659991	standard
1.01799	0.027259	standard
1.02779	0.65037	standard
1.04306	1.00013	standard
1.05833	0.66058	standard
1.06821	0.027601	standard
2.11942	0.00744089	standard
2.14436	0.138236	standard
2.14663	0.136698	standard
2.16077	0.647063	standard
2.17605	0.6345	standard
2.18981	0.128583	standard
2.1928	0.126155	standard
2.21768	0.00743789	standard
1.02212	0.0273973	standard
1.03037	0.65916	standard
1.04311	1.00025	standard
1.05585	0.663836	standard
1.06404	0.0276083	standard
2.12755	0.0074609	standard
2.1483	0.133718	standard
2.15024	0.135588	standard
2.16195	0.639591	standard
2.17472	0.642435	standard
2.18623	0.129919	standard
2.18865	0.127545	standard
2.20935	0.00747382	standard
1.02522	0.0276209	standard
1.03223	0.66802	standard
1.04312	1.00014	standard
1.05404	0.671933	standard
1.06107	0.0277892	standard
2.1333	0.00752182	standard
2.15116	0.134642	standard
2.15283	0.136561	standard
2.16285	0.652785	standard
2.17378	0.650323	standard
2.18364	0.131515	standard
2.18568	0.129148	standard
2.2035	0.00753182	standard
1.02642	0.0275774	standard
1.03292	0.664767	standard
1.04313	1.00001	standard
1.05335	0.665651	standard
1.05987	0.0276966	standard
2.13558	0.00747883	standard
2.15224	0.133257	standard
2.15383	0.135201	standard
2.1632	0.649305	standard
2.17338	0.641844	standard
2.18265	0.13152	standard
2.18449	0.129271	standard
2.20112	0.00748983	standard
1.0275	0.027693	standard
1.03361	0.669615	standard
1.04313	1.0	standard
1.05266	0.669608	standard
1.05877	0.0277478	standard
2.13767	0.00753483	standard
2.15322	0.133825	standard
2.15473	0.135807	standard
2.1635	0.65223	standard
2.17307	0.646151	standard
2.18175	0.131908	standard
2.18351	0.12962	standard
2.19904	0.00753984	standard
1.02914	0.0276872	standard
1.03468	0.671012	standard
1.04317	1.00093	standard
1.05164	0.671967	standard
1.0571	0.0277446	standard
2.14104	0.00753489	standard
2.1549	0.134159	standard
2.15623	0.136125	standard
2.16402	0.659244	standard
2.1725	0.652519	standard
2.18026	0.131663	standard
2.18183	0.129381	standard
2.19567	0.00753179	standard
1.02999	0.0276271	standard
1.0351	0.66534	standard
1.04317	1.00106	standard
1.05119	0.669034	standard
1.05642	0.0274411	standard
2.14243	0.00749385	standard
2.15559	0.134162	standard
2.15682	0.136046	standard
2.16426	0.64886	standard
2.1723	0.648533	standard
2.17956	0.131567	standard
2.18104	0.129183	standard
2.19418	0.00750285	standard
1.03068	0.027562	standard
1.03552	0.663779	standard
1.04317	1.00112	standard
1.0508	0.663861	standard
1.0557	0.0272693	standard
2.14372	0.00744486	standard
2.15618	0.13115	standard
2.15743	0.133176	standard
2.16445	0.647728	standard
2.17211	0.64189	standard
2.17907	0.13091	standard
2.18045	0.128615	standard
2.19289	0.00745381	standard
1.03173	0.0275573	standard
1.03622	0.664554	standard
1.04317	1.00137	standard
1.0501	0.664584	standard
1.05446	0.0273313	standard
2.146	0.00747187	standard
2.15726	0.13057	standard
2.15843	0.132665	standard
2.1648	0.650676	standard
2.17171	0.640471	standard
2.17807	0.13024	standard
2.17936	0.127969	standard
2.19061	0.00747282	standard
1.03355	0.0273433	standard
1.03728	0.663769	standard
1.04317	1.00185	standard
1.04906	0.656751	standard
1.05286	0.027475	standard
2.14937	0.00741889	standard
2.15893	0.129754	standard
2.15993	0.132012	standard
2.16531	0.644953	standard
2.1712	0.638099	standard
2.17658	0.131998	standard
2.17758	0.129739	standard
2.18714	0.00743285	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Propionic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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