DSS

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01109
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);/q;+1/p-1
	Note 1	24,25?26,27

Sample description:

Compound	Type	Concentration
DSS	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	0.1%

Show/Hide Spin System Matrix

Spin System Matrix

	13	14	15	16	17	18	26	27	22	23	24	25	19	20	21
13	0.0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
14	0	0.0	0	0	0	0	0	0	0	0	0	0	0	0	0
15	0	0	0.0	0	0	0	0	0	0	0	0	0	0	0	0
16	0	0	0	0.0	0	0	0	0	0	0	0	0	0	0	0
17	0	0	0	0	0.0	0	0	0	0	0	0	0	0	0	0
18	0	0	0	0	0	0.0	0	0	0	0	0	0	0	0	0
26	0	0	0	0	0	0	0.626	-12.0	11.794	5.306	0	0	0	0	0
27	0	0	0	0	0	0	0	0.626	5.306	11.794	0	0	0	0	0
22	0	0	0	0	0	0	0	0	1.757	-12.0	5.277	10.554	0	0	0
23	0	0	0	0	0	0	0	0	0	1.757	10.554	5.277	0	0	0
24	0	0	0	0	0	0	0	0	0	0	2.907	-12.0	0	0	0
25	0	0	0	0	0	0	0	0	0	0	0	2.907	0	0	0
19	0	0	0	0	0	0	0	0	0	0	0	0	0.0	0	0
20	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0	0
21	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.0

Spectra

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

PPM	Amplitude	Peak Type
-0.00000762972	1.0	standard
0.576662	0.000782	standard
0.58177	0.000711125	standard
0.608362	0.0601484	standard
0.61956	0.0308226	standard
0.625414	0.0522385	standard
0.631649	0.0296913	standard
0.642511	0.0618857	standard
0.669351	0.000721125	standard
0.67398	0.000806042	standard
1.69206	0.00047025	standard
1.70069	0.000482125	standard
1.70803	0.000826125	standard
1.72402	0.016733	standard
1.73469	0.019456	standard
1.74016	0.028632	standard
1.74785	0.0266762	standard
1.75691	0.0474173	standard
1.76585	0.026572	standard
1.77342	0.0292149	standard
1.77914	0.0194107	standard
1.78984	0.0159505	standard
1.80603	0.000812125	standard
1.81347	0.000477125	standard
1.8219	0.000461125	standard
2.85909	0.000601125	standard
2.89148	0.0612849	standard
2.90233	0.0302024	standard
2.90742	0.0659173	standard
2.92319	0.0612947	standard
2.95579	0.00059625	standard
-0.00000762972	1.0	standard
0.412459	0.0306091	standard
0.556031	0.042997	standard
0.605971	0.0415491	standard
0.688494	0.0282911	standard
0.70853	0.0276331	standard
0.805237	0.0674981	standard
0.967704	0.00482513	standard
1.18948	0.00569912	standard
1.37268	0.0175771	standard
1.54219	0.0288051	standard
1.63979	0.0316001	standard
1.72822	0.035013	standard
1.7608	0.0308761	standard
1.80613	0.0260171	standard
1.85532	0.0276231	standard
1.91528	0.020186	standard
1.95114	0.0215511	standard
1.97891	0.0229181	standard
2.15169	0.0159491	standard
2.32884	0.00351713	standard
2.39589	0.00213312	standard
2.57055	0.00383513	standard
2.73927	0.0677861	standard
2.9306	0.0542891	standard
3.10403	0.028495	standard
-0.00000762972	1.0	standard
0.477971	0.037655	standard
0.598086	0.044767	standard
0.616783	0.0443951	standard
0.672029	0.0278341	standard
0.755048	0.0675473	standard
1.01174	0.00171913	standard
1.22489	0.000940125	standard
1.28778	0.000864125	standard
1.36604	0.00132912	standard
1.48982	0.0181801	standard
1.58127	0.0190751	standard
1.6139	0.0288883	standard
1.67153	0.0303471	standard
1.74582	0.0382321	standard
1.82666	0.0270861	standard
1.89589	0.0254461	standard
1.93546	0.0179391	standard
2.02796	0.017006	standard
2.1512	0.00109612	standard
2.23392	0.000714125	standard
2.2965	0.000760125	standard
2.53019	0.00100412	standard
2.56123	0.00102112	standard
2.78609	0.0674802	standard
2.87287	0.0280711	standard
2.91929	0.0588972	standard
3.04402	0.039371	standard
-0.00000762972	1.0	standard
0.514389	0.044061	standard
0.610732	0.0468901	standard
0.619907	0.046959	standard
0.662111	0.0281681	standard
0.725557	0.0670611	standard
0.897381	0.00117112	standard
0.918408	0.00133713	standard
1.35731	0.000663125	standard
1.46126	0.00105913	standard
1.55444	0.017476	standard
1.62144	0.0191721	standard
1.64991	0.0286284	standard
1.69355	0.0282301	standard
1.75376	0.0414231	standard
1.81049	0.0269271	standard
1.85889	0.0271581	standard
1.89391	0.0181882	standard
1.96155	0.0166471	standard
2.16379	0.000611125	standard
2.61965	0.000822125	standard
2.64673	0.000863125	standard
2.81402	0.0670081	standard
2.87853	0.0285231	standard
2.91473	0.0619714	standard
3.00965	0.0460163	standard
-0.00000762972	1.0	standard
0.526999	0.0462952	standard
0.614501	0.0477091	standard
0.6208	0.04791	standard
0.658391	0.028307	standard
0.715232	0.066742	standard
0.867426	0.00108813	standard
0.887264	0.00124113	standard
1.40135	0.000597125	standard
1.49339	0.000995125	standard
1.57644	0.0172751	standard
1.63572	0.0192861	standard
1.66191	0.0285404	standard
1.70139	0.0276161	standard
1.7546	0.042576	standard
1.80484	0.0269182	standard
1.84699	0.0277193	standard
1.87923	0.0183393	standard
1.93913	0.0165343	standard
2.11876	0.000572125	standard
2.65	0.000781125	standard
2.67559	0.000826125	standard
2.82373	0.066859	standard
2.88111	0.0287561	standard
2.91329	0.062902	standard
2.99805	0.0480856	standard
-0.00000762972	1.0	standard
0.537096	0.048109	standard
0.621444	0.0486322	standard
0.655316	0.028514	standard
0.706814	0.0664832	standard
0.843225	0.00103013	standard
0.86207	0.00117212	standard
1.43656	0.000553125	standard
1.51888	0.000954125	standard
1.59412	0.017113	standard
1.64743	0.0193533	standard
1.67153	0.0285084	standard
1.70783	0.0271681	standard
1.75514	0.0433852	standard
1.80027	0.0269184	standard
1.81952	0.0189621	standard
1.83767	0.0282081	standard
1.86732	0.0185013	standard
1.92108	0.0164633	standard
1.99726	0.000892125	standard
2.08266	0.000548125	standard
2.6747	0.000752125	standard
2.6986	0.000800125	standard
2.83165	0.0665771	standard
2.88329	0.0289811	standard
2.91219	0.063549	standard
2.9888	0.0497812	standard
-0.00000762972	1.0	standard
0.502917	0.000754125	standard
0.516505	0.000762125	standard
0.582027	0.0559892	standard
0.610562	0.0313602	standard
0.624335	0.0512754	standard
0.640699	0.0291296	standard
0.667338	0.0644141	standard
0.734517	0.000789125	standard
0.745427	0.000831125	standard
1.59526	0.000505125	standard
1.67496	0.016558	standard
1.7016	0.0196687	standard
1.71469	0.0284357	standard
1.7339	0.0264163	standard
1.75658	0.046306	standard
1.77896	0.0266107	standard
1.79761	0.0294517	standard
1.81243	0.0191301	standard
1.83926	0.0163183	standard
1.87942	0.000812125	standard
1.9193	0.000475125	standard
2.78827	0.000625125	standard
2.86848	0.0644501	standard
2.89489	0.0296039	standard
2.90852	0.0655961	standard
2.94745	0.0568236	standard
-0.00000762972	1.0	standard
0.543881	0.000714125	standard
0.552807	0.000714125	standard
0.596717	0.058261	standard
0.615499	0.0311065	standard
0.625021	0.0519375	standard
0.635732	0.0292519	standard
0.653649	0.063353	standard
0.698215	0.000754125	standard
0.705902	0.000833	standard
1.64892	0.000474125	standard
1.6632	0.000487125	standard
1.6757	0.000829125	standard
1.70217	0.0164694	standard
1.71997	0.0195101	standard
1.72887	0.0285743	standard
1.7417	0.026617	standard
1.75688	0.046917	standard
1.77172	0.0266356	standard
1.78421	0.0295571	standard
1.79399	0.0192301	standard
1.8118	0.0162954	standard
1.83876	0.000813125	standard
1.85135	0.000482125	standard
1.86524	0.000470125	standard
2.82735	0.000615125	standard
2.88121	0.0633326	standard
2.89904	0.0300117	standard
2.90778	0.0659941	standard
2.93389	0.0587443	standard
2.98823	0.000580125	standard
-0.00000762972	1.0	standard
0.564511	0.00070525	standard
0.571058	0.000708125	standard
0.604013	0.0600181	standard
0.618069	0.0310233	standard
0.625309	0.0517228	standard
0.633167	0.0295706	standard
0.646724	0.0619703	standard
0.680361	0.000727125	standard
0.686015	0.000812125	standard
1.67589	0.000469125	standard
1.68671	0.000482125	standard
1.69583	0.000822125	standard
1.71585	0.0164264	standard
1.72917	0.0194598	standard
1.73596	0.0285122	standard
1.74553	0.0266809	standard
1.75687	0.0472391	standard
1.76808	0.0265621	standard
1.77743	0.0293	standard
1.78468	0.019371	standard
1.79807	0.0162916	standard
1.81833	0.000815125	standard
1.82765	0.000480125	standard
1.83816	0.000466125	standard
2.84714	0.000609	standard
2.88767	0.0620683	standard
2.90103	0.0301203	standard
2.90754	0.0660641	standard
2.92718	0.060285	standard
2.96795	0.000587	standard
-0.00000762972	1.0	standard
0.576662	0.000781	standard
0.581869	0.000713125	standard
0.608362	0.0601471	standard
0.61956	0.0308166	standard
0.625414	0.0522365	standard
0.631612	0.029748	standard
0.642512	0.0618816	standard
0.669252	0.000721125	standard
0.674013	0.00080525	standard
1.69216	0.00047125	standard
1.70069	0.000482125	standard
1.70803	0.00082625	standard
1.72402	0.0167319	standard
1.73469	0.0194529	standard
1.74016	0.028628	standard
1.74785	0.0266742	standard
1.75693	0.047636	standard
1.76585	0.0265571	standard
1.77342	0.0292196	standard
1.77911	0.0194124	standard
1.78984	0.0159475	standard
1.80603	0.00081225	standard
1.81347	0.000477125	standard
1.8219	0.000460125	standard
2.85919	0.00060025	standard
2.89148	0.0612839	standard
2.90233	0.0301961	standard
2.90742	0.0659133	standard
2.92314	0.0612903	standard
2.95579	0.000595125	standard
-0.00000762972	1.0	standard
0.584845	0.00078825	standard
0.58901	0.000711125	standard
0.611286	0.0609926	standard
0.620526	0.0306268	standard
0.625487	0.051914	standard
0.630639	0.0296562	standard
0.639736	0.0609966	standard
0.662111	0.000712125	standard
0.665946	0.000794042	standard
1.70282	0.000466	standard
1.71011	0.000479125	standard
1.71606	0.000819125	standard
1.72952	0.0163422	standard
1.73839	0.0194585	standard
1.74295	0.0289202	standard
1.74938	0.0266809	standard
1.75693	0.0468758	standard
1.76433	0.026746	standard
1.77069	0.0293354	standard
1.77541	0.0194389	standard
1.78434	0.0163227	standard
1.79774	0.000818	standard
1.80394	0.000479125	standard
1.81104	0.000466	standard
2.86712	0.000601125	standard
2.89411	0.0613737	standard
2.90311	0.0303066	standard
2.90733	0.065877	standard
2.92048	0.061357	standard
2.94766	0.00059625	standard
-0.00000762972	1.0	standard
0.590697	0.000785375	standard
0.594317	0.000712	standard
0.613318	0.0611613	standard
0.621256	0.0305827	standard
0.625519	0.0528412	standard
0.629882	0.0298549	standard
0.637704	0.061179	standard
0.656854	0.000710125	standard
0.660201	0.000790125	standard
1.71061	0.00046525	standard
1.71676	0.000478125	standard
1.72187	0.000818	standard
1.73339	0.0163313	standard
1.74105	0.0194732	standard
1.74494	0.0286468	standard
1.7505	0.0267655	standard
1.75697	0.0473076	standard
1.76328	0.026708	standard
1.76871	0.0289728	standard
1.77281	0.0194325	standard
1.78042	0.0163126	standard
1.79194	0.000815125	standard
1.7973	0.000478125	standard
1.80325	0.000465125	standard
2.87281	0.000600042	standard
2.89599	0.0613857	standard
2.90366	0.0301988	standard
2.90734	0.066199	standard
2.91859	0.0613495	standard
2.94181	0.000596125	standard
-0.00000762972	1.0	standard
0.593052	0.000787125	standard
0.596449	0.000711125	standard
0.614111	0.0611123	standard
0.62154	0.0304418	standard
0.625526	0.0518312	standard
0.629602	0.0300177	standard
0.636911	0.0611387	standard
0.65487	0.00070825	standard
0.657945	0.0007875	standard
1.71368	0.00046325	standard
1.71944	0.000480125	standard
1.72425	0.000819	standard
1.73497	0.0163351	standard
1.74209	0.0194504	standard
1.74574	0.0289872	standard
1.75089	0.0266538	standard
1.75697	0.0476549	standard
1.76291	0.0265108	standard
1.76797	0.0293616	standard
1.77172	0.0194544	standard
1.77889	0.0163158	standard
1.78966	0.00081525	standard
1.79452	0.000480125	standard
1.80017	0.00046325	standard
2.87506	0.000599125	standard
2.89669	0.0613089	standard
2.90396	0.0301814	standard
2.90734	0.0659124	standard
2.91041	0.031061	standard
2.9178	0.0613386	standard
2.93953	0.00059725	standard
-0.00000762972	1.0	standard
0.595094	0.000785042	standard
0.598235	0.000705125	standard
0.614904	0.0611493	standard
0.621811	0.0305095	standard
0.625544	0.0520346	standard
0.629441	0.0295908	standard
0.636217	0.061155	standard
0.652886	0.000710125	standard
0.655922	0.000789025	standard
1.71636	0.00046525	standard
1.72172	0.000476125	standard
1.72631	0.000820042	standard
1.73636	0.0163451	standard
1.74303	0.0194657	standard
1.74643	0.0287563	standard
1.75128	0.0265254	standard
1.75697	0.0471685	standard
1.76252	0.0266162	standard
1.76729	0.028988	standard
1.77083	0.0194134	standard
1.7775	0.0163329	standard
1.78758	0.00081625	standard
1.79214	0.000480125	standard
1.7975	0.000465375	standard
2.87709	0.0006	standard
2.89738	0.061345	standard
2.90415	0.0304705	standard
2.9073	0.0663662	standard
2.91018	0.0309826	standard
2.91715	0.0614389	standard
2.93749	0.000598	standard
-0.00000762972	1.0	standard
0.598499	0.000783083	standard
0.60131	0.000708125	standard
0.616094	0.0610965	standard
0.62223	0.0305484	standard
0.62552	0.0526464	standard
0.628952	0.0300015	standard
0.635027	0.061101	standard
0.649812	0.000709125	standard
0.652569	0.000786225	standard
1.72086	0.000466042	standard
1.72559	0.000477125	standard
1.7297	0.000819	standard
1.73864	0.0163422	standard
1.74455	0.0194711	standard
1.74764	0.0287604	standard
1.75191	0.0266325	standard
1.75691	0.0473437	standard
1.76186	0.0267209	standard
1.76609	0.0294723	standard
1.76926	0.0193973	standard
1.77522	0.0163168	standard
1.78421	0.0008165	standard
1.78837	0.00047625	standard
1.793	0.000466042	standard
2.88041	0.00060025	standard
2.89847	0.0612982	standard
2.90456	0.030483	standard
2.90729	0.0657053	standard
2.90989	0.0308529	standard
2.91601	0.0613014	standard
2.93414	0.000597042	standard
-0.00000762972	1.0	standard
0.599937	0.000784333	standard
0.602599	0.000708125	standard
0.616589	0.061077	standard
0.622422	0.0306633	standard
0.625528	0.0526158	standard
0.628757	0.0299417	standard
0.634532	0.0610846	standard
0.648522	0.000710125	standard
0.651115	0.000789446	standard
1.72274	0.000464042	standard
1.72722	0.000477	standard
1.73114	0.000816375	standard
1.73963	0.0163402	standard
1.74525	0.0194768	standard
1.74813	0.028914	standard
1.75213	0.0265774	standard
1.75692	0.0475977	standard
1.76164	0.026731	standard
1.7656	0.0291448	standard
1.76856	0.0194704	standard
1.77423	0.0163198	standard
1.78272	0.0008175	standard
1.78664	0.000476	standard
1.79112	0.000464042	standard
2.88183	0.000600125	standard
2.89892	0.0614339	standard
2.9046	0.0302973	standard
2.90724	0.0664331	standard
2.90961	0.030867	standard
2.91557	0.0614159	standard
2.93272	0.000596042	standard
-0.00000762972	1.0	standard
0.601227	0.000784333	standard
0.60369	0.000705125	standard
0.617035	0.0612326	standard
0.622567	0.0305116	standard
0.625531	0.0516687	standard
0.62863	0.0298953	standard
0.634135	0.0610367	standard
0.64753	0.00070725	standard
0.649897	0.000786446	standard
1.72443	0.000463042	standard
1.72876	0.000477125	standard
1.73243	0.00082325	standard
1.74043	0.016317	standard
1.74584	0.0195501	standard
1.74859	0.0289015	standard
1.75242	0.026661	standard
1.75697	0.047152	standard
1.76138	0.0268489	standard
1.76521	0.0292401	standard
1.76802	0.0194317	standard
1.77333	0.0163328	standard
1.78143	0.000815375	standard
1.7852	0.000475125	standard
1.78933	0.000464042	standard
2.88309	0.00060025	standard
2.89931	0.0614169	standard
2.90476	0.0305484	standard
2.90724	0.06542	standard
2.90962	0.0308422	standard
2.91517	0.0614039	standard
2.93147	0.000596125	standard
-0.00000762972	1.0	standard
0.603437	0.000784014	standard
0.605723	0.000707	standard
0.617828	0.0612296	standard
0.622828	0.0302822	standard
0.625565	0.0521272	standard
0.62835	0.0300356	standard
0.633342	0.0610186	standard
0.645547	0.00070725	standard
0.647642	0.000789563	standard
1.72741	0.000461042	standard
1.73134	0.000477125	standard
1.73461	0.000818375	standard
1.74191	0.016313	standard
1.74682	0.0195187	standard
1.74933	0.0288241	standard
1.7528	0.0263985	standard
1.75689	0.0472531	standard
1.76096	0.0266783	standard
1.76447	0.0293233	standard
1.76698	0.0194589	standard
1.77185	0.0163288	standard
1.77921	0.000816025	standard
1.78252	0.00047925	standard
1.78643	0.000466025	standard
2.88527	0.000598375	standard
2.90006	0.0612294	standard
2.90498	0.0301639	standard
2.90727	0.0664145	standard
2.90941	0.0308586	standard
2.91443	0.0612103	standard
2.92921	0.000598625	standard
-0.00000762972	1.0	standard
0.606837	0.000782284	standard
0.608748	0.000705125	standard
0.619018	0.0612256	standard
0.623238	0.0301513	standard
0.625556	0.0535266	standard
0.627923	0.0298903	standard
0.632153	0.060929	standard
0.642472	0.00070425	standard
0.644284	0.000786284	standard
1.73192	0.000466333	standard
1.73516	0.000474	standard
1.73806	0.000813225	standard
1.74429	0.0163391	standard
1.7484	0.0194953	standard
1.75052	0.0288486	standard
1.75342	0.0267931	standard
1.7569	0.0474599	standard
1.76033	0.0269328	standard
1.76327	0.0292751	standard
1.76546	0.0194539	standard
1.76957	0.0163247	standard
1.77577	0.000819	standard
1.77855	0.000479125	standard
1.78186	0.000463083	standard
2.88863	0.000598446	standard
2.90115	0.0611489	standard
2.90529	0.0301824	standard
2.90724	0.0670872	standard
2.91329	0.0614309	standard
2.92584	0.000595625	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

DSS

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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