Hexanoic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01625
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
	Note 1
	Note 2

Sample description:

Compound	Type	Concentration
Hexanoic 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

	9	10	11	12	13	14	15	16	17	18	19
9	0.862	-12.5	-12.5	6.944	6.944	0	0	0	0	0	0
10	0	0.862	-12.5	6.944	6.944	0	0	0	0	0	0
11	0	0	0.862	6.944	6.944	0	0	0	0	0	0
12	0	0	0	1.297	-12.4	8.479	8.479	0	0	0	0
13	0	0	0	0	1.297	8.479	8.479	0	0	0	0
14	0	0	0	0	0	1.257	-12.4	7.358	7.358	0	0
15	0	0	0	0	0	0	1.257	7.358	7.358	0	0
16	0	0	0	0	0	0	0	1.537	-12.4	7.289	7.289
17	0	0	0	0	0	0	0	0	1.537	7.289	7.289
18	0	0	0	0	0	0	0	0	0	2.158	-12.4
19	0	0	0	0	0	0	0	0	0	0	2.158

Spectra

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

PPM	Amplitude	Peak Type
0.847645	0.512539	standard
0.861525	1.0	standard
0.875405	0.512549	standard
1.19454	0.00207012	standard
1.20828	0.003087	standard
1.22009	0.0192441	standard
1.22641	0.0237397	standard
1.2339	0.0589361	standard
1.24137	0.113044	standard
1.25603	0.2305	standard
1.27055	0.224631	standard
1.27935	0.211871	standard
1.29026	0.248822	standard
1.30491	0.170713	standard
1.31912	0.0630309	standard
1.32699	0.0346694	standard
1.33377	0.0205821	standard
1.34077	0.0124522	standard
1.50881	0.075188	standard
1.52253	0.2594	standard
1.53671	0.385761	standard
1.55104	0.268734	standard
1.56541	0.0789996	standard
2.14386	0.331885	standard
2.15837	0.625387	standard
2.17291	0.319306	standard
0.688118	0.508343	standard
0.861588	1.0	standard
1.03493	0.623462	standard
1.29001	0.742432	standard
1.5346	0.318321	standard
1.68819	0.227346	standard
2.01253	0.30052	standard
2.15926	0.474568	standard
2.32522	0.147445	standard
0.745896	0.512588	standard
0.86154	1.0	standard
0.977257	0.531393	standard
1.1385	0.154736	standard
1.28064	0.538357	standard
1.32859	0.622105	standard
1.42922	0.253894	standard
1.5293	0.263872	standard
1.64267	0.181388	standard
1.74324	0.0674681	standard
2.05629	0.330007	standard
2.16005	0.501592	standard
2.27081	0.175338	standard
0.774801	0.513319	standard
0.861527	1.0	standard
0.94827	0.515466	standard
1.07254	0.0442481	standard
1.16945	0.154502	standard
1.27409	0.474356	standard
1.31707	0.538979	standard
1.44499	0.240378	standard
1.52942	0.266673	standard
1.61675	0.184204	standard
1.69821	0.0662161	standard
2.07826	0.356061	standard
2.16059	0.530988	standard
2.24749	0.205404	standard
0.784437	0.513115	standard
0.861525	1.0	standard
0.938613	0.514741	standard
1.09367	0.0410181	standard
1.18052	0.153402	standard
1.27252	0.464556	standard
1.31312	0.509644	standard
1.39536	0.173208	standard
1.41156	0.170603	standard
1.45875	0.203964	standard
1.5317	0.260602	standard
1.60908	0.188921	standard
1.67803	0.067012	standard
1.86088	0.00783313	standard
2.08566	0.360605	standard
2.16076	0.539565	standard
2.23851	0.21787	standard
0.792146	0.513031	standard
0.861525	1.0	standard
0.930905	0.514149	standard
1.0417	0.0184011	standard
1.11023	0.0396952	standard
1.19045	0.150699	standard
1.27035	0.464084	standard
1.30977	0.496272	standard
1.40198	0.181002	standard
1.46585	0.218226	standard
1.53209	0.270125	standard
1.60224	0.198574	standard
1.663	0.0667753	standard
2.09211	0.361741	standard
2.16071	0.550594	standard
2.23124	0.230009	standard
0.826835	0.512693	standard
0.861525	1.0	standard
0.896215	0.51286	standard
1.09139	0.00331113	standard
1.11633	0.00374	standard
1.15544	0.0132722	standard
1.18389	0.042776	standard
1.21916	0.123924	standard
1.25688	0.296161	standard
1.27783	0.437623	standard
1.29317	0.422772	standard
1.31348	0.235562	standard
1.34927	0.088852	standard
1.3827	0.0266701	standard
1.41226	0.0165512	standard
1.46663	0.0651236	standard
1.50068	0.202379	standard
1.53535	0.306459	standard
1.57078	0.212652	standard
1.60425	0.062799	standard
2.12328	0.35781	standard
2.15927	0.619352	standard
2.19517	0.291604	standard
0.838398	0.512595	standard
0.861525	1.0	standard
0.884651	0.512644	standard
1.14981	0.00241713	standard
1.16528	0.00292212	standard
1.19168	0.0141099	standard
1.2126	0.0456618	standard
1.23105	0.122785	standard
1.25601	0.259596	standard
1.28532	0.400377	standard
1.30912	0.18325	standard
1.33297	0.0725484	standard
1.35121	0.024023	standard
1.37204	0.010495	standard
1.45213	0.00705813	standard
1.48975	0.0661563	standard
1.51289	0.220212	standard
1.53631	0.331468	standard
1.56007	0.233755	standard
1.58325	0.0698599	standard
2.13455	0.348886	standard
2.15868	0.628048	standard
2.1828	0.309284	standard
0.84418	0.512558	standard
0.861525	1.0	standard
0.87887	0.512578	standard
1.17808	0.00217413	standard
1.18919	0.00265912	standard
1.19494	0.00291713	standard
1.20961	0.0167547	standard
1.2261	0.0516014	standard
1.23796	0.125146	standard
1.25588	0.248853	standard
1.27336	0.28872	standard
1.28801	0.298678	standard
1.30657	0.173025	standard
1.324	0.0690805	standard
1.33552	0.0291073	standard
1.35192	0.011702	standard
1.50173	0.0699319	standard
1.51894	0.238577	standard
1.53658	0.361066	standard
1.55445	0.254691	standard
1.5722	0.076207	standard
2.14035	0.340762	standard
2.15846	0.628897	standard
2.1766	0.316485	standard
0.847649	0.512539	standard
0.861525	1.0	standard
0.875401	0.51255	standard
1.19464	0.00207012	standard
1.20828	0.003086	standard
1.22012	0.0192656	standard
1.2264	0.0237343	standard
1.23389	0.0588481	standard
1.24141	0.1131	standard
1.25603	0.230415	standard
1.27054	0.224688	standard
1.27937	0.211805	standard
1.29026	0.248784	standard
1.3049	0.170721	standard
1.31912	0.0630438	standard
1.32699	0.0346496	standard
1.33376	0.02058	standard
1.34076	0.0124493	standard
1.50881	0.075161	standard
1.52253	0.259331	standard
1.53671	0.386377	standard
1.55104	0.268698	standard
1.5654	0.0791746	standard
2.14386	0.331828	standard
2.15836	0.62555	standard
2.17291	0.319223	standard
0.849962	0.512527	standard
0.861525	1.0	standard
0.873088	0.512533	standard
1.20565	0.00204512	standard
1.21716	0.00332225	standard
1.22686	0.0227269	standard
1.2308	0.0258282	standard
1.23879	0.0702653	standard
1.2437	0.112281	standard
1.24936	0.0942295	standard
1.2563	0.224747	standard
1.26839	0.228114	standard
1.27974	0.195175	standard
1.28685	0.160704	standard
1.29176	0.225093	standard
1.30376	0.170097	standard
1.31589	0.0622601	standard
1.32141	0.0422287	standard
1.32791	0.0206141	standard
1.33302	0.014107	standard
1.51332	0.0800726	standard
1.52493	0.274493	standard
1.53677	0.40533	standard
1.54876	0.276992	standard
1.56078	0.0794645	standard
2.14621	0.323467	standard
2.15832	0.617953	standard
2.17044	0.319963	standard
0.851614	0.512523	standard
0.861525	1.0	standard
0.871436	0.512526	standard
1.21339	0.00205813	standard
1.22346	0.003578	standard
1.2315	0.0257103	standard
1.23447	0.0289962	standard
1.24541	0.120185	standard
1.2518	0.108814	standard
1.25631	0.22315	standard
1.26684	0.200619	standard
1.27198	0.10014	standard
1.27465	0.100346	standard
1.2768	0.0976112	standard
1.28249	0.158515	standard
1.28758	0.134609	standard
1.29255	0.223289	standard
1.30297	0.170925	standard
1.31378	0.0644469	standard
1.31742	0.0495924	standard
1.3239	0.0205336	standard
1.32753	0.0155427	standard
1.51659	0.0822222	standard
1.5266	0.282822	standard
1.53681	0.416672	standard
1.54709	0.284065	standard
1.55744	0.0797423	standard
2.1479	0.316992	standard
2.15829	0.608062	standard
2.16868	0.314668	standard
0.852274	0.512516	standard
0.861525	1.0	standard
0.870775	0.512519	standard
1.21646	0.00207012	standard
1.22595	0.00370304	standard
1.23341	0.0275147	standard
1.23586	0.0306633	standard
1.24611	0.123749	standard
1.25633	0.224914	standard
1.26619	0.196722	standard
1.27416	0.105894	standard
1.28347	0.146406	standard
1.28788	0.129699	standard
1.29286	0.220719	standard
1.30264	0.172444	standard
1.31284	0.0675759	standard
1.31576	0.0534442	standard
1.32227	0.0208513	standard
1.32528	0.0163841	standard
1.51788	0.0828946	standard
1.52729	0.28686	standard
1.53683	0.419641	standard
1.54644	0.285341	standard
1.55608	0.0796064	standard
2.14859	0.314026	standard
2.15829	0.602709	standard
2.16799	0.312088	standard
0.852853	0.512507	standard
0.861525	1.0	standard
0.870197	0.51251	standard
1.21914	0.00208313	standard
1.2281	0.00381504	standard
1.23499	0.0288585	standard
1.23716	0.0319327	standard
1.24671	0.127017	standard
1.25636	0.227035	standard
1.2656	0.195907	standard
1.2748	0.101721	standard
1.28434	0.143479	standard
1.28807	0.126158	standard
1.29314	0.220586	standard
1.30234	0.174937	standard
1.31194	0.0708445	standard
1.31436	0.0572495	standard
1.32077	0.0212068	standard
1.32341	0.017229	standard
1.51901	0.0843639	standard
1.52787	0.288548	standard
1.53683	0.4215	standard
1.54586	0.285951	standard
1.55492	0.0795638	standard
2.14918	0.311202	standard
2.15827	0.59714	standard
2.16734	0.310524	standard
0.853816	0.51251	standard
0.861525	1.0	standard
0.869234	0.512512	standard
1.2237	0.00212425	standard
1.23177	0.00410104	standard
1.23774	0.031816	standard
1.23935	0.0350743	standard
1.2478	0.136167	standard
1.25639	0.232845	standard
1.26471	0.19602	standard
1.27201	0.0742395	standard
1.27306	0.0744442	standard
1.27698	0.0571399	standard
1.28569	0.142175	standard
1.28868	0.116542	standard
1.29361	0.221863	standard
1.30184	0.181377	standard
1.31041	0.0771322	standard
1.31832	0.0220017	standard
1.52092	0.0842546	standard
1.52885	0.291339	standard
1.53684	0.423249	standard
1.54487	0.285774	standard
1.55293	0.0794788	standard
2.15022	0.306702	standard
2.15824	0.590011	standard
2.16635	0.306282	standard
0.854222	0.512503	standard
0.861525	1.0	standard
0.868828	0.512505	standard
1.22554	0.002141	standard
1.2333	0.00424112	standard
1.24025	0.0361682	standard
1.24819	0.140701	standard
1.25642	0.237365	standard
1.26431	0.196173	standard
1.27142	0.0722067	standard
1.27797	0.045976	standard
1.28626	0.140274	standard
1.28899	0.113994	standard
1.29379	0.222131	standard
1.30162	0.183773	standard
1.30976	0.080124	standard
1.31725	0.0224015	standard
1.52174	0.0847439	standard
1.52925	0.289591	standard
1.53683	0.425051	standard
1.54448	0.289791	standard
1.55211	0.0799027	standard
2.15062	0.303845	standard
2.15824	0.584643	standard
2.16591	0.303323	standard
0.854587	0.512513	standard
0.861525	1.0	standard
0.868463	0.512514	standard
1.22718	0.00215213	standard
1.23466	0.004345	standard
1.24103	0.037208	standard
1.24867	0.146114	standard
1.25646	0.238995	standard
1.26396	0.197728	standard
1.27081	0.0707306	standard
1.27931	0.0422947	standard
1.28679	0.141432	standard
1.28933	0.111683	standard
1.29396	0.225852	standard
1.30141	0.188385	standard
1.30917	0.0835579	standard
1.31632	0.0229803	standard
1.52247	0.0839635	standard
1.52963	0.289057	standard
1.53683	0.424204	standard
1.54409	0.288916	standard
1.55134	0.079558	standard
2.15101	0.301555	standard
2.15824	0.580288	standard
2.16556	0.301078	standard
0.855218	0.512488	standard
0.861525	1.0	standard
0.867832	0.512489	standard
1.23008	0.00218804	standard
1.24239	0.0394405	standard
1.24935	0.151796	standard
1.25649	0.245306	standard
1.26333	0.197987	standard
1.26966	0.0681448	standard
1.28084	0.0407588	standard
1.28769	0.141542	standard
1.28979	0.107971	standard
1.29425	0.228767	standard
1.30106	0.194218	standard
1.30814	0.0889282	standard
1.31468	0.0239056	standard
1.52373	0.0831114	standard
1.53026	0.288316	standard
1.53684	0.422523	standard
1.54344	0.286738	standard
1.55001	0.0794426	standard
2.15161	0.297771	standard
2.15824	0.573688	standard
2.16487	0.297767	standard
0.856188	0.512499	standard
0.861525	1.0	standard
0.866862	0.5125	standard
1.23447	0.002256	standard
1.24454	0.0438384	standard
1.25046	0.165162	standard
1.25652	0.25615	standard
1.26243	0.203398	standard
1.268	0.0670258	standard
1.27671	0.00851403	standard
1.2833	0.0382341	standard
1.28906	0.140763	standard
1.29469	0.231167	standard
1.30055	0.202547	standard
1.30657	0.0983034	standard
1.31218	0.0257556	standard
1.52568	0.081766	standard
1.53126	0.283713	standard
1.53684	0.41629	standard
1.54242	0.28398	standard
1.54801	0.0794263	standard
2.15265	0.29497	standard
2.15824	0.566545	standard
2.16383	0.294972	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Hexanoic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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