Valeric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00366
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
	Note 1	None

Sample description:

Compound	Type	Concentration
Valeric 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

	8	9	10	11	12	13	14	15	16
8	0.876	-12.5	-12.5	7.409	7.409	0	0	0	0
9	0	0.876	-12.5	7.409	7.409	0	0	0	0
10	0	0	0.876	7.409	7.409	0	0	0	0
11	0	0	0	1.288	-12.4	9.371	4.815	0	0
12	0	0	0	0	1.288	7.154	8.967	0	0
13	0	0	0	0	0	1.513	-12.4	8.351	10.21
14	0	0	0	0	0	0	1.513	3.713	7.529
15	0	0	0	0	0	0	0	2.167	-12.4
16	0	0	0	0	0	0	0	0	2.167

Spectra

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

PPM	Amplitude	Peak Type
0.861233	0.469076	standard
0.875982	1.00017	standard
0.890743	0.530002	standard
1.25104	0.0469473	standard
1.2657	0.168551	standard
1.28045	0.292402	standard
1.29558	0.298853	standard
1.31065	0.179651	standard
1.32552	0.0497173	standard
1.45821	0.00398528	standard
1.48359	0.085916	standard
1.4985	0.245356	standard
1.51372	0.343695	standard
1.52858	0.218906	standard
1.54245	0.0571935	standard
1.54431	0.0557814	standard
1.56937	0.00302075	standard
2.1521	0.345911	standard
2.16704	0.585902	standard
2.18179	0.310313	standard
0.514521	0.0285811	standard
0.584845	0.0525851	standard
0.877618	1.0	standard
1.0083	0.678079	standard
1.14049	0.38779	standard
1.25746	0.547003	standard
1.34541	0.452475	standard
1.36742	0.457122	standard
1.47336	0.465409	standard
1.50053	0.463564	standard
1.6146	0.288209	standard
1.65226	0.311233	standard
1.85592	0.106639	standard
2.02644	0.373813	standard
2.16601	0.480737	standard
2.32348	0.154422	standard
2.39876	0.0841342	standard
0.749928	0.222215	standard
0.875179	1.0	standard
0.972246	0.623329	standard
1.12803	0.260716	standard
1.22251	0.296998	standard
1.25738	0.333733	standard
1.31096	0.386006	standard
1.42741	0.517716	standard
1.50321	0.465945	standard
1.61187	0.209726	standard
1.63379	0.21241	standard
1.72276	0.095379	standard
1.77022	0.0548433	standard
1.8578	0.0279701	standard
2.0618	0.437817	standard
2.17401	0.592131	standard
2.28127	0.186035	standard
2.3094	0.148778	standard
0.78218	0.252667	standard
0.874096	1.0	standard
0.953062	0.638054	standard
1.07418	0.106587	standard
1.15411	0.237106	standard
1.23159	0.274796	standard
1.26557	0.253054	standard
1.34545	0.364624	standard
1.37734	0.327402	standard
1.41513	0.409885	standard
1.43395	0.432479	standard
1.47452	0.319587	standard
1.50731	0.341199	standard
1.58689	0.186906	standard
1.61052	0.202912	standard
1.68284	0.0821554	standard
1.85998	0.0107151	standard
1.90794	0.010717	standard
2.08495	0.483532	standard
2.17235	0.629892	standard
2.25419	0.218964	standard
0.792497	0.273117	standard
0.807568	0.260585	standard
0.87445	1.00001	standard
0.944345	0.66189	standard
1.09445	0.0979404	standard
1.16646	0.228203	standard
1.23713	0.271584	standard
1.26737	0.242468	standard
1.32982	0.307663	standard
1.35699	0.287307	standard
1.36789	0.284921	standard
1.39247	0.347583	standard
1.40526	0.33648	standard
1.44153	0.397144	standard
1.51881	0.341042	standard
1.57859	0.190979	standard
1.60115	0.203737	standard
1.66446	0.0799462	standard
1.6877	0.0526251	standard
1.82051	0.00754512	standard
1.85185	0.00630112	standard
1.88587	0.00635212	standard
2.09327	0.502523	standard
2.17162	0.654268	standard
2.24586	0.239787	standard
0.800124	0.292315	standard
0.810543	0.269923	standard
0.874399	1.0	standard
0.938218	0.665993	standard
1.11136	0.0869241	standard
1.17635	0.221199	standard
1.24223	0.266581	standard
1.26472	0.234006	standard
1.31	0.2546	standard
1.32599	0.296662	standard
1.38704	0.341187	standard
1.45136	0.375442	standard
1.51638	0.347601	standard
1.57235	0.185517	standard
1.5933	0.203077	standard
1.6516	0.0768728	standard
1.67193	0.0537504	standard
1.79115	0.00666813	standard
1.87992	0.00452313	standard
2.09982	0.508331	standard
2.17122	0.664915	standard
2.23956	0.244041	standard
0.83875	0.382405	standard
0.87476	1.00006	standard
0.910785	0.576072	standard
1.19599	0.0560332	standard
1.23058	0.16663	standard
1.26583	0.265032	standard
1.30586	0.267101	standard
1.34183	0.183237	standard
1.37769	0.064454	standard
1.44283	0.110845	standard
1.47884	0.268017	standard
1.51719	0.317984	standard
1.55516	0.19399	standard
1.58524	0.0574192	standard
1.59273	0.052004	standard
1.65417	0.00372612	standard
2.13128	0.417183	standard
2.16835	0.657149	standard
2.20426	0.281646	standard
0.851137	0.429044	standard
0.875538	1.00007	standard
0.899953	0.547512	standard
1.22634	0.0496475	standard
1.25023	0.16295	standard
1.27425	0.276796	standard
1.29962	0.278787	standard
1.32503	0.178303	standard
1.3495	0.0545345	standard
1.42319	0.00487812	standard
1.46472	0.098901	standard
1.48933	0.249428	standard
1.51504	0.327806	standard
1.53968	0.202435	standard
1.56168	0.056027	standard
1.56572	0.0534004	standard
1.60709	0.00335104	standard
2.14263	0.375301	standard
2.16747	0.612518	standard
2.19183	0.297711	standard
0.857443	0.452679	standard
0.875841	1.00019	standard
0.894256	0.536492	standard
1.24177	0.0477248	standard
1.25992	0.16613	standard
1.27822	0.285664	standard
1.29717	0.289754	standard
1.31608	0.178543	standard
1.33462	0.0512446	standard
1.44488	0.00417756	standard
1.47642	0.0904768	standard
1.49502	0.246609	standard
1.51411	0.337396	standard
1.5326	0.212185	standard
1.54971	0.0566374	standard
1.55228	0.0548441	standard
1.58351	0.00321703	standard
2.1485	0.356113	standard
2.16718	0.594601	standard
2.18556	0.30605	standard
0.861243	0.469113	standard
0.875982	1.00017	standard
0.890741	0.529656	standard
1.25105	0.0469606	standard
1.2657	0.168474	standard
1.28047	0.292083	standard
1.29558	0.298491	standard
1.31065	0.179712	standard
1.3255	0.0496827	standard
1.45827	0.00385492	standard
1.48361	0.0862472	standard
1.49851	0.245115	standard
1.51372	0.344074	standard
1.52859	0.219047	standard
1.54246	0.0572633	standard
1.54427	0.0560643	standard
1.56934	0.00301116	standard
2.15211	0.345888	standard
2.16704	0.58585	standard
2.18179	0.310187	standard
0.863755	0.480834	standard
0.876064	1.00071	standard
0.888385	0.523668	standard
1.2573	0.0465321	standard
1.26954	0.170119	standard
1.28187	0.29665	standard
1.29445	0.303596	standard
1.30697	0.180869	standard
1.31939	0.0491581	standard
1.46723	0.0037295	standard
1.48844	0.083662	standard
1.50087	0.244551	standard
1.51353	0.348866	standard
1.52597	0.223982	standard
1.53767	0.0584441	standard
1.53895	0.057107	standard
1.5599	0.002707	standard
2.1545	0.340165	standard
2.16695	0.580868	standard
2.17927	0.315019	standard
0.865575	0.489712	standard
0.876106	1.0	standard
0.886674	0.520607	standard
1.26171	0.0460965	standard
1.27226	0.170597	standard
1.28287	0.301913	standard
1.29362	0.308378	standard
1.30437	0.182329	standard
1.31498	0.0490903	standard
1.47372	0.00361729	standard
1.49194	0.0804723	standard
1.50258	0.243577	standard
1.5134	0.351724	standard
1.52408	0.227427	standard
1.5342	0.0595117	standard
1.53516	0.0583326	standard
1.55312	0.00240133	standard
2.15623	0.336289	standard
2.16689	0.576636	standard
2.17747	0.314641	standard
0.866277	0.491667	standard
0.876124	1.00024	standard
0.886006	0.516056	standard
1.26349	0.045535	standard
1.27335	0.170468	standard
1.28326	0.301491	standard
1.29331	0.306998	standard
1.3033	0.182985	standard
1.31324	0.0487331	standard
1.47633	0.0035814	standard
1.49334	0.0789422	standard
1.50327	0.242587	standard
1.51337	0.352355	standard
1.52336	0.229346	standard
1.53279	0.0596295	standard
1.53367	0.0583171	standard
1.5505	0.00299167	standard
2.15693	0.334912	standard
2.16688	0.574969	standard
2.17673	0.317754	standard
0.866887	0.495925	standard
0.876143	1.0011	standard
0.885423	0.516063	standard
1.26508	0.0456845	standard
1.27429	0.171298	standard
1.28359	0.303247	standard
1.29299	0.311344	standard
1.3024	0.182279	standard
1.31171	0.0489014	standard
1.47861	0.00354933	standard
1.49457	0.0791322	standard
1.50388	0.243017	standard
1.51333	0.351524	standard
1.5227	0.229598	standard
1.53162	0.0611591	standard
1.54814	0.00281212	standard
2.15755	0.332887	standard
2.16687	0.577022	standard
2.17613	0.315679	standard
0.867954	0.499803	standard
0.87617	1.00116	standard
0.884396	0.512004	standard
1.26766	0.0453069	standard
1.27587	0.171649	standard
1.28415	0.305457	standard
1.2925	0.310168	standard
1.30085	0.181769	standard
1.30914	0.0489476	standard
1.48239	0.00335689	standard
1.4966	0.0777247	standard
1.50489	0.241989	standard
1.51329	0.356077	standard
1.52161	0.232425	standard
1.52948	0.0606316	standard
1.53013	0.0594344	standard
1.54426	0.00298184	standard
2.15854	0.329608	standard
2.16685	0.575965	standard
2.17509	0.317009	standard
0.868396	0.499029	standard
0.876168	1.00141	standard
0.883959	0.509861	standard
1.26875	0.0447639	standard
1.27654	0.172488	standard
1.28437	0.307601	standard
1.2923	0.311398	standard
1.30019	0.182755	standard
1.30805	0.0487816	standard
1.48397	0.00335975	standard
1.49747	0.077443	standard
1.50529	0.239908	standard
1.5133	0.356201	standard
1.52117	0.233771	standard
1.52869	0.0614856	standard
1.54258	0.00306877	standard
2.15898	0.333228	standard
2.16685	0.574774	standard
2.17465	0.322265	standard
0.868791	0.500613	standard
0.876168	1.00162	standard
0.88357	0.508873	standard
1.26974	0.0449453	standard
1.27713	0.173546	standard
1.28457	0.306834	standard
1.2921	0.31265	standard
1.2996	0.18235	standard
1.30706	0.0490516	standard
1.48546	0.00327688	standard
1.49823	0.0777737	standard
1.50569	0.237634	standard
1.51328	0.359133	standard
1.52075	0.233513	standard
1.52789	0.0617996	standard
1.5411	0.00306313	standard
2.15938	0.333135	standard
2.16683	0.573997	standard
2.17425	0.321452	standard
0.869463	0.50523	standard
0.876172	1.00154	standard
0.882946	0.50997	standard
1.27142	0.0447354	standard
1.27817	0.173411	standard
1.28494	0.309115	standard
1.29179	0.31102	standard
1.29861	0.181471	standard
1.30537	0.0486817	standard
1.48793	0.00329242	standard
1.49956	0.0779073	standard
1.50632	0.236214	standard
1.51323	0.355532	standard
1.52004	0.2365	standard
1.5266	0.063153	standard
1.53859	0.00291439	standard
2.16004	0.327922	standard
2.16682	0.57644	standard
2.17356	0.318211	standard
0.87053	0.505978	standard
0.876204	1.0	standard
0.881922	0.507537	standard
1.27405	0.0446928	standard
1.27976	0.174994	standard
1.28549	0.31043	standard
1.29128	0.311806	standard
1.29705	0.180827	standard
1.3028	0.0484255	standard
1.49179	0.00323929	standard
1.50165	0.0726296	standard
1.50739	0.233784	standard
1.5132	0.35432	standard
1.51899	0.238175	standard
1.52445	0.0621759	standard
1.53466	0.00307036	standard
2.16107	0.328453	standard
2.1668	0.573199	standard
2.17252	0.320542	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks

Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Valeric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help