Glutaric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01386
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
	pKa	4.32@18C
	pKa	5.42@25C
	Note 1	None

Sample description:

Compound	Type	Concentration
Glutaric 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

	10	11	12	13	14	15
10	1.784	-12.0	7.739	7.739	7.739	7.739
11	0	1.773	7.739	7.739	7.739	7.739
12	0	0	2.173	-12.4	0	0
13	0	0	0	2.173	0	0
14	0	0	0	0	2.167	-12.825
15	0	0	0	0	0	2.18

Spectra

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

PPM	Amplitude	Peak Type
1.72146	0.00327006	standard
1.73727	0.0113453	standard
1.74546	0.0463617	standard
1.74877	0.0496851	standard
1.75271	0.0304961	standard
1.76143	0.185484	standard
1.76384	0.188991	standard
1.77737	0.316061	standard
1.77873	0.315353	standard
1.79353	0.258521	standard
1.80333	0.0332794	standard
1.8089	0.0867882	standard
1.81826	0.0146054	standard
1.83348	0.00456667	standard
2.13134	0.0158589	standard
2.14674	0.0420416	standard
2.15779	0.568926	standard
2.17311	1.00029	standard
2.18861	0.452417	standard
2.2007	0.0377862	standard
2.21655	0.0136014	standard
1.2853	0.0116061	standard
1.40521	0.0210241	standard
1.50951	0.058099	standard
1.60666	0.0897891	standard
1.77491	0.265576	standard
1.91706	0.463438	standard
2.05875	0.865317	standard
2.17195	1.0	standard
2.31654	0.176415	standard
2.39767	0.0811691	standard
2.44241	0.0644301	standard
2.55558	0.0253181	standard
1.46383	0.0168071	standard
1.53237	0.0336363	standard
1.61372	0.0997044	standard
1.65689	0.095934	standard
1.71838	0.147615	standard
1.7753	0.245941	standard
1.87226	0.319188	standard
1.88789	0.331977	standard
1.94507	0.167316	standard
1.97503	0.206318	standard
2.06464	0.620075	standard
2.08186	0.700139	standard
2.17488	1.0	standard
2.23378	0.176215	standard
2.28655	0.188543	standard
2.39361	0.0451274	standard
1.54998	0.022329	standard
1.5902	0.0310862	standard
1.61455	0.034663	standard
1.65999	0.120276	standard
1.68595	0.1327	standard
1.7458	0.179232	standard
1.77676	0.286455	standard
1.85651	0.297448	standard
1.86549	0.305947	standard
1.91951	0.131046	standard
1.94598	0.154808	standard
2.09719	0.666423	standard
2.17498	1.0	standard
2.26191	0.239729	standard
2.32137	0.0703851	standard
1.57792	0.0245121	standard
1.61037	0.031908	standard
1.6389	0.0382655	standard
1.67504	0.129839	standard
1.69552	0.128875	standard
1.75437	0.197117	standard
1.77615	0.275172	standard
1.85663	0.298407	standard
1.90915	0.120471	standard
1.9326	0.138413	standard
2.10321	0.65153	standard
2.1749	1.00001	standard
2.22084	0.167365	standard
2.25379	0.254249	standard
2.29875	0.083323	standard
1.59994	0.0263522	standard
1.6268	0.0328196	standard
1.65759	0.042189	standard
1.68678	0.137814	standard
1.70288	0.130359	standard
1.77561	0.277712	standard
1.84902	0.293347	standard
1.90002	0.112369	standard
1.9205	0.125905	standard
2.10851	0.639762	standard
2.17486	1.0	standard
2.24676	0.26942	standard
1.69461	0.0357072	standard
1.7018	0.0382345	standard
1.73638	0.174064	standard
1.77628	0.325867	standard
1.81499	0.277903	standard
1.84948	0.0830026	standard
1.85316	0.0834346	standard
2.137	0.582054	standard
2.17447	1.00001	standard
2.21243	0.354623	standard
1.7237	0.0394102	standard
1.72756	0.041054	standard
1.75115	0.185624	standard
1.77744	0.335817	standard
1.80318	0.276512	standard
1.82828	0.0900685	standard
2.14841	0.571108	standard
2.17385	1.0	standard
2.19939	0.395367	standard
1.73747	0.0427024	standard
1.7408	0.0446823	standard
1.75814	0.187905	standard
1.77776	0.33854	standard
1.7971	0.28115	standard
1.80875	0.024648	standard
1.81623	0.0941259	standard
1.82703	0.0111612	standard
1.84623	0.00361016	standard
2.1219	0.0105931	standard
2.15429	0.576618	standard
2.17341	1.00024	standard
2.19263	0.426714	standard
2.2063	0.030569	standard
2.22668	0.00964365	standard
1.72146	0.00326905	standard
1.7373	0.0113328	standard
1.74545	0.0460367	standard
1.74889	0.0495396	standard
1.75264	0.0307387	standard
1.76142	0.184921	standard
1.76388	0.188414	standard
1.77737	0.316043	standard
1.77873	0.315324	standard
1.79353	0.258588	standard
1.80331	0.0333272	standard
1.8089	0.0867723	standard
1.81824	0.0146637	standard
1.83348	0.00456667	standard
2.13136	0.0158605	standard
2.14673	0.0420214	standard
2.1578	0.568201	standard
2.17311	1.00029	standard
2.18858	0.451499	standard
2.20069	0.0378037	standard
2.21652	0.0136163	standard
1.73065	0.00433815	standard
1.74381	0.0154929	standard
1.75073	0.049741	standard
1.75435	0.0564268	standard
1.76376	0.191177	standard
1.76692	0.197717	standard
1.77686	0.307703	standard
1.77957	0.308446	standard
1.78998	0.234726	standard
1.7922	0.233356	standard
1.79992	0.044186	standard
1.80311	0.0760119	standard
1.80474	0.0731372	standard
1.81224	0.0193276	standard
1.82498	0.00582419	standard
2.13764	0.0214155	standard
2.15043	0.0515044	standard
2.16021	0.559175	standard
2.17302	1.00054	standard
2.1859	0.475419	standard
2.19672	0.0472538	standard
2.20988	0.0187259	standard
1.73718	0.00556179	standard
1.74839	0.02055	standard
1.75436	0.0525087	standard
1.75839	0.0674019	standard
1.76552	0.1992	standard
1.76907	0.21313	standard
1.77667	0.312921	standard
1.77996	0.313743	standard
1.78784	0.233599	standard
1.79085	0.225349	standard
1.79887	0.0776453	standard
1.8017	0.0678618	standard
1.80798	0.0245219	standard
1.81894	0.0071869	standard
2.14214	0.0274723	standard
2.15308	0.062581	standard
2.16197	0.552819	standard
2.17301	1.00072	standard
2.18402	0.492496	standard
2.18657	0.266588	standard
2.19395	0.0575424	standard
2.20518	0.0245743	standard
1.73975	0.00622769	standard
1.75021	0.0231164	standard
1.75573	0.0537428	standard
1.76003	0.0774649	standard
1.76619	0.20373	standard
1.76997	0.222107	standard
1.7766	0.318887	standard
1.78013	0.319223	standard
1.78701	0.236319	standard
1.79028	0.225777	standard
1.79729	0.0830477	standard
1.80045	0.0676787	standard
1.8063	0.0269377	standard
1.81646	0.00794183	standard
2.14393	0.029793	standard
2.15415	0.0677582	standard
2.1627	0.55249	standard
2.16519	0.327593	standard
2.17302	1.00101	standard
2.17563	0.549253	standard
2.18327	0.504378	standard
2.18608	0.259391	standard
2.19283	0.0629868	standard
2.2033	0.0275927	standard
1.74203	0.0068716	standard
1.75177	0.0254854	standard
1.75702	0.0547776	standard
1.76131	0.0877488	standard
1.76678	0.205332	standard
1.7707	0.231622	standard
1.77654	0.321623	standard
1.78026	0.321455	standard
1.78624	0.241682	standard
1.78978	0.226109	standard
1.79581	0.0938303	standard
1.79938	0.0669774	standard
1.8048	0.0291211	standard
1.81438	0.0086277	standard
2.14549	0.0326398	standard
2.15508	0.0732245	standard
2.16333	0.55257	standard
2.16606	0.315651	standard
2.17301	1.00139	standard
2.17581	0.53285	standard
2.18263	0.516288	standard
2.18556	0.254313	standard
2.19187	0.0682783	standard
2.20171	0.0304372	standard
1.74569	0.00808848	standard
1.75441	0.0306056	standard
1.75909	0.0560119	standard
1.76328	0.0967715	standard
1.76773	0.207559	standard
1.77194	0.245465	standard
1.77637	0.324457	standard
1.78048	0.327086	standard
1.78507	0.24976	standard
1.789	0.223625	standard
1.79372	0.110289	standard
1.79751	0.0658926	standard
1.8023	0.0337183	standard
1.81082	0.00992646	standard
2.14806	0.0379367	standard
2.15659	0.0831826	standard
2.16249	0.306765	standard
2.16445	0.552931	standard
2.16748	0.313108	standard
2.17097	0.577946	standard
2.173	1.00093	standard
2.17609	0.509158	standard
2.17941	0.327833	standard
2.18158	0.528313	standard
2.18469	0.246078	standard
2.19034	0.0791265	standard
2.19904	0.0356346	standard
1.74727	0.00959711	standard
1.75549	0.033303	standard
1.75988	0.0564879	standard
1.76417	0.0961904	standard
1.76812	0.212574	standard
1.77247	0.247307	standard
1.77633	0.32552	standard
1.78059	0.332624	standard
1.78456	0.246004	standard
1.78866	0.220958	standard
1.79288	0.107771	standard
1.79672	0.0656272	standard
1.80129	0.0356553	standard
1.80933	0.0105694	standard
2.14907	0.040547	standard
2.15719	0.0870744	standard
2.16271	0.290459	standard
2.16485	0.553866	standard
2.16805	0.320531	standard
2.17079	0.561765	standard
2.173	1.00136	standard
2.17617	0.506252	standard
2.17873	0.33305	standard
2.18114	0.533167	standard
2.18442	0.242012	standard
2.18968	0.0836814	standard
2.19793	0.0390592	standard
1.74866	0.00987522	standard
1.75646	0.0357525	standard
1.76067	0.0570005	standard
1.76517	0.09198	standard
1.76844	0.214231	standard
1.77298	0.244768	standard
1.77624	0.324042	standard
1.78068	0.336398	standard
1.78405	0.243181	standard
1.78837	0.220818	standard
1.79203	0.0993991	standard
1.79603	0.065401	standard
1.80035	0.0382498	standard
1.80805	0.0113062	standard
2.15006	0.0424468	standard
2.15777	0.0919141	standard
2.16296	0.279066	standard
2.16525	0.559465	standard
2.16863	0.339702	standard
2.17059	0.552124	standard
2.17301	1.00185	standard
2.17629	0.510344	standard
2.17814	0.351145	standard
2.18071	0.532943	standard
2.18403	0.241367	standard
2.18911	0.0880339	standard
2.19694	0.0414933	standard
1.75104	0.0109791	standard
1.75814	0.0399648	standard
1.76196	0.0570012	standard
1.76531	0.0776791	standard
1.76701	0.0921177	standard
1.76903	0.214224	standard
1.77393	0.248299	standard
1.77611	0.326135	standard
1.7809	0.33727	standard
1.78318	0.246655	standard
1.78787	0.219078	standard
1.79028	0.0892288	standard
1.79168	0.0815247	standard
1.79485	0.0644078	standard
1.79877	0.0423547	standard
1.80577	0.0115773	standard
2.15175	0.0461332	standard
2.15876	0.0998622	standard
2.16341	0.258291	standard
2.16595	0.555652	standard
2.17029	0.572952	standard
2.17298	1.00022	standard
2.17659	0.55741	standard
2.18	0.524404	standard
2.18355	0.232681	standard
2.18813	0.0970344	standard
2.19518	0.0466826	standard
1.75471	0.012953	standard
1.76068	0.0477304	standard
1.76394	0.059371	standard
1.76665	0.0820181	standard
1.76984	0.23451	standard
1.77265	0.0843842	standard
1.77569	0.421395	standard
1.77865	0.0765988	standard
1.78134	0.403906	standard
1.78447	0.0845422	standard
1.78715	0.22809	standard
1.79038	0.0831335	standard
1.79307	0.0599869	standard
1.79632	0.049297	standard
1.8023	0.013417	standard
2.15423	0.0539985	standard
2.16014	0.112871	standard
2.16407	0.231356	standard
2.16696	0.532851	standard
2.17009	0.535801	standard
2.17296	1.00003	standard
2.17672	0.528125	standard
2.17885	0.533387	standard
2.18277	0.220386	standard
2.18664	0.111628	standard
2.1926	0.054355	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:

Glutaric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

Help