3-Methyladipic-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01422
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m1/s1
	Note 1	lr H-C HSQC for connectivity

Sample description:

Compound	Type	Concentration
3-methyladipic 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

	12	13	14	21	15	16	17	18	19	20
12	0.894	-12.5	-12.5	6.626	0	0	0	0	0	0
13	0	0.894	-12.5	6.626	0	0	0	0	0	0
14	0	0	0.894	6.626	0	0	0	0	0	0
21	0	0	0	1.805	7.631	6.228	0	0	9.165	5.794
15	0	0	0	0	1.44	-13.374	10.295	5.67	0	0
16	0	0	0	0	0	1.559	6.185	10.077	0	0
17	0	0	0	0	0	0	2.171	-20.924	0	0
18	0	0	0	0	0	0	0	2.207	0	0
19	0	0	0	0	0	0	0	0	1.929	-13.517
20	0	0	0	0	0	0	0	0	0	2.235

Spectra

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

PPM	Amplitude	Peak Type
0.886936	1.00017	standard
0.900188	1.00017	standard
1.40163	0.0273097	standard
1.41648	0.0455871	standard
1.42043	0.0378652	standard
1.4289	0.0670225	standard
1.43395	0.0526202	standard
1.44305	0.0794712	standard
1.44706	0.071847	standard
1.45715	0.0608439	standard
1.46089	0.0766048	standard
1.47553	0.046009	standard
1.52445	0.0417188	standard
1.53758	0.0750872	standard
1.54299	0.0540244	standard
1.55083	0.0791829	standard
1.55602	0.0839511	standard
1.56412	0.0603817	standard
1.56944	0.0757501	standard
1.57693	0.0371498	standard
1.58295	0.054658	standard
1.59591	0.0304832	standard
1.75674	0.00571052	standard
1.76937	0.0233104	standard
1.77481	0.0125126	standard
1.78209	0.0490648	standard
1.78692	0.0363113	standard
1.79685	0.0670461	standard
1.79957	0.0662486	standard
1.81235	0.0736134	standard
1.82171	0.0403996	standard
1.827	0.054942	standard
1.83337	0.0155222	standard
1.83973	0.0258695	standard
1.85237	0.00648694	standard
1.88731	0.003825	standard
1.90637	0.138738	standard
1.92469	0.124314	standard
1.93326	0.164492	standard
1.95151	0.144347	standard
1.97435	0.00136912	standard
2.12457	0.0173515	standard
2.13799	0.0227796	standard
2.14306	0.0148088	standard
2.15712	0.0217768	standard
2.16643	0.122033	standard
2.17979	0.239508	standard
2.18487	0.150851	standard
2.19317	0.147783	standard
2.19872	0.228808	standard
2.21185	0.134284	standard
2.21665	0.182279	standard
2.22811	0.167386	standard
2.23474	0.0326067	standard
2.24356	0.147687	standard
2.25493	0.145479	standard
0.810759	0.996434	standard
0.976369	1.0	standard
1.1026	0.0460401	standard
1.28996	0.0925951	standard
1.32587	0.0873001	standard
1.37258	0.0975391	standard
1.4493	0.175242	standard
1.48521	0.167126	standard
1.53674	0.192936	standard
1.70158	0.285945	standard
1.89053	0.184121	standard
2.04068	0.513091	standard
2.20699	0.320801	standard
2.38637	0.139373	standard
2.62749	0.0174661	standard
0.838361	0.999471	standard
0.948763	1.00001	standard
1.17074	0.0124871	standard
1.25455	0.0292051	standard
1.38131	0.0788591	standard
1.41999	0.0928882	standard
1.46135	0.139189	standard
1.5293	0.164152	standard
1.60775	0.156955	standard
1.65903	0.154666	standard
1.7234	0.120244	standard
1.78024	0.141498	standard
1.8216	0.139126	standard
1.95742	0.193463	standard
2.07957	0.537512	standard
2.20685	0.431705	standard
2.32547	0.194103	standard
2.49279	0.0259341	standard
2.68888	0.00293713	standard
0.852161	0.999872	standard
0.934963	1.00002	standard
1.1509	0.00696113	standard
1.26199	0.0117221	standard
1.31519	0.032309	standard
1.37962	0.0599461	standard
1.40845	0.089463	standard
1.47589	0.128276	standard
1.52807	0.152581	standard
1.57341	0.121624	standard
1.62114	0.113893	standard
1.75986	0.09929	standard
1.79556	0.140419	standard
1.83941	0.14192	standard
1.95811	0.190405	standard
2.05875	0.194572	standard
2.10029	0.397962	standard
2.20103	0.462574	standard
2.30335	0.234021	standard
2.42366	0.0262961	standard
2.56123	0.00285113	standard
0.856761	0.999899	standard
0.930363	1.0	standard
1.1876	0.00618213	standard
1.21656	0.00496813	standard
1.28212	0.0134891	standard
1.3338	0.0357912	standard
1.36455	0.0335231	standard
1.41697	0.097891	standard
1.48122	0.120067	standard
1.50301	0.133319	standard
1.53869	0.128833	standard
1.57071	0.099798	standard
1.59726	0.10528	standard
1.61328	0.100401	standard
1.66518	0.0465521	standard
1.69375	0.0526551	standard
1.7733	0.0918341	standard
1.80791	0.118168	standard
1.84224	0.144839	standard
1.95356	0.194583	standard
2.0453	0.165128	standard
2.10895	0.381164	standard
2.19951	0.457846	standard
2.29037	0.234815	standard
2.3339	0.0540161	standard
2.40194	0.0231111	standard
2.51947	0.00297113	standard
0.860441	0.999928	standard
0.926683	1.0	standard
1.16846	0.00301113	standard
1.21636	0.00629113	standard
1.26348	0.00605113	standard
1.2979	0.0147791	standard
1.34779	0.0385496	standard
1.37133	0.034096	standard
1.42452	0.103921	standard
1.46621	0.0820062	standard
1.48751	0.122647	standard
1.50418	0.152014	standard
1.53917	0.115908	standard
1.56525	0.099294	standard
1.58546	0.101221	standard
1.61828	0.0835403	standard
1.70064	0.049038	standard
1.74919	0.0661855	standard
1.82162	0.111894	standard
1.84275	0.14807	standard
1.87342	0.092963	standard
1.90715	0.065278	standard
1.91305	0.0648821	standard
1.95073	0.190524	standard
2.03505	0.154135	standard
2.11599	0.37013	standard
2.1978	0.448134	standard
2.21195	0.348795	standard
2.27899	0.22288	standard
2.32259	0.0569522	standard
2.38399	0.0204952	standard
2.48644	0.00318113	standard
0.877002	0.999992	standard
0.910122	1.0	standard
1.2852	0.00107113	standard
1.33747	0.013942	standard
1.37515	0.0357269	standard
1.40448	0.0518251	standard
1.41295	0.0447152	standard
1.41573	0.0448195	standard
1.4422	0.117977	standard
1.4815	0.146472	standard
1.50823	0.070916	standard
1.52098	0.123143	standard
1.54506	0.0881195	standard
1.55024	0.0843864	standard
1.58677	0.076731	standard
1.61106	0.0256741	standard
1.61885	0.0322806	standard
1.65305	0.0232374	standard
1.68433	0.0070555	standard
1.71591	0.0215901	standard
1.72876	0.0131605	standard
1.74735	0.042441	standard
1.77876	0.0582827	standard
1.79062	0.0603252	standard
1.80655	0.0560674	standard
1.82125	0.072894	standard
1.84017	0.0475432	standard
1.85833	0.0696992	standard
1.87484	0.129197	standard
1.92005	0.076658	standard
1.93988	0.180736	standard
1.98464	0.147595	standard
2.00628	0.00616913	standard
2.04358	0.00753537	standard
2.07867	0.0122583	standard
2.15044	0.247756	standard
2.19193	0.495911	standard
2.221	0.253051	standard
2.23291	0.185463	standard
2.25841	0.141169	standard
2.28484	0.110153	standard
2.33819	0.00773208	standard
2.36306	0.00254913	standard
0.882522	1.00015	standard
0.904602	1.00015	standard
1.37394	0.0206566	standard
1.39834	0.0452727	standard
1.40285	0.0334782	standard
1.41885	0.0564931	standard
1.42787	0.0541742	standard
1.44331	0.103011	standard
1.47188	0.107509	standard
1.49714	0.061348	standard
1.50256	0.0541793	standard
1.5268	0.0717635	standard
1.53223	0.062402	standard
1.54753	0.0836886	standard
1.553	0.081699	standard
1.57041	0.047909	standard
1.57695	0.0780311	standard
1.59103	0.0315722	standard
1.59914	0.0421779	standard
1.62122	0.0265746	standard
1.65239	0.00145913	standard
1.72452	0.00585745	standard
1.74552	0.0223086	standard
1.75441	0.012535	standard
1.76664	0.0459104	standard
1.78825	0.0627905	standard
1.79544	0.0632033	standard
1.8167	0.0731341	standard
1.83129	0.0417743	standard
1.84025	0.0557671	standard
1.85018	0.0204302	standard
1.86128	0.0301182	standard
1.89199	0.135767	standard
1.92234	0.10477	standard
1.93621	0.173583	standard
1.96647	0.146211	standard
2.00668	0.00167712	standard
2.08893	0.0099986	standard
2.1121	0.0156311	standard
2.14286	0.0164911	standard
2.15869	0.15586	standard
2.1668	0.161838	standard
2.18235	0.177621	standard
2.18879	0.236962	standard
2.19032	0.237752	standard
2.197	0.189964	standard
2.20573	0.225411	standard
2.21155	0.181998	standard
2.22359	0.237365	standard
2.24985	0.140013	standard
2.26835	0.138859	standard
2.29023	0.0111515	standard
0.885282	1.00066	standard
0.901842	1.00066	standard
1.39142	0.025124	standard
1.40963	0.046099	standard
1.41428	0.0360122	standard
1.4254	0.0617901	standard
1.43209	0.0541936	standard
1.44317	0.0899251	standard
1.44717	0.0737898	standard
1.46163	0.0677199	standard
1.46536	0.08938	standard
1.48374	0.0484642	standard
1.51625	0.0421073	standard
1.53315	0.0728636	standard
1.53889	0.0568696	standard
1.54944	0.0808421	standard
1.55509	0.0824462	standard
1.56605	0.054432	standard
1.5722	0.0771262	standard
1.58207	0.0348883	standard
1.58903	0.0493471	standard
1.60533	0.0289885	standard
1.74466	0.00575136	standard
1.76043	0.0229495	standard
1.7672	0.012556	standard
1.7763	0.0479038	standard
1.79486	0.065307	standard
1.79803	0.0652661	standard
1.81402	0.0735481	standard
1.82552	0.040645	standard
1.83218	0.0551677	standard
1.83982	0.0168452	standard
1.84808	0.0262033	standard
1.86388	0.00722344	standard
1.87702	0.00493225	standard
1.90093	0.138005	standard
1.92377	0.118082	standard
1.93436	0.168143	standard
1.95714	0.145209	standard
1.98635	0.00143913	standard
2.11134	0.0136408	standard
2.12848	0.0192425	standard
2.13374	0.0112338	standard
2.15188	0.0185631	standard
2.16367	0.133469	standard
2.1748	0.149668	standard
2.18075	0.155178	standard
2.18626	0.166939	standard
2.19204	0.166627	standard
2.198	0.154064	standard
2.20387	0.151355	standard
2.21285	0.236909	standard
2.22663	0.185047	standard
2.24586	0.148692	standard
2.26004	0.135877	standard
0.886938	1.00021	standard
0.900186	1.00021	standard
1.40166	0.0273121	standard
1.41648	0.0455851	standard
1.42043	0.0378642	standard
1.4289	0.0670157	standard
1.43395	0.0526141	standard
1.44305	0.0794591	standard
1.44706	0.071842	standard
1.45712	0.0606868	standard
1.46089	0.0765201	standard
1.47553	0.046006	standard
1.52445	0.0417128	standard
1.53759	0.0754161	standard
1.54299	0.0540159	standard
1.55086	0.0792189	standard
1.55602	0.0839982	standard
1.56412	0.0603837	standard
1.56944	0.0757462	standard
1.57693	0.0371499	standard
1.58295	0.0546613	standard
1.59589	0.0305064	standard
1.75674	0.0057108	standard
1.76937	0.0233142	standard
1.77481	0.0125094	standard
1.78208	0.0490626	standard
1.78693	0.036305	standard
1.79687	0.0670902	standard
1.79956	0.0661821	standard
1.81233	0.073451	standard
1.82172	0.0405033	standard
1.827	0.0548873	standard
1.83336	0.0155171	standard
1.83971	0.0258406	standard
1.85234	0.00648933	standard
1.88733	0.00382225	standard
1.90639	0.138542	standard
1.9247	0.124374	standard
1.93326	0.164493	standard
1.95151	0.144353	standard
1.97435	0.00136912	standard
2.12457	0.0173575	standard
2.13799	0.0227651	standard
2.14311	0.014791	standard
2.15712	0.0217798	standard
2.16643	0.122023	standard
2.17979	0.239488	standard
2.18487	0.150831	standard
2.19317	0.147842	standard
2.1987	0.228953	standard
2.21181	0.133943	standard
2.21665	0.1821	standard
2.22811	0.167376	standard
2.23474	0.0325996	standard
2.24356	0.147692	standard
2.25492	0.145543	standard
0.888042	1.00076	standard
0.899082	1.00076	standard
1.40835	0.0288382	standard
1.41939	0.0426059	standard
1.42082	0.0449892	standard
1.42433	0.0389851	standard
1.43105	0.0706041	standard
1.43515	0.0520736	standard
1.43682	0.0514577	standard
1.44305	0.0723184	standard
1.44668	0.0734742	standard
1.45424	0.0574186	standard
1.45756	0.0684795	standard
1.46993	0.0445414	standard
1.53005	0.0413305	standard
1.54085	0.078413	standard
1.54575	0.0528947	standard
1.55192	0.0776191	standard
1.55652	0.085508	standard
1.56301	0.0650428	standard
1.56765	0.0745183	standard
1.57364	0.0388167	standard
1.57894	0.058152	standard
1.58964	0.0315267	standard
1.7648	0.00574443	standard
1.77532	0.0237095	standard
1.77996	0.012709	standard
1.7859	0.0500439	standard
1.7901	0.036455	standard
1.79823	0.0684003	standard
1.80062	0.0669262	standard
1.80902	0.0676666	standard
1.81126	0.0740046	standard
1.81911	0.0401696	standard
1.82344	0.0548965	standard
1.82897	0.0146682	standard
1.83405	0.025684	standard
1.84458	0.00626047	standard
1.89426	0.00338205	standard
1.9101	0.139071	standard
1.92535	0.12862	standard
1.93251	0.161777	standard
1.94774	0.143759	standard
1.96656	0.001344	standard
2.1332	0.0206235	standard
2.14423	0.0259873	standard
2.14896	0.0181911	standard
2.16034	0.0248125	standard
2.16806	0.114509	standard
2.17923	0.130475	standard
2.18356	0.225831	standard
2.19465	0.20488	standard
2.19915	0.126907	standard
2.20987	0.11218	standard
2.21961	0.175752	standard
2.22919	0.179078	standard
2.23386	0.0458854	standard
2.24212	0.148418	standard
2.25161	0.140037	standard
0.88883	1.00076	standard
0.898294	1.00076	standard
1.41311	0.0301723	standard
1.42224	0.0419806	standard
1.42385	0.0449421	standard
1.42696	0.040324	standard
1.43247	0.073028	standard
1.43604	0.0515449	standard
1.43777	0.0520912	standard
1.44153	0.0654557	standard
1.44291	0.068361	standard
1.44617	0.0756061	standard
1.45216	0.0550558	standard
1.45519	0.0630944	standard
1.45651	0.0614014	standard
1.46586	0.0430047	standard
1.53407	0.0409986	standard
1.54327	0.0797868	standard
1.5477	0.05176	standard
1.55276	0.0758863	standard
1.55689	0.0867024	standard
1.56225	0.0675874	standard
1.56637	0.0726021	standard
1.57138	0.0399386	standard
1.57609	0.0607886	standard
1.58518	0.0319318	standard
1.77055	0.00576143	standard
1.77959	0.023924	standard
1.78357	0.0129332	standard
1.78869	0.0506144	standard
1.79225	0.037145	standard
1.79922	0.0694395	standard
1.80118	0.0670808	standard
1.80848	0.0684082	standard
1.8103	0.0732086	standard
1.81715	0.0402083	standard
1.82093	0.054397	standard
1.82568	0.0143554	standard
1.83	0.0254552	standard
1.83902	0.00613049	standard
1.89919	0.0030982	standard
1.91273	0.139108	standard
1.92584	0.131283	standard
1.93199	0.159316	standard
1.94506	0.142929	standard
1.96105	0.00133725	standard
2.13925	0.0239305	standard
2.14859	0.0286366	standard
2.153	0.0218043	standard
2.1626	0.0279334	standard
2.1691	0.109098	standard
2.17846	0.113823	standard
2.18294	0.133284	standard
2.18589	0.129451	standard
2.19251	0.132562	standard
2.195	0.13842	standard
2.19982	0.110836	standard
2.20872	0.106711	standard
2.21598	0.0371324	standard
2.22178	0.16479	standard
2.22995	0.186026	standard
2.24099	0.148189	standard
2.24923	0.140624	standard
0.889146	1.00225	standard
0.897978	1.00225	standard
1.41499	0.0307224	standard
1.42347	0.0425778	standard
1.42499	0.045389	standard
1.42799	0.0404293	standard
1.43304	0.0746221	standard
1.43635	0.0514269	standard
1.4381	0.0519993	standard
1.4414	0.0645163	standard
1.44283	0.0672941	standard
1.44596	0.0767809	standard
1.45135	0.0545361	standard
1.45421	0.0613729	standard
1.45558	0.0594007	standard
1.46422	0.0422882	standard
1.5357	0.0408994	standard
1.54424	0.0793819	standard
1.54848	0.0515518	standard
1.55307	0.07484	standard
1.55702	0.0868843	standard
1.56199	0.0687786	standard
1.56587	0.0721587	standard
1.57048	0.0400495	standard
1.57495	0.0621006	standard
1.58339	0.0323529	standard
1.77286	0.00579618	standard
1.78129	0.0242029	standard
1.78496	0.0130383	standard
1.78978	0.0511928	standard
1.79312	0.0377601	standard
1.79964	0.0696063	standard
1.80152	0.0678184	standard
1.80825	0.0687131	standard
1.81003	0.0737427	standard
1.81642	0.0403245	standard
1.81988	0.0549572	standard
1.82445	0.0142109	standard
1.82838	0.0256422	standard
1.83682	0.00610317	standard
1.90118	0.0030052	standard
1.9138	0.139822	standard
1.92604	0.13271	standard
1.93177	0.158614	standard
1.94397	0.14271	standard
1.95877	0.00134012	standard
2.14163	0.0253285	standard
2.15027	0.0302475	standard
2.15449	0.0237353	standard
2.16339	0.0294395	standard
2.1695	0.105574	standard
2.17825	0.109697	standard
2.18239	0.123011	standard
2.18716	0.120632	standard
2.19121	0.121007	standard
2.19547	0.123544	standard
2.20002	0.107547	standard
2.20827	0.104593	standard
2.21503	0.0346266	standard
2.22272	0.176146	standard
2.23027	0.167512	standard
2.23632	0.0424992	standard
2.24061	0.14544	standard
2.24834	0.141688	standard
0.889422	1.00075	standard
0.897702	1.00075	standard
1.41658	0.0313364	standard
1.42448	0.0426616	standard
1.426	0.0456309	standard
1.42884	0.0411264	standard
1.43355	0.0763977	standard
1.43664	0.0522179	standard
1.43832	0.0529588	standard
1.44123	0.0634168	standard
1.44276	0.0659141	standard
1.44572	0.0780569	standard
1.45065	0.0541083	standard
1.45338	0.0597341	standard
1.45484	0.0573142	standard
1.46278	0.0423209	standard
1.53709	0.0409312	standard
1.5451	0.0799948	standard
1.54918	0.0510215	standard
1.55343	0.0734891	standard
1.55715	0.0861875	standard
1.56177	0.0695523	standard
1.56541	0.0705101	standard
1.56969	0.0405481	standard
1.57392	0.0625915	standard
1.58191	0.0325189	standard
1.77495	0.00579363	standard
1.78284	0.0239465	standard
1.78628	0.0130643	standard
1.79078	0.0507691	standard
1.79389	0.0377183	standard
1.80001	0.0693829	standard
1.80173	0.068019	standard
1.80807	0.0680207	standard
1.80973	0.0738811	standard
1.81567	0.0398885	standard
1.819	0.0547261	standard
1.8232	0.0140954	standard
1.82694	0.0254933	standard
1.83483	0.0060666	standard
1.90295	0.00291445	standard
1.91476	0.139495	standard
1.92621	0.133567	standard
1.93162	0.157403	standard
1.94305	0.142348	standard
1.95684	0.00134	standard
2.14366	0.0270513	standard
2.15176	0.0318282	standard
2.15584	0.0256787	standard
2.16407	0.0310229	standard
2.16979	0.102418	standard
2.17795	0.106962	standard
2.18198	0.115737	standard
2.18827	0.12953	standard
2.19011	0.130218	standard
2.19588	0.116075	standard
2.20032	0.104501	standard
2.20798	0.10246	standard
2.21427	0.0340452	standard
2.22343	0.170117	standard
2.22613	0.0627811	standard
2.23059	0.163217	standard
2.23396	0.0474105	standard
2.24029	0.144304	standard
2.24745	0.141759	standard
0.889882	1.00015	standard
0.897242	1.00015	standard
1.41936	0.0318635	standard
1.42618	0.0420141	standard
1.42772	0.0450549	standard
1.43034	0.0415749	standard
1.43432	0.0763542	standard
1.43712	0.0517623	standard
1.43877	0.0534057	standard
1.44106	0.0622099	standard
1.44259	0.0637414	standard
1.44528	0.0788098	standard
1.44944	0.0529571	standard
1.45196	0.0575515	standard
1.4534	0.0550362	standard
1.4604	0.0415799	standard
1.53947	0.0407212	standard
1.54657	0.0811568	standard
1.55028	0.0508742	standard
1.55394	0.0736051	standard
1.55735	0.0876047	standard
1.56139	0.0724499	standard
1.56471	0.0705503	standard
1.5684	0.0419802	standard
1.57226	0.0642953	standard
1.57933	0.032926	standard
1.77826	0.00576573	standard
1.78529	0.0242813	standard
1.78845	0.012935	standard
1.79238	0.0515415	standard
1.79517	0.0367943	standard
1.80054	0.0704699	standard
1.80207	0.0668791	standard
1.80773	0.0686367	standard
1.80917	0.073105	standard
1.81457	0.0400293	standard
1.81746	0.0536832	standard
1.82126	0.01404	standard
1.8245	0.0251062	standard
1.83151	0.00601178	standard
1.9058	0.00276804	standard
1.91628	0.139265	standard
1.9265	0.134737	standard
1.93127	0.155695	standard
1.94147	0.141793	standard
1.95362	0.00134625	standard
2.14708	0.0296586	standard
2.15423	0.0340801	standard
2.15797	0.0287388	standard
2.16526	0.0334679	standard
2.17029	0.0991762	standard
2.17745	0.102519	standard
2.18119	0.109073	standard
2.18868	0.136284	standard
2.18958	0.135973	standard
2.19668	0.108842	standard
2.20073	0.102293	standard
2.20748	0.100864	standard
2.21312	0.0353704	standard
2.21996	0.0367046	standard
2.22458	0.178405	standard
2.23104	0.181396	standard
2.23972	0.143607	standard
2.24606	0.141424	standard
0.890076	1.00035	standard
0.897048	1.00035	standard
1.42045	0.0321225	standard
1.42693	0.0421439	standard
1.42841	0.0449268	standard
1.43094	0.0418049	standard
1.43467	0.0771103	standard
1.43737	0.0520337	standard
1.43892	0.0537689	standard
1.44103	0.0620639	standard
1.44249	0.063315	standard
1.44507	0.0790485	standard
1.44899	0.0524559	standard
1.45141	0.0567243	standard
1.45283	0.0543005	standard
1.45931	0.041424	standard
1.54054	0.0405225	standard
1.54719	0.0810023	standard
1.55078	0.050794	standard
1.55414	0.0723183	standard
1.55745	0.0870225	standard
1.56124	0.0720812	standard
1.5644	0.0697368	standard
1.5679	0.0422405	standard
1.57159	0.0650854	standard
1.57824	0.0331841	standard
1.77971	0.00577917	standard
1.78637	0.0240897	standard
1.78926	0.0129295	standard
1.79307	0.0510891	standard
1.79566	0.037315	standard
1.8008	0.0701741	standard
1.80224	0.0671837	standard
1.80759	0.0687678	standard
1.80898	0.0728416	standard
1.81407	0.0401246	standard
1.81681	0.0538569	standard
1.82042	0.0140048	standard
1.8235	0.0251757	standard
1.83016	0.00599135	standard
1.90706	0.00271817	standard
1.91697	0.139444	standard
1.9266	0.135333	standard
1.93115	0.155552	standard
1.94077	0.141875	standard
1.95219	0.00135604	standard
2.14847	0.0309316	standard
2.15522	0.0351896	standard
2.15887	0.0301669	standard
2.16575	0.0347359	standard
2.17049	0.0979261	standard
2.17725	0.100793	standard
2.18089	0.106745	standard
2.18777	0.107954	standard
2.1906	0.107548	standard
2.19698	0.106564	standard
2.20093	0.100589	standard
2.20728	0.0994384	standard
2.21263	0.0361889	standard
2.21902	0.0346775	standard
2.22523	0.161564	standard
2.23127	0.162019	standard
2.23942	0.143642	standard
2.24547	0.141536	standard
0.89025	1.00264	standard
0.896874	1.00264	standard
1.42144	0.0325135	standard
1.42762	0.0427853	standard
1.42901	0.0453503	standard
1.43144	0.0422427	standard
1.43497	0.0772426	standard
1.43747	0.0518213	standard
1.43911	0.0542378	standard
1.44092	0.0620734	standard
1.44241	0.0626666	standard
1.44485	0.0794084	standard
1.44854	0.0522748	standard
1.45085	0.0562856	standard
1.45225	0.0536863	standard
1.45842	0.0412669	standard
1.54145	0.0405423	standard
1.54775	0.080163	standard
1.55117	0.050691	standard
1.55439	0.0715808	standard
1.55755	0.0868553	standard
1.56109	0.0735782	standard
1.5641	0.0691421	standard
1.56741	0.0427767	standard
1.57089	0.0656346	standard
1.57725	0.033425	standard
1.78091	0.00577881	standard
1.78724	0.0244291	standard
1.7901	0.0127712	standard
1.79361	0.0518544	standard
1.79615	0.0368359	standard
1.80102	0.0699352	standard
1.80241	0.0673392	standard
1.80748	0.0681213	standard
1.80882	0.0736685	standard
1.81357	0.0397731	standard
1.8162	0.0542532	standard
1.81958	0.0141274	standard
1.82255	0.0253863	standard
1.82886	0.00603292	standard
1.90817	0.00266567	standard
1.91756	0.139746	standard
1.9267	0.13618	standard
1.93105	0.155435	standard
1.94018	0.142202	standard
1.95099	0.001367	standard
2.14966	0.0321956	standard
2.15612	0.0364181	standard
2.15956	0.0316873	standard
2.16614	0.0360628	standard
2.17059	0.0969701	standard
2.17705	0.0997619	standard
2.18049	0.105219	standard
2.18706	0.101193	standard
2.19131	0.100856	standard
2.19737	0.104971	standard
2.20113	0.0995531	standard
2.20708	0.0983565	standard
2.21223	0.0370676	standard
2.21831	0.0346996	standard
2.22212	0.046751	standard
2.22574	0.16085	standard
2.2277	0.0637555	standard
2.23148	0.158169	standard
2.23922	0.143948	standard
2.24497	0.14192	standard
0.890551	1.00261	standard
0.896573	1.00261	standard
1.42322	0.0333586	standard
1.42879	0.0432298	standard
1.43011	0.0458182	standard
1.43233	0.0433174	standard
1.43552	0.079053	standard
1.43778	0.0528651	standard
1.43931	0.0550687	standard
1.4409	0.0622621	standard
1.44232	0.062083	standard
1.44451	0.0808772	standard
1.44779	0.0515506	standard
1.44995	0.0552958	standard
1.45127	0.0523988	standard
1.45684	0.0406748	standard
1.54304	0.0401312	standard
1.54877	0.0804516	standard
1.55198	0.050577	standard
1.55476	0.0715592	standard
1.55771	0.0869376	standard
1.56089	0.0738911	standard
1.56369	0.0695645	standard
1.56662	0.0431874	standard
1.56985	0.0665668	standard
1.57556	0.0336791	standard
1.78317	0.00576459	standard
1.78892	0.024184	standard
1.79144	0.012795	standard
1.7947	0.051404	standard
1.797	0.0374678	standard
1.80148	0.0708147	standard
1.8027	0.0682644	standard
1.80731	0.0694605	standard
1.80853	0.0741548	standard
1.81289	0.0405575	standard
1.81519	0.0544487	standard
1.81837	0.0141602	standard
1.82096	0.0253601	standard
1.8267	0.00605072	standard
1.91006	0.00257192	standard
1.91856	0.139252	standard
1.9269	0.136736	standard
1.93085	0.154101	standard
1.93918	0.141639	standard
1.94895	0.00137137	standard
2.15184	0.0342976	standard
2.1577	0.038337	standard
2.1609	0.0340988	standard
2.16673	0.037947	standard
2.17088	0.0946331	standard
2.17665	0.0969595	standard
2.1799	0.101606	standard
2.18576	0.0956332	standard
2.19251	0.0953944	standard
2.19797	0.101518	standard
2.20142	0.0968858	standard
2.20689	0.0957503	standard
2.21144	0.0388613	standard
2.21692	0.0357061	standard
2.22048	0.0418987	standard
2.22647	0.175367	standard
2.23178	0.155162	standard
2.23883	0.143412	standard
2.24408	0.141503	standard
0.891014	1.00276	standard
0.89611	1.00276	standard
1.4259	0.0338757	standard
1.43055	0.0435349	standard
1.43171	0.0459746	standard
1.43368	0.0438508	standard
1.43627	0.0797938	standard
1.43822	0.0526855	standard
1.43965	0.056767	standard
1.44077	0.0626431	standard
1.44202	0.0605598	standard
1.44398	0.080877	standard
1.44663	0.0509464	standard
1.44855	0.0541737	standard
1.44971	0.051073	standard
1.45436	0.0400938	standard
1.54542	0.0399833	standard
1.55028	0.0783917	standard
1.55307	0.0502514	standard
1.55539	0.0700572	standard
1.55786	0.0864772	standard
1.56054	0.0754992	standard
1.56294	0.0678019	standard
1.56532	0.0437647	standard
1.56817	0.0673328	standard
1.57298	0.0340381	standard
1.7865	0.00572925	standard
1.79135	0.0241986	standard
1.79346	0.012519	standard
1.79624	0.0515837	standard
1.79822	0.0373146	standard
1.80203	0.0704324	standard
1.80305	0.0679551	standard
1.80795	0.0729154	standard
1.81163	0.040005	standard
1.81367	0.0543314	standard
1.81623	0.0144596	standard
1.81858	0.0253812	standard
1.82345	0.00601523	standard
1.92014	0.139237	standard
1.92719	0.1379	standard
1.93055	0.152695	standard
1.9376	0.141243	standard
1.94575	0.00139104	standard
2.15512	0.0381207	standard
2.15998	0.0418181	standard
2.16284	0.0385663	standard
2.16772	0.0417803	standard
2.17118	0.091485	standard
2.17605	0.0932793	standard
2.17891	0.0968612	standard
2.18378	0.090936	standard
2.19439	0.0907984	standard
2.19896	0.0966781	standard
2.20202	0.0931395	standard
2.20659	0.0922682	standard
2.21045	0.0421682	standard
2.21503	0.0392471	standard
2.21809	0.0429873	standard
2.22266	0.0415377	standard
2.22782	0.1519	standard
2.23228	0.152786	standard
2.23823	0.1432	standard
2.24269	0.141409	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

3-Methyladipic-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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