Nonanal

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.01176
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3
	Note 1	Processed by Kirsten Gasser

Sample description:

Compound	Type	Concentration
Nonanal	solute	100mM
Chloroform-d	solvent	100.0%
TMS	reference	0.05%

Show/Hide Spin System Matrix

Spin System Matrix

	11	12	13	14	15	16	17	18	19	20	21	22	23	24	25	26	27	28
11	0.881	-12.4	-12.4	6.777	6.777	1.772	1.772	0	0	0	0	0	0	0	0	0	0	0
12	0	0.881	-12.439	6.777	6.777	1.772	1.772	0	0	0	0	0	0	0	0	0	0	0
13	0	0	0.881	6.777	6.777	1.772	1.772	0	0	0	0	0	0	0	0	0	0	0
14	0	0	0	1.309	-12.4	7.093	7.093	0	0	0	0	0	0	0	0	0	0	0
15	0	0	0	0	1.309	7.093	7.093	0	0	0	0	0	0	0	0	0	0	0
16	0	0	0	0	0	1.274	-12.4	3.326	3.326	0	0	0	0	0	0	0	0	0
17	0	0	0	0	0	0	1.274	3.326	3.326	0	0	0	0	0	0	0	0	0
18	0	0	0	0	0	0	0	1.274	-12.4	7.192	7.192	0	0	0	0	0	0	0
19	0	0	0	0	0	0	0	0	1.274	7.192	7.192	0	0	0	0	0	0	0
20	0	0	0	0	0	0	0	0	0	1.31	-12.4	7.587	7.587	1.029	1.029	0	0	0
21	0	0	0	0	0	0	0	0	0	0	1.31	7.587	7.587	2.361	2.361	0	0	0
22	0	0	0	0	0	0	0	0	0	0	0	1.26	-12.4	6.139	6.139	0	0	0
23	0	0	0	0	0	0	0	0	0	0	0	0	1.26	7.732	7.732	0	0	0
24	0	0	0	0	0	0	0	0	0	0	0	0	0	1.63	-12.4	7.28	7.28	0
25	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.63	7.28	7.28	0
26	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.424	-12.4	2.017
27	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.424	2.017
28	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	9.767

Spectra

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

PPM	Amplitude	Peak Type
0.867696	0.527616	standard
0.880749	1.00004	standard
0.893801	0.527612	standard
1.27607	0.518409	standard
1.6002	0.0872993	standard
1.60412	0.0982804	standard
1.61493	0.285808	standard
1.62967	0.41488	standard
1.6444	0.291426	standard
1.65522	0.0988652	standard
1.65915	0.0877298	standard
2.40815	0.374654	standard
2.41173	0.389575	standard
2.42267	0.728611	standard
2.42621	0.727652	standard
2.43717	0.385653	standard
2.44076	0.370785	standard
9.76687	0.708266	standard
0.717791	0.492999	standard
0.753213	0.394809	standard
0.881036	0.942692	standard
1.04578	0.685721	standard
1.08167	0.59558	standard
1.28262	1.0	standard
1.60914	0.403166	standard
1.78272	0.365835	standard
2.27042	0.34497	standard
2.4519	0.46293	standard
2.5773	0.157665	standard
2.62322	0.203165	standard
2.91156	0.00923213	standard
9.76738	0.614036	standard
0.772033	0.494679	standard
0.880805	0.932652	standard
0.989811	0.542455	standard
1.28394	1.0	standard
1.47841	0.330169	standard
1.62159	0.374554	standard
1.73828	0.346019	standard
1.83241	0.11395	standard
2.3088	0.334976	standard
2.32229	0.340905	standard
2.43798	0.537154	standard
2.55315	0.238687	standard
2.7363	0.00877813	standard
9.76702	0.636569	standard
0.799193	0.492885	standard
0.880768	0.928864	standard
0.96239	0.511005	standard
1.28383	1.0	standard
1.53842	0.249328	standard
1.55221	0.253239	standard
1.62491	0.369799	standard
1.71413	0.32678	standard
1.78421	0.106804	standard
2.33092	0.336524	standard
2.34851	0.345844	standard
2.42252	0.549028	standard
2.4363	0.559236	standard
2.5135	0.257407	standard
2.52394	0.253532	standard
9.76694	0.643294	standard
0.808253	0.49396	standard
0.880761	0.931305	standard
0.953298	0.506496	standard
1.28387	1.0	standard
1.45307	0.170146	standard
1.56138	0.245609	standard
1.62586	0.370271	standard
1.70564	0.321461	standard
1.76764	0.104892	standard
2.33994	0.339478	standard
2.35688	0.349611	standard
2.42057	0.567377	standard
2.43574	0.572957	standard
2.50124	0.268593	standard
2.5151	0.262195	standard
9.76694	0.647484	standard
0.8155	0.49617	standard
0.880758	0.935966	standard
0.946033	0.505215	standard
1.28392	1.0	standard
1.47484	0.134432	standard
1.49458	0.13114	standard
1.56844	0.241975	standard
1.62639	0.374094	standard
1.6987	0.317784	standard
1.75425	0.103602	standard
2.34755	0.34369	standard
2.36342	0.353939	standard
2.41997	0.584985	standard
2.43493	0.587861	standard
2.49241	0.280102	standard
2.50678	0.271941	standard
9.76691	0.652585	standard
0.848122	0.528355	standard
0.880751	1.00001	standard
0.91338	0.529486	standard
1.28454	0.945631	standard
1.55563	0.089246	standard
1.5649	0.0990389	standard
1.59205	0.259313	standard
1.59785	0.258746	standard
1.62898	0.408755	standard
1.66553	0.316034	standard
1.69284	0.103746	standard
1.70225	0.0920491	standard
2.38447	0.375516	standard
2.39335	0.388822	standard
2.42077	0.691301	standard
2.42952	0.690874	standard
2.45697	0.349556	standard
2.46575	0.336229	standard
9.76687	0.703937	standard
0.858998	0.527827	standard
0.880749	1.00002	standard
0.902501	0.528121	standard
1.2837	0.783067	standard
1.58042	0.086061	standard
1.58686	0.0965212	standard
1.60485	0.267753	standard
1.60816	0.263118	standard
1.62945	0.408681	standard
1.65387	0.303788	standard
1.67195	0.100713	standard
1.67845	0.0893266	standard
2.39752	0.376847	standard
2.40352	0.390725	standard
2.42169	0.709937	standard
2.42766	0.708588	standard
2.44588	0.367358	standard
2.45181	0.352731	standard
9.76687	0.705541	standard
0.864437	0.527656	standard
0.880749	1.00003	standard
0.897061	0.527734	standard
1.28179	0.631478	standard
1.5928	0.086204	standard
1.59767	0.0969594	standard
1.61118	0.276911	standard
1.6296	0.410749	standard
1.64794	0.295315	standard
1.66147	0.0992081	standard
1.66638	0.0879956	standard
2.40413	0.375256	standard
2.40861	0.389639	standard
2.4223	0.719326	standard
2.4268	0.718751	standard
2.44039	0.37724	standard
2.44491	0.362965	standard
9.76687	0.706322	standard
0.8677	0.527618	standard
0.880748	1.00005	standard
0.893797	0.527612	standard
1.27607	0.517459	standard
1.6002	0.0867852	standard
1.60412	0.0976912	standard
1.61493	0.284123	standard
1.62967	0.412449	standard
1.6444	0.289734	standard
1.65522	0.098272	standard
1.65914	0.0872126	standard
2.40815	0.37453	standard
2.41173	0.389442	standard
2.42267	0.728385	standard
2.42621	0.727427	standard
2.43717	0.385527	standard
2.44076	0.370668	standard
9.76687	0.708048	standard
0.869876	0.527645	standard
0.880748	1.00007	standard
0.89162	0.527598	standard
1.27329	0.460527	standard
1.30085	0.329067	standard
1.60521	0.0872607	standard
1.60849	0.098346	standard
1.61747	0.286668	standard
1.62972	0.414554	standard
1.64196	0.290481	standard
1.65095	0.098759	standard
1.65424	0.0875726	standard
2.41083	0.375662	standard
2.41385	0.390123	standard
2.4229	0.729707	standard
2.42591	0.729533	standard
2.43499	0.388408	standard
2.43797	0.373869	standard
9.76687	0.709583	standard
0.87143	0.527712	standard
0.880748	1.00009	standard
0.890065	0.527652	standard
1.27232	0.424528	standard
1.30356	0.305346	standard
1.60871	0.0876266	standard
1.61154	0.0987581	standard
1.61924	0.289635	standard
1.62975	0.416395	standard
1.64026	0.289444	standard
1.64797	0.0986371	standard
1.65077	0.0874861	standard
2.41273	0.377348	standard
2.41531	0.39161	standard
2.42312	0.73559	standard
2.42569	0.735683	standard
2.43345	0.390299	standard
2.43605	0.376083	standard
9.76687	0.712573	standard
0.872052	0.527761	standard
0.880747	1.00011	standard
0.889443	0.527683	standard
1.27227	0.410575	standard
1.30427	0.298272	standard
1.61012	0.0875265	standard
1.61275	0.0986109	standard
1.61994	0.289666	standard
1.62977	0.416499	standard
1.63959	0.289381	standard
1.64678	0.098588	standard
1.64939	0.0874097	standard
2.41352	0.378464	standard
2.41591	0.392689	standard
2.42321	0.737565	standard
2.42559	0.737666	standard
2.43285	0.391216	standard
2.43527	0.377101	standard
9.76687	0.714118	standard
0.872596	0.5278	standard
0.880748	1.00012	standard
0.888899	0.527735	standard
1.27252	0.400179	standard
1.30478	0.29443	standard
1.61133	0.088811	standard
1.6138	0.100055	standard
1.62055	0.294241	standard
1.62977	0.423185	standard
1.63899	0.294068	standard
1.64574	0.100026	standard
1.64819	0.0887232	standard
2.4142	0.381126	standard
2.41641	0.395285	standard
2.42322	0.734702	standard
2.42551	0.736169	standard
2.43229	0.391308	standard
2.43462	0.376362	standard
9.76687	0.716286	standard
0.873503	0.527925	standard
0.880746	1.00016	standard
0.88799	0.527863	standard
1.27322	0.380745	standard
1.30553	0.290584	standard
1.61339	0.0882994	standard
1.61557	0.0995096	standard
1.62158	0.292783	standard
1.62977	0.421058	standard
1.63795	0.292668	standard
1.64394	0.0996052	standard
1.64614	0.088351	standard
2.41527	0.378536	standard
2.41732	0.393424	standard
2.4234	0.748095	standard
2.42531	0.748094	standard
2.43139	0.393423	standard
2.43344	0.378536	standard
9.76686	0.718184	standard
0.873884	0.527991	standard
0.880746	1.00019	standard
0.887607	0.527941	standard
1.27333	0.372535	standard
1.30581	0.288137	standard
1.30981	0.281472	standard
1.61429	0.0886295	standard
1.61637	0.0999561	standard
1.62204	0.293254	standard
1.62977	0.421814	standard
1.63751	0.293234	standard
1.64317	0.0999212	standard
1.64525	0.0885889	standard
2.41576	0.38441	standard
2.41767	0.399911	standard
2.42337	0.744366	standard
2.42534	0.744366	standard
2.43104	0.39991	standard
2.43295	0.38441	standard
9.76687	0.720006	standard
0.874228	0.528077	standard
0.880745	1.00021	standard
0.887263	0.528004	standard
1.27337	0.360782	standard
1.30608	0.288856	standard
1.31021	0.284446	standard
1.61503	0.0887273	standard
1.61701	0.0999902	standard
1.6224	0.294109	standard
1.62977	0.422953	standard
1.63714	0.294091	standard
1.64254	0.0999601	standard
1.64451	0.0886923	standard
2.4162	0.385431	standard
2.41802	0.399703	standard
2.42348	0.75575	standard
2.42523	0.75575	standard
2.43069	0.399702	standard
2.43251	0.385431	standard
9.76687	0.723295	standard
0.874821	0.528236	standard
0.880744	1.00026	standard
0.886667	0.528182	standard
1.26091	0.22487	standard
1.26812	0.305367	standard
1.27331	0.352899	standard
1.30642	0.281825	standard
1.31035	0.281016	standard
1.6164	0.0891424	standard
1.6182	0.100549	standard
1.6231	0.295117	standard
1.62978	0.424655	standard
1.63648	0.295374	standard
1.6414	0.10025	standard
1.64319	0.0889866	standard
2.41693	0.387211	standard
2.41857	0.403002	standard
2.42351	0.756327	standard
2.42515	0.754401	standard
2.43014	0.402384	standard
2.43178	0.386925	standard
9.76686	0.723066	standard
9.76842	0.455366	standard
0.875734	0.528607	standard
0.880742	1.00039	standard
0.885749	0.528648	standard
1.26054	0.211426	standard
1.27339	0.329008	standard
1.30692	0.283247	standard
1.31042	0.287869	standard
1.61844	0.0900465	standard
1.61996	0.101504	standard
1.62411	0.298611	standard
1.62977	0.429353	standard
1.63544	0.298603	standard
1.63959	0.10149	standard
1.64111	0.0900305	standard
2.41805	0.389186	standard
2.41948	0.404747	standard
2.42365	0.764122	standard
2.42501	0.766106	standard
2.42923	0.407629	standard
2.4306	0.391775	standard
9.76687	0.729044	standard
9.76811	0.461048	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Nonanal

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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