Acetaldehyde-oxime-mixture

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02098
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+
	Note 1	mixture
	Note 2	spin_simulatioin_a.xml
	Note 3	spin_simulatioin_b.xml
	Note 4	qm
	Note 5	Anti lower energy (larger peaks)

Sample description:

Compound	Type	Concentration
Acetaldehyde oxime mixture	Solute	100mM
D2O	Solvent	100%
sodium phosphate	Buffer	50mM
sodium azide	Cytocide	500uM
DSS	Reference	500uM

Show/Hide Spin System Matrix

Spin System Matrix

	5	6	7	8
5	1.849	-14.9	-14.9	5.681
6	0	1.849	-14.9	5.681
7	0	0	1.849	5.681
8	0	0	0	6.959

Spectra

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

PPM	Amplitude	Peak Type
1.84379	1.00006	standard
1.85515	1.00007	standard
6.94212	0.0933264	standard
6.95337	0.254272	standard
6.96474	0.254302	standard
6.97599	0.0933274	standard
1.77776	0.953114	standard
1.91924	1.0	standard
6.74987	0.0980663	standard
6.89114	0.251213	standard
7.0327	0.241741	standard
7.17399	0.0847682	standard
1.80189	0.980247	standard
1.89619	1.00001	standard
6.81895	0.09232	standard
6.91311	0.251611	standard
7.00754	0.245715	standard
7.10174	0.092115	standard
1.81384	0.992648	standard
1.8846	1.0	standard
6.85371	0.0927736	standard
6.92437	0.248353	standard
6.99523	0.256175	standard
7.06587	0.0930356	standard
1.8178	0.994354	standard
1.88075	1.0	standard
6.86537	0.092895	standard
6.92813	0.25043	standard
6.99107	0.25607	standard
7.05392	0.093049	standard
1.82102	0.999883	standard
1.87759	1.0	standard
6.87466	0.0932189	standard
6.93114	0.253806	standard
6.98783	0.253949	standard
7.04434	0.0932098	standard
1.83529	1.00006	standard
1.86355	0.99558	standard
6.91673	0.0929762	standard
6.94496	0.248067	standard
6.97332	0.253995	standard
7.00158	0.0931478	standard
1.84001	0.999376	standard
1.85888	1.0001	standard
6.93076	0.0931558	standard
6.94964	0.254106	standard
6.96854	0.254282	standard
6.98735	0.0932391	standard
1.8424	1.00007	standard
1.85654	1.00007	standard
6.93787	0.0932118	standard
6.95198	0.254237	standard
6.96616	0.254191	standard
6.98024	0.0932647	standard
1.84379	1.00007	standard
1.85515	1.00007	standard
6.94212	0.0933216	standard
6.95337	0.254305	standard
6.96474	0.254305	standard
6.97599	0.0933216	standard
1.84478	0.998876	standard
1.85416	1.00007	standard
6.94488	0.0930476	standard
6.95436	0.254246	standard
6.96375	0.254246	standard
6.97323	0.0930476	standard
1.84544	0.999475	standard
1.85347	1.00007	standard
6.94696	0.0932843	standard
6.95498	0.254024	standard
6.96306	0.254164	standard
6.97115	0.0931003	standard
1.84567	0.999991	standard
1.85328	1.00007	standard
6.94775	0.0933644	standard
6.95525	0.254473	standard
6.9628	0.254215	standard
6.97036	0.093169	standard
1.84596	1.00007	standard
1.85298	1.00007	standard
6.94844	0.0930022	standard
6.95548	0.24906	standard
6.96257	0.253735	standard
6.96967	0.0929468	standard
1.84636	1.00007	standard
1.85258	1.00007	standard
6.94962	0.0932223	standard
6.95587	0.253627	standard
6.96217	0.254024	standard
6.96849	0.0929914	standard
1.84646	1.00007	standard
1.85249	1.00007	standard
6.95012	0.0932355	standard
6.95604	0.251067	standard
6.96201	0.253971	standard
6.96799	0.093101	standard
1.84665	0.998598	standard
1.85229	1.00007	standard
6.95051	0.092883	standard
6.95624	0.253853	standard
6.96187	0.254296	standard
6.9675	0.0932816	standard
1.84685	1.00007	standard
1.85201	0.998562	standard
6.9513	0.0932532	standard
6.95643	0.254375	standard
6.96158	0.254375	standard
6.96671	0.0932532	standard
1.84725	1.00007	standard
1.85162	0.994004	standard
6.95249	0.093137	standard
6.95683	0.251217	standard
6.96118	0.254234	standard
6.96552	0.0932373	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Acetaldehyde-oxime-mixture

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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