2-Ketobutyric-acid

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00822
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
	Note 1	Contaminants

Sample description:

Compound	Type	Concentration
2-ketobutyric 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
8	1.053	-12.5	-12.5	7.336	7.336
9	0	1.053	-12.5	7.336	7.336
10	0	0	1.053	7.336	7.336
11	0	0	0	2.744	-12.4
12	0	0	0	0	2.744

Spectra

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

PPM	Amplitude	Peak Type
1.03858	0.511889	standard
1.05325	1.0	standard
1.06792	0.511888	standard
2.72188	0.175304	standard
2.73651	0.501825	standard
2.75119	0.505979	standard
2.76589	0.175274	standard
0.864054	0.391049	standard
1.04572	1.0	standard
1.22407	0.620739	standard
2.48575	0.221531	standard
2.66052	0.512824	standard
2.84407	0.429207	standard
3.02294	0.117348	standard
0.92765	0.425961	standard
1.04919	1.0	standard
1.1704	0.574517	standard
2.56789	0.20545	standard
2.68795	0.507746	standard
2.80967	0.446567	standard
2.93244	0.134783	standard
0.959555	0.447977	standard
1.0509	1.00001	standard
1.14217	0.55707	standard
2.6104	0.198584	standard
2.70133	0.509792	standard
2.79271	0.460309	standard
2.88448	0.14528	standard
0.9701	0.455215	standard
1.0514	1.00001	standard
1.13259	0.551691	standard
2.62477	0.195861	standard
2.70578	0.510639	standard
2.78704	0.466856	standard
2.86857	0.148731	standard
0.97854	0.46256	standard
1.05176	1.0	standard
1.12491	0.546591	standard
2.63636	0.194474	standard
2.7094	0.510623	standard
2.78254	0.471545	standard
2.85586	0.151397	standard
1.01629	0.491607	standard
1.05294	1.00001	standard
1.08953	0.526734	standard
2.68937	0.185219	standard
2.72603	0.506759	standard
2.76265	0.493259	standard
2.79928	0.163948	standard
1.0287	0.506694	standard
1.05315	1.0	standard
1.07756	0.513791	standard
2.70737	0.178513	standard
2.73177	0.499803	standard
2.75624	0.502472	standard
2.78064	0.171092	standard
1.03492	0.51079	standard
1.05324	1.00002	standard
1.07149	0.510933	standard
2.71638	0.175007	standard
2.73471	0.500437	standard
2.75305	0.505653	standard
2.77139	0.175081	standard
1.03858	0.511884	standard
1.05325	1.0	standard
1.06792	0.511883	standard
2.72188	0.1753	standard
2.73651	0.501827	standard
2.75119	0.505995	standard
2.76584	0.175638	standard
1.04106	0.511165	standard
1.0533	1.00086	standard
1.06544	0.511453	standard
2.7255	0.175445	standard
2.73769	0.503549	standard
2.74993	0.503385	standard
2.76217	0.175365	standard
1.04282	0.511971	standard
1.0533	1.00116	standard
1.06376	0.511319	standard
2.72808	0.175437	standard
2.73856	0.504366	standard
2.74905	0.50459	standard
2.75949	0.175531	standard
1.04351	0.513377	standard
1.0533	1.00133	standard
1.06304	0.513554	standard
2.72917	0.17606	standard
2.73889	0.505854	standard
2.74867	0.505827	standard
2.75845	0.176189	standard
1.04411	0.511426	standard
1.0533	1.00151	standard
1.06245	0.512325	standard
2.73006	0.175603	standard
2.73919	0.504572	standard
2.74838	0.504604	standard
2.75751	0.175603	standard
1.04515	0.512476	standard
1.0533	1.0019	standard
1.06145	0.512476	standard
2.73154	0.175537	standard
2.73972	0.505704	standard
2.74786	0.505168	standard
2.75602	0.175578	standard
1.04555	0.512481	standard
1.0533	1.00211	standard
1.06101	0.51271	standard
2.73219	0.175989	standard
2.73992	0.505921	standard
2.74765	0.505955	standard
2.75533	0.175747	standard
1.04594	0.512653	standard
1.0533	1.00233	standard
1.06061	0.512896	standard
2.73278	0.176092	standard
2.74012	0.506162	standard
2.74745	0.506162	standard
2.75479	0.176092	standard
1.04661	0.514103	standard
1.0533	1.0028	standard
1.05997	0.513123	standard
2.73377	0.176313	standard
2.74043	0.505912	standard
2.74709	0.505372	standard
2.75379	0.176165	standard
1.04768	0.513961	standard
1.0533	1.00385	standard
1.05893	0.513961	standard
2.73531	0.176005	standard
2.74094	0.505896	standard
2.74658	0.506735	standard
2.75221	0.176712	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

2-Ketobutyric-acid

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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