Citrate

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.00829
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
	pKa	3.13
	pKa	4.76
	pKa	6.40
	Note 1	15,16?14,17
	Note 2	15,16 and 14,17 grouped based on qm

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	14	15	16	17
14	2.643	-15.063	0	0
15	0	2.522	0	0
16	0	0	2.522	-15.063
17	0	0	0	2.643

Spectra

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

PPM	Amplitude	Peak Type
2.50524	0.61067	standard
2.53539	1.0	standard
2.62932	1.0	standard
2.65948	0.61067	standard
2.19662	0.0182171	standard
2.58236	1.0	standard
2.96819	0.0182161	standard
2.31773	0.0479358	standard
2.56949	1.0	standard
2.59533	1.0	standard
2.84709	0.0479356	standard
2.37652	0.0842093	standard
2.56489	1.00001	standard
2.59983	1.00001	standard
2.7882	0.0842093	standard
2.39565	0.103442	standard
2.56303	1.00002	standard
2.60168	1.00002	standard
2.76916	0.103438	standard
2.41063	0.121493	standard
2.56131	1.00002	standard
2.6035	1.00002	standard
2.75409	0.121498	standard
2.4737	0.308718	standard
2.54908	0.999998	standard
2.61573	1.0	standard
2.69102	0.308725	standard
2.49205	0.445912	standard
2.54224	1.0	standard
2.62248	1.0	standard
2.67267	0.445912	standard
2.50048	0.541944	standard
2.53817	0.999994	standard
2.62664	1.0	standard
2.66424	0.541956	standard
2.50524	0.610834	standard
2.53539	0.999991	standard
2.62942	1.0	standard
2.65948	0.61085	standard
2.50832	0.662228	standard
2.53341	1.0	standard
2.63131	1.0	standard
2.6564	0.662228	standard
2.5105	0.7024	standard
2.53202	1.0	standard
2.63279	1.0	standard
2.65432	0.7024	standard
2.51129	0.718993	standard
2.53143	0.999984	standard
2.63339	1.0	standard
2.65343	0.719016	standard
2.51208	0.733736	standard
2.53083	1.0	standard
2.63389	0.999982	standard
2.65273	0.733711	standard
2.51328	0.759173	standard
2.52994	1.0	standard
2.63478	0.99998	standard
2.65154	0.759146	standard
2.51377	0.77016	standard
2.52964	1.0	standard
2.63517	1.0	standard
2.65104	0.77016	standard
2.51417	0.780207	standard
2.52924	1.0	standard
2.63547	1.0	standard
2.65055	0.780207	standard
2.51496	0.797907	standard
2.52865	1.0	standard
2.63617	1.0	standard
2.64985	0.797907	standard
2.51615	0.82598	standard
2.52766	1.0	standard
2.63706	0.999968	standard
2.64866	0.825941	standard

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Guided Ideographic Spin System Model Optimization

Global links:

Web Services:

Simulation: simulation_1

External links:

Citrate

Simulation outputs:

Sample description:

Spin System Matrix

Spectra

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