Guided Ideographic Spin System Model Optimization

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GISSMO Tutorial

Web Services:

Mixture Simulation

Mol to jpg conversion

Simulation: simulation_1

ALATIS cross link

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Download simulation data

Download entry NMR-STAR

Download entry NMReDATA

External links:

pKa (R. Williams)

¹H NMR (Hans J. Reich)

Tetramethylammonium

Simulation outputs:

	Parameter	Value
	Field strength	499.84(MHz)
	RMSD of the fit	0.02054
	Temperature	298 K
	pH	7.4
	InChI	InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1
	Note 1	None

Sample description:

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

Show/Hide Spin System Matrix

Spin System Matrix

	6	7	8	9	10	11	12	13	14	15	16	17
6	3.18	-12.5	-12.5	0	0	0	0	0	0	0	0	0
7	0	3.18	-12.5	0	0	0	0	0	0	0	0	0
8	0	0	3.18	0	0	0	0	0	0	0	0	0
9	0	0	0	3.18	-12.5	-12.5	0	0	0	0	0	0
10	0	0	0	0	3.18	-12.5	0	0	0	0	0	0
11	0	0	0	0	0	3.18	0	0	0	0	0	0
12	0	0	0	0	0	0	3.18	-12.5	-12.5	0	0	0
13	0	0	0	0	0	0	0	3.18	-12.5	0	0	0
14	0	0	0	0	0	0	0	0	3.18	0	0	0
15	0	0	0	0	0	0	0	0	0	3.18	-12.5	-12.5
16	0	0	0	0	0	0	0	0	0	0	3.18	-12.5
17	0	0	0	0	0	0	0	0	0	0	0	3.18

Spectra

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

PPM	Amplitude	Peak Type
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard
3.18001	1.0	standard

View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks View GSD Peaks