LAKE -- A Program System for Equilibrium Analytical Treatment of Multimethod Data, Especially Combined Potentiometric and Nuclear Magnetic Resonance Data.

A Potentiometric and (31P,51V) NMR Study of the Aqueous Molybdovanadophosphate System

“…The polyanion formation constants are reported with H ϩ , MoO 4 2Ϫ , HVO 4 2Ϫ , and HPO 4 2Ϫ as the components, and equilibria are written according to Equation (1). The resulting polyanions will, for brevity, sometimes be denoted by their (p,q,r,s) integers and formation constants are reported as β p,q,r,s .…”

“…[16,17] In this region, there are two minor resonances, marked A and B, of Mo 9 V 3 P species. However there is only one α-Mo 9 V 3 P isomer (α- 1,4,9) where all three vanadium octahedra are mutually edge-sharing. The furthest downfield resonance, A, is tentatively assigned to the vanadium atoms of α-1,4,9-[Mo 9 V 3 PO 40 ] 6Ϫ .…”

“…Data obtained by these methods were used in the least-squares calculation program LAKE, [1] which can consider different types of data simultaneously; it thus proved possible to determine speciation and formation constants in complicated systems. These methods were applied in this study for characterising Keggin [2] Keggin molybdovanadophosphates are dioxygen-regenerable oxidants capable of mediating a variety of catalytic oxidation reactions, [3] such as Wacker-like aqueous palladium-catalysed oxidations of olefins to carbonyls.…”

Development of the application of speciation in chemistry

“…To the best of our knowledge, LAKE [248] is the only program that can handle the dual aspects of NMR spectral data together, i.e., the chemical shift and signal intensity data. The previously mentioned 2D-EPR program is also very inconvenient to operate [63], where the number of components is restricted to only three.…”

Acid/Base Properties and Phenylphosphonic Acid Complexation at the Boehmite/Water Interface

“…The formaerror sum of squares were found. These computations were tion constants are defined according to the equilibria performed by using the computer program LAKE (12).…”