The number of elemental contact changes, Nmaint, Nexchpart, Nexchpair and Nnew [referred to collectively as N where N = (Nmaint Nexchpart Nexchpair Nnew)], is the primary input for the logistic regression.
Horizontal column tests of 2 m length were performed with initial Darcy injection velocities (q0) of 0.5, 1.5, and 4.1 m/h and elemental iron input concentrations (Fe0in) of 0.6, 10, and 17 g/L.
Each site was georeferenced with elemental data inputted into a geographic information system for high resolution kriging interpolation.
Using BPO elemental composition as the input variable, a BSP biochemical kinetic model is thereby developed to predict BSR performance and possible dynamic process control.
Independent validation datasets were compelling for both pure elemental models (0.904) and auxiliary input models (0.953).
Whereas only the elemental composition of phenylalanine as input generates 277 million structures with MOLGEN and for OMG an even higher number of candidate structures is expected as both nitrogen valences of 3 and 5 are taken into account (Table 3), using benzene as a substructure provides only 107,155 (OMG) and 76,247 (MOLGEN) candidate structures (Table 4).
The minimum input required is the elemental composition of the structures that have to be generated.
Elemental data is extracted from the input dataset in XL format, using the two optional configuration files if necessary.
The input can be the elemental composition of the elusive molecule, nuclear magnetic resonance (NMR) and/or mass spectrometry (MS) spectra (provided the generator can simulate spectra and match it to the experimental ones) or information of prescribed substructures.
Finally, the paper presents a straightforward methodology to obtain the covariance matrix for the input variables using uncorrelated elemental sources of systematic uncertainties along with uncorrelated sources corresponding to random uncertainties.
