A sample-effective calibration design for multiple components

Abstract

The experimental design of mixtures for multivariate calibration is introduced. The idea of this design is based on uniform distribution of experimental points in a concentration hypercube. Unlike the already reported uniform designs this one is pretty simple and not computationally demanding. The suggested approach does not employ the concept of fixed "levels" and allows for designs with any number of experimental mixtures and any number of components depending on "time and money" considerations for each particular calibration experiment. The performance of the design is assessed with a UV-Vis spectroscopic experiment for simultaneous quantification of four inorganic components in complex mixtures. The performance of the PLS regression models derived from the design is compared with that of cyclic permutation and Kennard-Stone designs. The suggested approach allows for comparable or higher prediction accuracy with the lower number of experimental points.

Multivariate Calibration Transfer between two Potentiometric Multisensor Systems

“…Aqueous solutions containing mixtures of six lanthanides (Ce, Pr, Nd, Sm, Eu, Gd) in concentration range 10 −6 –10 <M‐3 mol/L were analyzed. Mixture compositions were designed using the approach suggested in . pH values of all mixtures were fixed at 2 by nitric acid addition in order to avoid metal hydrolysis.…”

A microfluidic study of synergic liquid–liquid extraction of rare earth elements

“…For each data point, the microfluidic device was (i) fully flushed with twice its internal volume, in order to assure reaching a steady state; (ii) further flushed until 600 mL of each phase was retrieved in collecting output vials, for off-line XRF or ICP-OES analysis (see the ESI † for more details about the XRF analysis). 32,38,39 The necessary overall time required to obtain each sample varies according to the flow rate used (always equal, by construction, for both phases (Fig. 1)) which in our case varies from 34 mL min À1 to 0.57 mL min À1 (see Table S2 of the ESI †).…”

Plutonium (IV) Quantification in Technologically Relevant Media Using Potentiometric Sensor Array

“…Compositions of these mixtures are given in Table 1. Although there are special calibration designs for the two component mixtures described in literature [23,24], in this case we had to deal with the limited number of fixed concentration levels to meet safety requirements of Pu 4+ solutions handling and to minimize the waste amount.…”