Automated detection and interpretation of spectral information using cross-correlation, millilitre volumes, pneumatic nebulization sample introduction and inductively coupled plasma-atomic emission spectrometry with photodiode array detection

Abstract

A method for automated detection and interpretation of spectral information from ∼230 nm spectral windows, millilitre volume samples for 15 elements is presented. The basic approach involves cross-correlation of a spectral pattern obtained by running laboratory prepared multi-element `unknowns' with a reference spectral pattern obtained by running a single element standard. From the resultant cross-correlogram, it can be decided whether or not the sought-for reference spectral pattern (and the corresponding element) are present in the unknown. Spectral patterns were acquired using an inductively coupled plasma-atomic emission spectrometry (ICP-AES) system equipped with a linear, 1024-element, photo-diode array (Leco, Plasmarray). Reference spectral patterns for Al, Au, Be, Cd, Cu, Ga, Mg, Mn, Ni, Pd, Si, Sc, Y, Sr and Zn were converted to noise-free and interference-free binary software masks and, subsequently, to analogue software masks. Cross-correlation of the analogue masks with spectral patterns acquired by running multi-element unknowns is discussed, an algorithm that does not rely on fast Fourier transforms (FFT) to calculate cross-correlations is presented and a context-sensitive, colour-coded and interrogatable periodic table graphical user-interface that presents the likely composition of an unknown on the computer screen is described in detail.