Optimization of Two Fourier Transform Infrared Least-Squares Multivariate Analysis Methods for the Simultaneous Quantitation of Mixtures of Three Metal-Carbonyl Complexes in the Picomole Range

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In order to develop a simultaneous multi-carbonyl metallo immuno assay (multi-CMIA) associated with Fourier transform infrared spectroscopy as the detection method, we thoroughly studied two multivariate analysis methods for the quantitation of mixtures of metal-carbonyl complexes from their infrared spectra restricted to the region of the upsilon co vibration modes (1850-2200 cm-1). These two methods were based on classical least-squares (CLS) and partial least-squares (PLS) algorithms. The influence of some of the parameters involved in the calibration stage (spectral intervals, nature and number of calibration spectra) was studied for both multivariate methods. With optimized calibration models, we showed that either artificial or real mixtures of three metal-carbonyl complexes could be simultaneously quantified in the 10-100 pmol range, which is the working area of CMIA experiments, with relative errors around 6%.
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