By Jose Andrade-Garda, Neil Barnett, Joan Ferré-Baldrich, Alfredo Sanz Medel, Xavier Tomás-Morer, Rosario Pereiro-García, José Costa-Fernández, Lucinio González-Sabaté, Laura Fernández-Ruano, Maria Gómez-Carracedo, Ricard Boqué-Martí, Alatzne Carlosena-Zubie
Content material: an summary of atomic spectrometric innovations; Classical linear regression by way of the least squares procedure; Implenting a powerful technique: experimental designs and optimisation; usual a number of linear regression and vital parts regression; Partial least-squares regression; Multivariate regression utilizing man made neural networks and help vector mechines; Index
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Extra info for Basic chemometric techniques in atomic spectroscopy
3 Isotope Ratio Measurements and Their Applications The scope of isotopic analysis is extremely wide nowadays, and natural or induced variations in the isotopic composition of target elements are being investigated for several purposes, including bioavailability studies, nuclear chemistry, age determinations or environmental, geological and clinical applications. Precise and accurate isotope ratio measurements have traditionally been carried out by thermal ionisation mass spectrometry (TIMS). However, the capability of ICP-MS (a technique that is easier to handle, and shows higher sample throughput and widespread availability) to provide isotopic elemental information permits not only the determination of isotopic ratios but the use of isotope dilution, and its corresponding improvement in the accuracy (of special interest for quantiﬁcation purposes).
If this is not corrected for, inaccurate isotope ratio results will be reported. In ICP-MS several mathematical methods should be applied for its evaluation and correction. Data acquisition parameters. g. if the measurement time is increased). Various measurement protocols can be applied and those whereby the time actually spent on measuring the isotope ratios of interest is maximised are preferable. The data acquisition parameters of an ICP-MS device that can be changed to improve the isotope ratio precision are the integration time (dwell time) per acquisition point, the number of acquisition points per spectral peak and the number of sweeps, among others.
An important type of chemical interference in atomic spectrometry is due to the presence or formation in the atomiser of analyte refractory compounds. These interferences are probably the most serious ones with comparatively low-temperature atomisers (as ﬂames or graphite furnaces). The reduction of analyte atoms (which become trapped in the refractory molecule) will bring about a decrease of the analytical signal. Typical examples are phosphate interferences in determinations of Ca and Mg by ﬂame-based methods (phosphates can form and they are only partially dissociated at normal ﬂame temperatures).
Basic chemometric techniques in atomic spectroscopy by Jose Andrade-Garda, Neil Barnett, Joan Ferré-Baldrich, Alfredo Sanz Medel, Xavier Tomás-Morer, Rosario Pereiro-García, José Costa-Fernández, Lucinio González-Sabaté, Laura Fernández-Ruano, Maria Gómez-Carracedo, Ricard Boqué-Martí, Alatzne Carlosena-Zubie