A statistical overview on univariate calibration, inverse regression, and detection limits: Application to gas chromatography/mass spectrometry technique.
The paper summarizes critically the current approaches for the calculation of the limits of detection and quantification. In the context of the description of the method based on the calibration line, the arguments concerning the underlying experimental design, the choice of the appropriate model in the univariate regression, the effects of the dispersion characteristics of the data are deeply discussed. The effects of the scedasticity of the experimental data are taken into account in the obtainment of the calibration curve and in its utilization. To gain transparency, adaptability, and tutorial effectiveness the explicit formulas relevant to the use of straight line and quadratic models are reported. An application of the described procedures to GC-MS data is reported as an illustrative example.
Lavagnini
Irma
I
Dipartimento di Scienze Chimiche, Università di Padova, via Marzolo 1, 35131 Padova, Italy.
Magno
Franco
F
D000465:Algorithms; D002138:Calibration; D003627:Data Interpretation, Statistical; D019544:Equipment Failure Analysis / Q000379:methods* / Q000592:standards*; D008401:Gas Chromatography-Mass Spectrometry / Q000295:instrumentation* / Q000592:standards* / Q000706:statistics & numerical data; D017408:Guidelines as Topic; D012016:Reference Values; D012044:Regression Analysis; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity