I have a few soil samples, I did spectroscopy these samples, I want to divide for the modeling into two sets of validation and calibration. What is the best way to select the validation and calibration data set?
You may use the Kennard-Stone algorithm with 80% for the calibration data set and 20% for the validation data set.
Mr. Nargeh,
By means of spectroscopic methods there is unable to obtain reliable quantification.
There sould be used methods of mass spectrometry. Currently, these methods provide the most reliable even 'exact' quantitative information. 'Exact quantification' can be carried out only within the framework of our own-authored (mine and my co-author's theory according to the authorship shown in the references, below) stochastic dynamic theory and model equations for data-processing of mass spectrometric measurable variables.
Please, consider detail on references [1,2].
[1] Stochastic Dynamic Mass Spectrometric Approach to Quantify Reserpine in Solution; Bojidarka Ivanova, Michael Spiteller Analytical Chemistry Letters, 10 (2020) 703-721; Received 13 Oct 2020, Accepted 16 Dec 2020, Published online: 28 Jan 2021 Download citation https://doi.org/10.1080/22297928.2020.1865834
[2] Steroids, 164 (2020) 108750 Stochastic dynamic mass spectrometric quantification of steroids in mixture — Part II; Bojidarka Ivanova, Michael Spiteller
What there is understood under ''exact quantification'' can be found, herein [A].
[A] [https://www.researchgate.net/post/How_to_develop_HPLC_method_for_D-Fructose]
To sum up: The standard deviation (or the uncertainty) of the measured mean values of the analytes should be equal to ''zero.'' Currently, such superior method performances can be achieved, only, by mass spectrometry; furthermore, using our theory and model formulas mentioned before.
Please, consider, as well as, the attachment to the following discussion [A]. It illustrates what there is understood under exact quantification.
[A][https://www.researchgate.net/post/How_can_I_analyze_by_the_MS_or_LC_MS_my_phenolic_compounds_that_are_soluble_in_DMSO]
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