bdata: HPLC-UV data of two chemical mixtures

Description Usage Format Source References Examples


Two chemical mixtures of three compounds have been measured using HPLC-UV. Two of the compounds are known: diazinon and parthion-ethyl, both organophosphorus pesticides. Each data matrix consists of 73 wavelengths and 40 time points. The challenge is to infer the pure spectra of the individual compounds, as well as their time profiles.




A list of four elements. The first two, d1 and d2, are the mixture matrices of the two analytes and one unknown interferent. The last two, sp1 and sp2, contain the pure spectra of the two analytes.


Original matlab data files obtained from (


R. Wehrens. "Chemometrics with R - Multivariate Data Analysis in the Natural Sciences and Life Sciences". Springer, Heidelberg, 2011.

R. Tauler, S. Lacorte and D. Barcelo. "Application of multivariate curve self-modeling curve resolution for the quantitation of trace levels of organophosphorous pesticides in natural waters from interlaboratory studies". J. of Chromatogr. A, 730, 177-183 (1996).


persp(bdata$d1, phi = 20, theta = 34, expand = .5,
      xlab = "Time", ylab = "Wavelength")

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