Fig. 8: Spectral fingerprinting of analytes.
a Linear discriminant analysis of the spectra found in each chromatographic peak and their assignments, including deconvoluted hidden peaks. b Peak spectra (blue continuous line) and reference spectra of the matched species (black dashed line) of classified species using the species LDA classifier described above. The similarity (r2 value) between the spectra observed for the peaks identified, and reference spectra is noted in each plot. Matched spectra of all species may be found in the Supplementary Information (see Supplementary Figs. 6 and 7).
