PMF could successfully reconstruct the superposed FTIR spectra of the solids from freeze-dried groundwater, with explained variances of >0.99 and mean residuals of 0.96). simple deconvolution with spectral features from a basis set of model. We quantified the concentration of humic acid-coated goethite (HA-Goe) in groundwater from two sites, which was sampled before and after HA-Goe was injected into the aquifers. transform infrared (FTIR) spectromicroscopy with a synchrotron radiation-based.
In the present study, we tested if PMF is appropriate to conduct quantitative FTIR spectroscopy on environmental samples. However, due to mathematical constraints, such components usually do not resemble the physical spectra of the single constituents in mixed samples, which is, by contrast, principally possible with Positive Matrix Factorization (PMF). Frequently applied multivariate curve resolution techniques (PCA, PCR, PLS) reduce the complexity in the observed spectra by isolating recurring components. Thus, evaluation of band intensities and reconstruction of FTIR spectra by inverse techniques is often prone to ambiguity. Fourier-transform infrared (FTIR) spectra of environmental samples usually comprise superposed pure component spectra of the individual constituents present.
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