New data-independent acquisition (DIA) modes coupled
to chromatographic
separations are opening new perspectives in the processing of massive
mass spectrometric (MS) data using chemometric methods. In this work,
the application of the regions of interest multivariate curve resolution
(ROIMCR) method is shown for the simultaneous analysis of MS1 and
MS2 DIA raw data obtained by liquid chromatography coupled to quadrupole-time-of-flight
MS analysis. The ROIMCR method proposed in this work relies on the
intrinsic bilinear structure of the MS1 and MS2 experimental data
which allows us for the fast direct resolution of the elution and
spectral profiles of all sample constituents giving measurable MS
signals, without needing any further data pretreatment such as peak
matching, alignment, or modeling. Compound annotation and identification
can be achieved directly by the comparison of the ROIMCR-resolved
MS1 and MS2 spectra with those from standards or from mass spectral
libraries. ROIMCR elution profiles of the resolved components can
be used to build calibration curves for the prediction of their concentrations
in complex unknown samples. The application of the proposed procedure
is shown for the analysis of mixtures of per- and polyfluoroalkyl
substances in standard mixtures, spiked hen eggs, and gull egg samples,
where these compounds tend to accumulate.