Fourier transform infrared (FT-IR) spectroscopy is used
throughout
forensic laboratories for many applications. FT-IR spectroscopy can
be useful with ATR accessories in forensic analysis for several reasons.
It provides excellent data quality combined with high reproducibility,
with minimal user-induced variations and no sample preparation. Spectra
from heterogeneous biological systems, including the integumentary
system, can be associated with hundreds or thousands of biomolecules.
The nail matrix of keratin possesses a complicated structure with
captured circulating metabolites whose presence may vary in space
and time depending on context and history. We developed a new approach
by using machine-learning (ML) tools to leverage the potential and
enhance the selectivity of the instrument, create classification models,
and provide invaluable information saved in human nails with statistical
confidence. Here, we report chemometric analysis of ATR FT-IR spectra
for the classification and prediction of long-term alcohol consumption
from nail clippings in 63 donors. A partial least squares discriminant
analysis (PLS-DA) was used to create a classification model that was
validated against an independent data set which resulted in 91% correctly
classified spectra. However, when considering the prediction results
at the donor level, 100% accuracy was achieved, and all donors were
correctly classified. To the best of our knowledge, this proof-of-concept
study demonstrates for the first time the ability of ATR FT-IR spectroscopy
to discriminate donors who do not drink alcohol from those who drink
alcohol on a regular basis.