This study aims to test chemometrically partial least
squares-discriminant
analysis (PLS-DA) classification models to detect the adulteration
of patchouli oil (PO) with gurjun balsam oil (GBO) by utilization
of Fourier transform infrared spectroscopy. Unsupervised analysis
was tested using the pattern recognition method using the principal
component analysis model against the original spectrum at wavenumbers
4000–500 cm–1 and at the fingerprint area
(1800–600 cm–1). Model testing was also carried
out on the spectrum that had been pre-processed using the standard
normal variate, second derivative Savitzky–Golay, and normalization
approaches. Variable Y samples used were certified reference material
(CRM), PO, GBO, and PO forged with GBO (PGBO) with a counterfeiting
ratio of 0.5 (v/v) to 10% (v/v) with an interval of 0.5%. The same
treatment was carried out on testing of the PLS-DA model. In pattern
recognition tests, the best separation of the original spectrum was
obtained at wavenumbers 1800–600 cm–1. The
model was further tested on PLS-DA by making assumptions or codes
for CRM, PO, GBO, and PGBO as +2, +1, 0, and −1, respectively.
The results of the model analysis showed that even at the lowest counterfeiting
ratio (0.5%), the presence of counterfeiting material was detected
by the PLS-DA model. The RMSEC value is close to zero with a value
of 0.22, and the R square is close to 1, which is 0.954. This very
significant separation is clearly illustrated in the loading plot
and bi-plot due to the contribution of chemical compounds in the GBO
that undergo vibration at wavenumbers 603, 786, and 1386 cm–1. Validation of the PLS-DA model was carried out strongly using the
PLS model, and it showed that the difference between the calibration
concentration and the prediction was very low (average 0.45) with
an accuracy percent above 99%. The efficacy of the model is further
substantiated by the consistent and precise values of sensitivity
and selectivity, obtained from both the training set and test set.