Quantitative measurements of illicit drugs using Raman spectroscopy and chemometrics

CHED 192

Owen S. Fenton, osfent10@holycross.edu and Kimberley Frederick, kfrederi@holycross.edu. Department of Chemistry, College of the Holy Cross, 1 College St, Worcester, MA 01610
Most of the current drug laws are based not only on the identity of the confiscated drugs but also their quantity in the bulk drug sample. Because drugs are often diluted or cut with inexpensive, inactive agents, it is necessary to determine the mass percent of illicit drug in the confiscated sample. Using Raman spectroscopy, the relative intensities of the peaks correlate to each corresponding drug's percent by mass in the sample. However, background noise and overlapping spectral peaks from contaminants and cutting agents encumbers the identification of individual Raman signals and consequently the corresponding mass percents. In order to overcome these difficulties have employed chemometric algorithms to our raw Raman data. After acquiring the spectral data, we have used a variety of spectral pre-processing methods along with Principal Components Analysis to simplify the information content of each sample. The research detailed here compares several different quantitative chemometric models along with their respective strengths and weaknesses.