Hair as a matrix presents forensic and toxicology laboratories an opportunity to detect drug use or exposure for prolonged periods of time. This is due to detection windows in hair being months, compared to days or weeks for matrices such as urine, blood, or oral fluid.
Mass spectral data acquired from hair analysis is therefore a potentially rich source of drug detections and being able to mine this data for targeted and untargeted substances is of great use to forensic and toxicology laboratories. Automated workflows that can be implemented in routine laboratories to simplify and reduce labour associated with data processing is vital.
In this study, hair extracts were analysed by DIA on a LC-QTOF-MS. Data was processed by a workflow using a novel software application for the detection of targeted and untargeted substances. Hair extracts were analysed on a Shimadzu 9030 QTOF LCMS. Acquisition was DIA-MS/MS, employing a MS1 scan for molecular ion detection and DIA-MS/MS scan events for library searching and sample profiling.
Data processing was carried out using Labsolutions Insight Discovery™ to automate untargeted compound detection using a peak detection algorithm in conjunction with formula prediction and MS/MS library matching. Targeted compound detection was carried out as part of the same workflow using a compound database with filters including name, formula, m/z and RT. Individual compounds were identified by MS and MS/MS library matching. Drug classes were wide ranging, including stimulants, antibiotics and opioids.
Insight Discovery software successfully streamlined data processing. The acquisition methodology generated high quality, library searchable DIA-MS/MS spectra. This enabled further interrogation of MS/MS spectra from untargeted compounds that were detected, resulting in putative identifications.