Automated, Integrated PDA and MS library searching for the identification of forensic samples

Library Number:
Part Number:
Cozette M. Cuppett, Mike R. Jackson, Michael P. Balogh, Frederic Grisel, and Gerard Bondoux
TIAFT-2001 Prague, Czech Republic
Content Type:
Content Subtype:
Benzodiazepines; Beta Blockers; Hypoglycemic; Oxazepam; Lorazepam; Cloazepam; Triazolam; Flunitrazepam: Temazepam; Diazepam
Serum extracts
XTerra MS C18 3.5 µm Steel 2.1 mm 100 mm Oasis® HLB 25 µm Extraction Column - steel 2.1 mm 20 mm
Scientists in the fields of forensics and toxicology have created large and thorough libraries containing spectra from photodiode array (PDA) and electron ionization mass spectrometric (EI-MS) detection. Atmospheric pressure ionization mass spectrometry (API-MS), particularly electrospray ionization mass spectrometry, is also gaining acceptance in the forensic and toxicology communities1,2 due to its sensitivity and decreased requirement for sample derivatization. The combination of data resulting from LC/UV/MS analyses allows for the identification of compounds based on retention time, UV spectra, and MS spectra. The acquisition of these three pieces of information into a single software platform simplifies analysis and improves decision-making. Using a Waters Alliance 2690 HPLC, Waters 996 PDA, Waters Integrity (EI-MS), and Waters Micromass ZQ (ESI-MS), data was collected for a mixture of benzodiazepines and the results were searched against appropriate commercially available and user-developed libraries. Instrument control, data acquisition, and data processing were all performed using Waters Millenium 4.0 software. Through the use of virtually simultaneous, automated processing methods for the library search of UV and MS spectra, analysis time and user intervention were minimized. In addition, the results of the UV and MS library search were summarized in the same customizable report. Other benefits of Millenium 4.0 were the ability to perform automated peak purity analyses on UV spectra as well as the capability to use filtering options within the underlying Oracle database. This single platform system has the potential to greatly improve analysis response time and maximize the personnel resources within laboratories.

Title Format File Size
wa21920 PDF 129.86kB