Rapid Detection of Illicit Materials: A New Simplified Acquisition and Improved Processing Software for Targeted Compound Detection

Rapid Detection of Illicit Materials: A New Simplified Acquisition and Improved Processing Software for Targeted Compound Detection

Scott J. Campbell1, John H. Moncur1, David Douce2, Lance Hiley3, and Peter Luke3
1SpectralWorks Ltd, Runcorn, UK, 2Waters Corporation, Wilmslow, UK and 3Mass Spec Analytical Ltd, Bristol, UK.

Published 13th TEDD Workshop, Dublin, Ireland. June 2024.

Aims

  • To show current progression towards a targeted rapid MS detector
  • Based on comments from collaborators / users
  • Rapid targeted analysis, with immediate identification
  • Easy startup / interface / setup
  • Possible server base for multiple system confirmation
  • Incorporated library into searching software
  • Additional filters to improve identification confidence

Introduction

Rapid testing for detecting illicit materials (e.g., narcotics or energetic materials) at social gatherings (such as festivals) and transport locations (such as airports) is of increasing interest to improve security and public safety. Advances in ambient ionization techniques and the development of small, deployable mass spectrometric systems have made rapid analysis of such samples possible. However, mass spectrometry has traditionally been considered too complex for use as a simple detector due to cumbersome data processing, even for targeted detection.
With the rapid development of instrumentation, the simplicity of software, data processing, and handling has become an area with new requirements.
Here, we describe a research prototype system using a Waters RADIAN ASAP single quadrupole mass detector instrument with an automated tablet interface (figure 1). The instrument can be brought to a ready state from startup using RemoteAnalyzer® (SpectralWorks) software, and experiments can be conducted based on the unique authorities defined by the user’s RFID fob or barcode.

These targeted experiments can identify the presence of specific materials (such as illegal drugs or explosives) in a sample if the compound is present in the predefined library.
Additionally, there is an option for a thermal desorption inlet, which allows for the specific sampling of larger surface areas, often used for detecting explosives (figure 2).

Methods

Drug analysis (ASAP source)
The MS analysis is completed in full scan mode. Full scan data (using a four function cone voltage experiment used 15V, 25V, 35V and 50V) was acquired to increases the specificity of detection and compare against LiveID (Waters) and AnalyzerPro® XD (SpectralWorks) software to detect the presence of illegal drug substances in an unknown sample.

System setup (Positive mode)
The ASAP gas temperature was set at 450oC and the corona voltage was 3kV, The source temperature was 150oC. A full scan method (50-650 m/z) at each cone voltage was collected in continuum at 5Hz.

Discussion

The RemoteAnalyzer software is an enterprise solution designed to support multiple instruments at various locations, allowing results to be accessed from any authorized location. A non expert user can then be trained to analyse the sample at site while an experienced scientist can check the data as it is funnelled into the system. Figure 3 shows the RemoteAnalyzer interface into which the data from each instrument can be sent for checking.

The current process uses LiveID software either in real time (requiring user intervention) or post processing for the targeted identification of chemicals within a library. The library can be built using “Librarian” which is freeware that can be used to build relevant libraries for searching within LiveID. Figure 4 shows a report of a sample processed in LiveID showing the four CV functions matches and their scores.

The same sample, an LSD blotter, was subsequently analyzed using AnalyzerPro XD. The results are shown in Figure 5, where the red highlights indicate the positive molecular ion isotope ratio confirming the presence of LSD.

In addition, the spectral information from the four functions can be automatically applied to a library. Multiple libraries can be built and used for the searching process. Figure 6 shows the library browser and some of the additional features available in the software.

The result can be inspected in a results page for rapid confirmation. See Figure 7.

Conclusions

  • Produced a Rapid targeted analysis, with immediate identification
  • Simple touch pad interface with an easy startup/interface/setup
  • A server based option has been produced
  • The library is now incorporated into AnalyzerPro XD
  • Additional filters to improve identification confidence

Further Work

Complete further appraisal of the filters before completing validation of the method with real drug samples.