Non-target analysis (NTA) is a comprehensive approach to characterise unknown chemicals, and there has been a steady increase recently in its application, including for chemicals of emerging concern. Given the relative novelty of this type of analysis, robust quality assurance and quality control (QA/QC) measures are imperative to ensure the quality and consistency of results obtained using different workflows. Due to fundamental differences in established targeted workflows, new or expanded approaches are necessary; for example, to minimise the risk of losing potential substances of interest (i.e. false negatives, Type II error). NTA becomes more important as target methods cannot keep up with the high demand of detecting thousands of newly developed substances in the environment (more than 105 per year since the late 20th century). As an ideally unbiased method, NTA is not restricted to a specific selection of compounds and can be used for a comprehensive comparison of samples and/or detection and identification of new compounds.
This project aims to investigate how different approaches (e.g. data processing methods), settings (e.g. data acquisition methods), and external factors (e.g. degradation of compounds) can influence the overall result of a non-target analysis and how this knowledge can be used to help NTA towards real comprehensiveness.
Research Outputs
Schulze, B., van Herwerden, D., Allan, I., Bijlsma, L., Etxebarria, N., Hansen, M., Merel, S., Vrana, B., Aalizadeh, R., Bajema, B. and Dubocq, F., 2021. Inter-laboratory mass spectrometry dataset based on passive sampling of drinking water for non-target analysis. Scientific Data, 8(1), p.223.
Conference Presentations
Schulze, B., Jeon, Y., Kaserzon, S., Heffernan, A.L., Dewapriya, P., O’Brien, J., Gomez Ramos, M.J., Ghorbani Gorji, S., Mueller, J., Thomas, K.V., Samanipour, S. An assessment of Quality Assurance/Quality Control Efforts in High Resolution Mass Spectrometry Non-Target Workflows for Analysis of Environmental Samples, American Chemical Society (ACS) Spring, Online, 5-16 April 2021.
Schulze, B., Kaserzon, S., Heffernan, A., Samanipour, S., Mueller, J., Thomas, K. Influence of mass spectrometric settings on successful identifications using a non-target workflow, SETAC-AU Conference 2021, Melbourne, Australia, 30 August – 2 September 2021.
Schulze, B., Heffernan, A.L., Samanipour, S., Thomas, K.V., Kaserzon, S. What sample information is lost from sampling to analysis during non-target analysis?, American Chemical Society (ACS) Spring, Online, 20-24 March 2022.
Schulze, B., Heffernan, A.L., Veal, C., Thomas, K.V., Samanipour, S., Kaserzon, S. Effects of different detection algorithms on non-target analysis results. SETAC Focused Topic Meeting NonTarget 2022, Durham, NC, USA + online, 22 – 26 May 2022.
Schulze, B., Heffernan, A.L., Samanipour, S., Thomas, K.V., Kaserzon, S. What sample information is lost from sampling to analysis during non-target analysis?, SETAC-EU Conference 2022, Copenhagen, Denmark, 15 – 19 May 2022.
Schulze, B., Kaserzon, S., Heffernan, A., Samanipour, S., Mueller, J., Thomas, K. Influence of mass spectrometric settings on successful identifications using a non-target workflow. Queensland Mass Spectrometry Symposium, Brisbane, Australia, 1 – 2 December 2022.
Schulze, B., Heffernan, A.L., Samanipour, S., Thomas, K.V., Kaserzon, S. What sample information is lost from sampling to analysis during non-target analysis?, SETAC-EU Conference 2023, Dublin, Ireland, 30 April – 4 May 2023.
Research Impact
The workflow and procedures developed throughout this project have been applied to the water industry (i.e., Seqwater catchment management monitoring campaign) to detect a range of environmental contaminants beyond the limited list of target contaminants included in monitoring campaigns. Results from this work will feed into more comprehensive risk assessments and reviews of the priority contaminants that may impact public health.
Awards and Prizes
2021 Queensland Alliance for Environmental Health Sciences HDR Student Best Publication Award, Second place for publication - An assessment of quality assurance/quality control efforts in high resolution mass spectrometry non-target workflows for analysis of environmental samples in Trends in Analytical Chemistry.
2022 Queensland Mass Spectrometry Symposium (QMSS) People's Choice Award for Best Poster - Influence of SWATH-MS settings on successful identifications in a non-target workflow.
