An Automated Methodology for Non-targeted Compositional Analysis of Small Molecules in High Complexity Environmental Matrices Using Coupled Ultra Performance Liquid Chromatography Orbitrap Mass Spectrometry

Pereira, Kelly L.; Ward, Martyn W.; Wilkinson, John; Sallach, J. Brett; Bryant, Daniel; Dixon, William J.; Hamilton, Jacqueline F.; Lewis, Alastair C.

doi:10.1021/acs.est.0c08208

Cited by 24 publications

(22 citation statements)

References 62 publications

(87 reference statements)

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“…Chromatographic separation coupled with Fourier transform mass spectrometers (e.g., Orbitrap) have sufficient mass resolution to characterise the chemical composition of complex particulate matter with the ability to distinguish structural isomers. Exploiting this capability, a methodology for automated non-targeted screening was presented by Pereira et al (2021) using ultrahigh-performance liquid chromatography-Orbitrap MS data. This non-targeted screening tool has been rigorously tested using authentic standards, and provides molecular formula assignments and plausible structure information (among other information) for all detected compounds within a sample dataset.…”

Section: Prior Studies Of Using Offline Techniquesmentioning

confidence: 99%

“…The experimental programme included three single precursor systems, three binary precursor mixtures and one ternary mixture of precursors. The aerosol samples were collected onto a filter from each experiment and analysed offline using liquid chromatography ultra high resolution mass spectrometry with an automated non-targeted data processing methodology recently described in Pereira et. al (2021).…”

Section: This Present Studymentioning

confidence: 99%

“…The ESI parameters were set as follows: 320 o C for capillary and auxiliary gas temperature ,70 (arbitrary units) and 3 (arbitrary units) flow rate for sheath gas and auxiliary gas respectively. (Pereira et al, 2021). Compound fragmentation was achieved using higher-energy collision induced dissociation (MS 2 ).…”

Section: Liquid Chromatography Mass Spectrometry Analysismentioning

confidence: 99%

“…Automated non-targeted data analysis was performed using Compound Discoverer version 2.1 (Thermo Fisher Scientific). Full details of the data processing methodology can be found in Pereira et al (2021). Briefly, the chemical information of all detected compounds in each sample data file are extracted.…”

Section: Liquid Chromatography Mass Spectrometry Analysismentioning

confidence: 99%

“…The measured peak area of each compound was normalised to the total sample peak area as shown in Fig. 4 and described in Pereira et. al (2021).…”

Section: Negative Ionization Modementioning

confidence: 99%

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Chemical composition of secondary organic aerosol particles formed from mixtures of anthropogenic and biogenic precursors

Shao

Voliotis

et al. 2022

Preprint

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Abstract. A series of experiments were designed and conducted in the Manchester Aerosol Chamber (MAC) to study the photooxidation of single and mixed biogenic (isoprene and α-pinene) and anthropogenic (o-cresol) precursors in the presence of NOx and ammonium sulphate seed particles. Several online techniques (HR-TOF-AMS, Semi-Continuous GC-MS, NOx and O3 analyser) were coupled to the MAC to monitor the gas and particle mass concentrations. Secondary Organic Aerosol (SOA) particles were collected onto a quartz fibre filter at the end of each experiment and analysed using liquid chromatography ultra-high resolution mass spectrometry (LC-Orbitrap MS). The SOA particle chemical composition in single and mixed precursor systems was investigated using non-targeted accurate mass analysis of measurements in both negative and positive ionization modes, significantly reducing data complexity and analysis time, providing an more complete assessment of the chemical composition. This non-targeted analysis is not widely used in environmental science and never previously in atmospheric simulation chamber studies. Products from α-pinene were found to dominate the binary mixed α-pinene / isoprene system in terms of signal contributed and the number of particle components detected. Isoprene photooxidation was found to generate negligible SOA particle mass under the investigated experimental conditions and isoprene-derived products made a negligible contribution to particle composition in the α-pinene / isoprene system. No compounds uniquely found in this system contributed sufficiently to be reliably considered as a tracer compound for the mixture. Methyl-nitrocatechol isomers (C7H7NO4) and methyl-nitrophenol (C7H7NO3) from o-cresol oxidation made dominant contributions to the SOA particle composition in both the o-cresol / isoprene and o-cresol / α-pinene binary systems in negative ionization mode. In contrast, interactions in the oxidation mechanisms led to the formation of compounds uniquely found in the mixed o-cresol containing binary systems in positive ionization mode. C9H11NO and C8H8O10 made large signal contributions in the o-cresol / isoprene binary system. The SOA molecular composition in the o-cresol / α-pinene system in positive ionization mode is mainly driven by the large molecular weight compounds (e.g. C20H31NO4, and C20H30O3) uniquely found in the mixture. The SOA particle chemical composition formed in the ternary system is more complex. The molecular composition and signal abundance are both markedly similar to those in the single α-pinene system in positive ionization mode, with major contributions from o-cresol products in negative ionization mode.

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Section: Prior Studies Of Using Offline Techniquesmentioning

confidence: 99%

Section: This Present Studymentioning

confidence: 99%

Section: Liquid Chromatography Mass Spectrometry Analysismentioning

confidence: 99%

Section: Liquid Chromatography Mass Spectrometry Analysismentioning

confidence: 99%

“…The measured peak area of each compound was normalised to the total sample peak area as shown in Fig. 4 and described in Pereira et. al (2021).…”

Section: Negative Ionization Modementioning

confidence: 99%

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Chemical composition of secondary organic aerosol particles formed from mixtures of anthropogenic and biogenic precursors

Shao

Voliotis

et al. 2022

Preprint

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Emerging contaminant exposure to aquatic systems in the Southern African Development Community

Selwe

Thorn

Desrousseaux

et al. 2022

Enviro Toxic and Chemistry

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The growing production and use of chemicals and the resultant increase in environmental exposure is of particular concern in developing countries where there is rapid industrialization and population growth but limited information on the occurrence of emerging contaminants. Advances in analytical techniques now allow for the monitoring of emerging contaminants at very low concentrations with the potential to cause harmful ecotoxicological effects. Therefore, we provide the first critical assessment of the current state of knowledge about chemical exposure in waters of the Southern African Developmental Community (SADC). We achieved this through a comprehensive literature review and the creation of a database of chemical monitoring data. Of the 59 articles reviewed, most (n = 36; 61.0%) were from South Africa, and the rest were from Botswana (n = 6; 10.2%), Zimbabwe (n = 6; 10.2%), Malawi (n = 3; 5.1%), Mozambique (n = 3; 5.1%), Zambia (n = 2; 3.4%), Angola (n = 1; 1.7%), Madagascar (n = 1; 1.7%), and Tanzania (n = 1; 1.7%). No publications were found from the remaining seven SADC countries. Emerging contaminants have only been studied in South Africa and Botswana. The antiretroviral drug ritonavir (64.52 µg/L) was detected at the highest average concentration, and ibuprofen (17 times) was detected most frequently. Despite being the primary water source in the region, groundwater was understudied (only 13 studies). High emerging contaminant concentrations in surface waters indicate the presence of secondary sources of pollution such as sewage leakage. We identify research gaps and propose actions to assess and reduce chemical pollution to enable the SADC to address the Sustainable Development Goals, particularly Goal 3.9, to reduce the deaths and illnesses from hazardous chemicals and contamination. Environ Toxicol Chem 2022;41:382–395. © 2022 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.

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Pharmaceuticals and Personal Care Products in the Aquatic Environment: How Can Regions at Risk be Identified in the Future?

Wilkinson,

Thornhill,

Oldenkamp

et al. 2023

Enviro Toxic and Chemistry

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Pharmaceuticals and personal care products (PPCPs) are an indispensable component of a healthy society. However, they are well established environmental contaminants, and many can elicit biological disruption in exposed organisms. It is now a decade since the Society of Environmental Toxicology and Chemistry (SETAC) published its landmark review of PPCPs in the environment (Boxall et al., 2012). Here we discuss key research priorities for the next 10 years with an aim on how regions where PPCPs pose the greatest risk to environmental and human health, either now or in the future, can be identified. Specifically, we discuss why this problem is of importance and review our current understanding of PPCPs in the aquatic environment. Foci include PPCP occurrence and what drives their environmental emission as well as our ability to both quantify and model their distribution. We highlight critical areas for future research including the involvement of citizen science for environmental monitoring and using modelling techniques to bridge the gap between research capacity and needs. As prioritisation of regions in need of environmental monitoring is needed to assess future/current risk, we also propose four criteria with which this may be achieved. Applying these criteria to available monitoring data we narrow the focus on where monitoring efforts for PPCPs are most urgent. Specifically, 19 cities across Africa, Central America, the Caribbean, and Asia were highlighted as priorities for future environmental monitoring and risk characterisation. Together, this informs our suggestion of four priority research questions for the next 10 years.

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An Automated Methodology for Non-targeted Compositional Analysis of Small Molecules in High Complexity Environmental Matrices Using Coupled Ultra Performance Liquid Chromatography Orbitrap Mass Spectrometry

Cited by 24 publications

References 62 publications

Chemical composition of secondary organic aerosol particles formed from mixtures of anthropogenic and biogenic precursors

Chemical composition of secondary organic aerosol particles formed from mixtures of anthropogenic and biogenic precursors

Emerging contaminant exposure to aquatic systems in the Southern African Development Community

Pharmaceuticals and Personal Care Products in the Aquatic Environment: How Can Regions at Risk be Identified in the Future?

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