NORMAN digital sample freezing platform: A European virtual platform to exchange liquid chromatography high resolution-mass spectrometry data and screen suspects in “digitally frozen” environmental samples

Alygizakis, Nikiforos; Oswald, Peter; Thomaidis, Nikolaos S.; Schymanski, Emma L.; Aalizadeh, Reza; Schulze, Tobias; Oswaldova, Martina; Slobodnı́k, Jaroslav

doi:10.1016/j.trac.2019.04.008

Cited by 111 publications

(80 citation statements)

References 33 publications

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“…In this context the Digital Sample Freezing Platform [26] is a key tool developed by NORMAN to support suspect and non-target screening. This novel technology allows the storage of thousands of high-resolution mass spectra (fingerprints) of all chemicals, metabolites and transformation products detected in each of the analysed samples.…”

Section: Rationalementioning

confidence: 99%

The NORMAN Association and the European Partnership for Chemicals Risk Assessment (PARC): let’s cooperate!

et al. 2020

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The Partnership for Chemicals Risk Assessment (PARC) is currently under development as a joint research and innovation programme to strengthen the scientific basis for chemical risk assessment in the EU. The plan is to bring chemical risk assessors and managers together with scientists to accelerate method development and the production of necessary data and knowledge, and to facilitate the transition to next-generation evidence-based risk assessment, a non-toxic environment and the European Green Deal. The NORMAN Network is an independent, well-established and competent network of more than 80 organisations in the field of emerging substances and has enormous potential to contribute to the implementation of the PARC partnership. NORMAN stands ready to provide expert advice to PARC, drawing on its long experience in the development, harmonisation and testing of advanced tools in relation to chemicals of emerging concern and in support of a European Early Warning System to unravel the risks of contaminants of emerging concern (CECs) and close the gap between research and innovation and regulatory processes. In this commentary we highlight the tools developed by NORMAN that we consider most relevant to supporting the

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Section: Rationalementioning

confidence: 99%

The NORMAN Association and the European Partnership for Chemicals Risk Assessment (PARC): let’s cooperate!

et al. 2020

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“…Recently, NORMAN ran a suspect screening of mass spectrometric raw data from environmental samples for a list of REACH chemicals provided by the European Chemicals Agency. The resulting subst ance hits of many chemicals call for further exploration to support the evaluation process of these chemicals [20]. However, evaluating suspect screening results is not trivial.…”

Section: Nts Can Support Environmental and Chemical Legislation (Itemmentioning

confidence: 99%

“…This type of sharing is already in place within the natural products community (Global Natural Products Social Molecular Networking, GNPS, [30]). NORMAN has started compiling data from various projects in a Digital Sample Freezing Platform (DSFP) [20]. This platform has been used to screen mass spectrometric data for REACH chemicals in cooperation with the European Chemicals Agency.…”

Section: Future Needs: Infrastructures and Databases (Item 4)mentioning

confidence: 99%

High resolution mass spectrometry-based non-target screening can support regulatory environmental monitoring and chemicals management

et al. 2019

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Non-target screening (NTS) including suspect screening with high resolution mass spectrometry has already shown its feasibility in detecting and identifying emerging contaminants, which subsequently triggered exposure mitigating measures. NTS has a large potential for tasks such as effective evaluation of regulations for safe marketing of substances and products, prioritization of substances for monitoring programmes and assessment of environmental quality. To achieve this, a further development of NTS methodology is required, including: (i) harmonized protocols and quality requirements, (ii) infrastructures for efficient data management, data evaluation and data sharing and (iii) sufficient resources and appropriately trained personnel in the research and regulatory communities in Europe. Recommendations for achieving these three requirements are outlined in the following discussion paper. In particular, in order to facilitate compound identification it is recommended that the relevant information for interpretation of mass spectra, as well as about the compounds usage and production tonnages, should be made accessible to the scientific community (via open-access databases). For many purposes, NTS should be implemented in combination with effectbased methods to focus on toxic chemicals. which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.

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“…In order to account for a wider range of possible chemical compounds, the use of high resolution mass spectrometry (HR-MS), including bioinformatic infrastructures have gained momentum in the field of non-targeted pollutant screening [16][17][18][19][20][21][22][23][24] . HR-MS, such as direct infusion Electro Spray Ionization (ESI) Fourier-transform ion cyclotron resonance (FT-ICR) MS and orbital ion traps (orbitrap) have also been widely applied to analyze dissolved organic matter (DOM) composition in biogeochemical contexts [25][26][27] .…”

Section: Introductionmentioning

confidence: 99%

“…Hence its presence in such a wide range of environments and as potential contaminant is of little surprise and its transfer to, and presence in, aquatic environments has been described in multiple studies70 . Nevertheless, the detection of DEET and the other xenobiotics, as well as putative degradation products identified in this study, offers an effective example of how our data analysis pipeline and repository scale meta-analysis can assist in prioritizing, contextualizing, and tracking the sources of anthropogenic compounds and complement other community efforts such as NORMAN24 . It is important to point out, that MASST searches are inherently biased to environments and samples types that are present in datasets in the public domain…”

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confidence: 96%

Non-targeted tandem mass spectrometry enables the visualization of organic matter chemotype shifts in coastal seawater

Petras¹,

Minich²,

Cancelada³

et al. 2020

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Anthropogenic pollutants inundate marine ecosystems as human population growth and urbanization rapidly increase along the coast. The analytical methods applied to detect anthropogenic imprints in coastal seawater are historically aimed at measuring and monitoring a restricted number of compounds. More recently applied non-targeted approaches are typically still limited by spectral and structure library coverage. To prioritize anthropogenic impacts in marine systems beyond compounds present in libraries and suspect lists, we applied non-targeted liquid chromatography tandem mass spectrometry in combination with molecular networking. We integrated an advanced data analysis pipeline that allows scalable comparison of chemotypes between samples in addition to expanded compound annotation using molecular networking. Using this workflow, we explored the chemical impacts of a major rain event in January 2018 in coastal San Diego, USA in a total of 120 samples. We detected 4384 ion features and could annotate 92 MS/MS spectra by spectrum library matching of which 40 annotations were putative xenobiotics. The observed seawater chemotype shifted significantly after the rain event. Molecular drivers of this shift could be attributed to multiple anthropogenic compounds, such as pesticides (Imazapyr and Isoxaben), cleaning products (Benzyl-tetradecyl-dimethylammonium) and chemical additives (Hexa(methoxymethyl)melamine). Expanding the search of identified xenobiotics to other public tandem mass spectrometry datasets, we could further contextualize their possible origin and show their potential importance in other ecosystems. Ultimately, the mass spectrometry and data analysis pipelines applied here offer a scalable framework for future molecular mapping and monitoring of marine ecosystems, which we hope will contribute to a more deliberate assessment of how chemical pollution impacts marine environments.<br>

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NORMAN digital sample freezing platform: A European virtual platform to exchange liquid chromatography high resolution-mass spectrometry data and screen suspects in “digitally frozen” environmental samples

Cited by 111 publications

References 33 publications

The NORMAN Association and the European Partnership for Chemicals Risk Assessment (PARC): let’s cooperate!

The NORMAN Association and the European Partnership for Chemicals Risk Assessment (PARC): let’s cooperate!

High resolution mass spectrometry-based non-target screening can support regulatory environmental monitoring and chemicals management

Non-targeted tandem mass spectrometry enables the visualization of organic matter chemotype shifts in coastal seawater

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