Seth Newton

International Conference on Non-Target Screening – Accepting Abstracts until May 31, 2023

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The International Conference on Non-Target Screening (ICNTS 23) is coming up later this year. If you are involved with non-targeted analysis (NTA or NTS), you don’t want to miss this! Click here to visit the official website.

ICNTS will be held in Erding, Germany (near Munich) October 16-19, 2023. Abstracts for talks and posters are accepted until May 31 and later poster submissions are accepted until August 31.

BP4NTA’s very own co-chair, Christine O’Donnell, will give a keynote about BP4NTA on Day 4 in a session titled “NTS Harmonization and Reporting Strategies”.

Other session topics include:

  • Computational Mass Spectrometry
  • NTS in Metabolomics
  • NTS in Foodomics
  • GC-MS goes NTS
  • NTS in Health Care, Doping and Forensics
  • Commercial NTS Solutions by GC-(MS(/MS)
  • Soft Ionization in NTS
  • Ion Mobility in NTS
  • NTS in Environmental Analysis
  • Commercial NTS Solutions by LC-(MS(/MS)
  • Special session organized by the ‘FA Non Target Screening’ (German Water Chemistry Society)

BP4NTA Member Proposes Session for SETAC North America on PFAS Measurement Challenges

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Measurement challenges and how to tackle them: Per and Polyfluoroalkyl Substances (PFAS) and other Contaminants of Emerging Concern (CEC)

Jacqueline Bangma(1), Helmer Jonathan Korb(2), Lilit Ispiryan(3), and Jessica Lynn Reiner(4)

(1) U.S. Environmental Protection Agency, Durham, NC; (2) Sales / Applications, iChrom Solutions; (3) Applications Development, Axel Semrau, Germany, (4) National Institute of Standards and Technology

Chemical measurements are at the foundation of understanding the presence of contaminants of emerging concern (CEC) in the environment, and quantifying CEC concentrations in both the environment and model systems are key to understanding their associated toxicology. However, the detection of many CECs in environmental matrices can lead to unique measurement challenges that, if not recognized, can lead to falsely inflated or deflated measurements. Measurement challenges can arise from numerous sources depending on the field in question. Some examples of challenges from analytical chemistry include matrix suppression, matrix interferences, and in-source artifacts. Recently, investigations of PFAS in biological (e.g. muscle tissue, serum, placenta) and environmental matrices (e.g. groundwater, landfill leachate, food products) have identified several instances of analytical interferences where compounds interfere with quantitation of both short (e.g. PFBA and PFPeA) and long chain PFAS (e.g. PFOS and PFHxS) using low-resolution targeted mass spectrometry. Therefore, the focus of this session is to highlight, and share known and potentially unknown instances of PFAS and CEC measurement challenges with the wider scientific community. In addition, this session hopes to highlight methodologies that can help address measurement challenges including but not limited to analytical set-up (e.g., automated online SPE coupled with LC-MS/MS, adjustments to chromatography conditions, and monitoring for additional transitions).  Authors encourage submissions from the mass spectral field, but also encourage submissions relating to other fields that may experience measurement challenges in some form (e.g. lab-based bioassays) related to CECs. This session will allow researchers to share experiences, foster collaboration, increase awareness of measurement challenges and how to address them across the scientific community.

BP4NTA Member Natalia Soars Quinete to Chair Session at ISES

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Title: Beyond Legacy PFAS: Human Exposure to Novel PFAS and PFAS Mixtures

Chairs:

Carrie McDonough, Carnegie Mellon University Department of Chemistry

Natalia Soares Quinete, Florida International University, Department of Chemistry

Amina Salamova, Rollins School of Public Health, Emory University

Per- and polyfluoroalkyl substances (PFAS) are a compound class comprised of thousands of fluorinated organic compounds that are extensively used in various industrial and consumer applications such as water-, grease-, and stain-repellents, surfactants, and lubricants. Perfluorooctanoic acid (PFOA) and perfluorooctane sulfonic acid (PFOS), commonly referred to as legacy PFAS, have been widely used since the 1940s. However, their manufacturing and use have been regulated over the last two decades due to their persistence, bioaccumulation, and toxicity to wildlife and humans. As a result of these restrictions, other PFAS have become more widely used and are now being discovered and measured in environmental samples and human tissues due to advances in analytical chemistry (e.g., non-targeted analysis). Legacy PFAS are known to be widespread in human blood but accumulation of novel PFAS in human fluids and tissues is incipient and much remains to be learned about human exposure, toxicokinetics, and effects for these novel compounds. This symposium focuses on human exposure to PFAS of emerging and immediate concern and progress towards a more comprehensive understanding of total PFAS body burden, and will not include discussions of only “legacy” PFAS (PFOS and PFOA). In addition, research using innovative approaches to characterize the PFAS exposome elucidating human health outcomes from environmental exposure would be of interest.

BP4NTA Researchers Propose SETAC Sessions

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If you plan to attend the Society of Environmental Toxicology and Chemistry (SETAC) 44th annual North America Meeting in Louisville, Kentucky this November, look out for the following sessions proposed by some of our members:

Title: Advances to address challenges in Non-targeted Analysis for Environmental Risk Assessment

Chairs: Natalia Quinete, Juliane Brown, Ruth Marfil-Vega and Gabby Black.

The topics in this session will include studies aimed at improving the reliability, reproducibility, and understandability of NTA methods and results through the application of NTA for the identification of organic contaminants in various environmental sample types (soil, water, air, etc.); fate and transport studies; pollution source identification; efficacy evaluation of environmental remediation efforts by NTA; development of NTA methods, workflows, and tools for ERA; quantitative NTA (qNTA), and uses of NTA for risk assessment of “unknown” compounds.

The Special Issue “Analytical Strategies in Molecular Food, Environmental and Biomedical Screening” in the journal ‘Molecules’ is now open for submissions

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The Special Issue “Analytical Strategies in Molecular Food, Environmental and Biomedical Screening” in the MDPI journal ‘Molecules’ uses the SRT tool for authors and editors if it comes to a manuscript submission containing the topic non-target screening.

https://www.mdpi.com/journal/molecules/special_issues/GB65A1Z15E

Now available: New BP4NTA publication about current options for performance assessment of HRMS NTA methods!

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BP4NTA members Christine M. Fisher, Katherine T. Peter, Seth R. Newton, Andrew J. Schaub, and Jon R. Sobus recently published an article titled “Approaches for assessing performance of high-resolution mass spectrometry-based non-targeted analysis methods” in the journal Analytical and Bioanalytical Chemistry. Although NTA methods using HRMS yield valuable and rich datasets, it is challenging to assess overall performance of these methods given that the goals and approaches vary greatly between studies. This article begins to tackle this challenge by describing existing options for assessing overall NTA method performance for three types of results that can be used in stakeholder decision making: classified samples, identified chemicals, and quantified chemical concentrations. In each case, important caveats, gaps, and areas for improvement are highlighted. The authors intend this article as a starting point for continued development of harmonized NTA performance assessments and hope the discussion motivates fellow researchers to address identified gaps. The article is available (open-access) for all interested readers at this link!

Citation: Fisher, C.M., Peter, K.T., Newton, S.R., Schaub, A.J., Sobus, J.R. Approaches for assessing performance of high-resolution mass spectrometry–based non-targeted analysis methods. Anal Bioanal Chem (2022). https://doi.org/10.1007/s00216-022-04203-3

JESEE Call for Papers: Exposomics Using Non-Targeted Analysis

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Exposomics is the study of all exposures over the course of a lifetime, including chemical and non-chemical, intentional and not. Targeted analytical techniques are a poor match for such “all exposures” as they are limited to a narrow chemical space. Non-targeted analysis (NTA) techniques provide a wider potential chemical space, with a goal to identify all chemicals in a sample. NTA science continues to evolve through harmonization of methods and approaches, standard setting, performance benchmarking, and development of analytical and computational tools and databases. Such efforts increase the confidence in and usability of NTA data for regulatory and epidemiology applications. Application of mass spectrometry coupled with separation techniques to solve environmental, health, consumer product, food, and forensic problems via NTA is rapidly increasing.

Journal of Exposure Science and Environmental Epidemiology (JESEE) publishes research that integrates exposure knowledge with information from across scientific disciplines to contribute solutions for the most pressing environmental and public health concerns. 

As such, the Special Topic Editors Drs. Elin Ulrich and Benjamin Place would like to invite submissions for a forthcoming special issue Exposomics Using Non-Targeted Analysis.

Submissions should focus on the understanding and use of non-targeted analysis for exposomic research: studying environmental exposures and/or their effects on development, health, and disease. All authors and reviewers for this special topic are encouraged to use the non-targeted analysis study reporting tool (https://nontargetedanalysis.org/srt/) for the evaluation of the submitted NTA studies.

 
JESEE special focus issues are collections of articles on key topics identified by the editors. Articles are published AOP as they are accepted. Submission does not guarantee acceptance and all manuscripts will be privy to editorial discretion and peer review. For pre-submission inquiries, please contact the journal editorial office at jesee@us.nature.com.

Submissions should also:

  • Adhere to the JESEE Instructions for Authors
  • Be submitted to the journal on or before October 30, 2022
  • Include a note in the cover letter that the submission is for the Exposomics using NTA special issue

As a JESEE author, you can expect the following:

  • Turnaround to first decision of 4-5 weeks
  • Full and swift indexing of content in MEDLINE/PubMed
  • Article deposition to PMC in accordance with your funder mandates
  • Permanent viewing access to article for sharing with colleagues or on social media
  • Daily updated article-level metrics on your content
  • Wide exposure to professionals in a wide range of environmental and public health disciplines.

We look forward to seeing your work!

Abstract Submission For #Nontarget2022 Is Now Open

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The program committee is excited to announce that the Nontarget Analysis for Environmental Risk Assessment Focused Topic Meeting or #Nontarget2020 will be held in person from 22–26 May 2022 in Durham, North Carolina. Submit an abstract about research related to nontarget screening approaches, including analytical technology, application in field studies and implementation in risk assessment before the 26 January deadline. 

BP4NTA publishes manuscript introducing the NTA Study Reporting Tool (SRT)

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BP4NTA is excited to announce the publication of an article in Analytical Chemistry entitled “The Non-Targeted Analysis Study Reporting Tool (SRT): A Framework to Improve Research Transparency and Reproducibility”!

Why did BP4NTA develop the SRT?

Over the past few years, the BP4NTA working group has developed reference content about NTA study design, results reporting, and quality assurance. During this effort, BP4NTA members recognized a lack of universally accepted reporting standards for NTA studies that use mass spectrometry. This lack of reporting standards hinders transparency and reproducibility, makes consistent reviewing of NTA studies and proposals difficult, and is a barrier for new NTA researchers. The SRT was created to address this gap and provide a multi-disciplinary tool to the NTA community for assessing the quality of NTA study reporting.

What is the SRT?

The SRT is a living framework and evaluation rubric for assessing the quality of reporting in NTA studies. The SRT is organized by overarching NTA study chronology (with a structure of sections, categories, and sub-categories), with assigned scores and accompanying rationales based on the reporting quality in each sub-category. The SRT is available as a stand-alone, downloadable and fillable PDF or spreadsheet.

The ‘Example Information to Report’ column of the SRT provides representative examples relevant to each sub-category. Importantly, the BP4NTA reference content is organized by the same structure as the SRT, complementing the stand-alone tool and serving as a valuable informational resource for both new and experienced NTA researchers and reviewers.

The SRT uses a hybrid scoring system with combined color-coded and numerical scoring metrics. We note that the SRT is not intended to evaluate research quality/scientific merit, instead focusing on assessment of reporting quality. The ‘Rationale’ column of the SRT offers a space for reviewers to explain the assigned score for each sub-category, in keeping with typical peer review.

What is the manuscript about?

The article describes the development and intended uses of the SRT, presents the results of an evaluation that used recently published NTA studies to assess SRT efficacy, and highlights NTA reporting areas that need immediate improvement based on the evaluation results.

During the SRT evaluation, 11 reviewers applied the SRT to evaluate the quality of reporting in 8 published manuscripts. Authors of the evaluated papers also performed self-reviews. Overall, our analysis demonstrated that the SRT provides a valid structure to guide study design and manuscript writing, as well as to evaluate NTA reporting quality. Comparison of peer-reviewer and self-assigned scores indicated that SRT use for self-evaluation will strengthen reporting practices. 

Results also provided insight regarding current reporting practices. We observed high scores in the three Study Design sub-categories and the Chromatography and Mass Spectrometry methods sub-categories, indicating good existing reporting practices. On the other hand, Analytical Sequence, Data Processing & Identification, and the two QA/QC sub-categories consistently received low scores across the 8 evaluated papers, indicating that reporting improvements are needed in the field. Our evaluation particularly highlighted the need to define and implement universal best practices for NTA QA/QC.

Check out the full study at:

https://doi.org/10.1021/acs.analchem.1c02621

How can you use the SRT?

The SRT can be used by researchers as a study design tool and during manuscript/proposal writing, as well as during manuscript/proposal review to inform editors and decision-makers. Although the manuscript presents a static version of the SRT, integration with the BP4NTA website allows continued evolution as the NTA research community’s needs change.

For editors: The spreadsheet version of the SRT (downloadable at the link below) has a plotting functionality that enables quick visual comparison of multiple reviewer scores! We hope this facilitates use of the SRT results during the peer-review process.

To access downloadable PDF and spreadsheet versions of the SRT, head to:

www.nontargetedanalysis.org/SRT

If you use the SRT, please cite:

Katherine T. Peter, Allison L. Phillips, Ann M. Knolhoff, Piero R. Gardinali, Carlos A. Manzano, Kelsey E. Miller, Manuel Pristner, Lyne Sabourin, Mark W. Sumarah, Benedikt Warth, Jon R. Sobus. The Non-Targeted Analysis Study Reporting Tool (SRT): A Framework to Improve Research Transparency and Reproducibility. Analytical Chemistry, 2021. DOI: 10.1021/acs.analchem.1c02621

If you need additional information about a given sub-category or terminology, access the accompanying reference content (www.nontargetedanalysis.org/reference-content) and glossary (www.nontargetedanalysis.org/glossary).

Send BP4NTA your feedback about the SRT!

Questions about the SRT? Ideas to improve the SRT? Interested in implementing the SRT as part of the editorial and peer-review process at your journal? Submit comments via the portal at www.nontargetedanalysis.org/SRT!

New Dates for SETAC’s NTA Focused Topic Meeting

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The meeting will be held May 22-26, 2022 in Durham, North Carolina.

Find more information on the meeting webpage: https://nta.setac.org/

Scope of the meeting (from the meeting’s webpage):

More than 159 million substances are currently listed in Chemical Abstract Service, the world’s largest chemical database, with a large proportion being synthetic organic compounds. Around 15,000 substances are added each day, and this rapid growth is likely to continue. Traditional approaches for identifying contaminants in the environment are poorly equipped to address the rapid and continual introduction of new chemicals in commerce. Nontarget analysis surmounts previous limitations by providing a dynamic, reproducible and high-throughput approach for generating detailed information on chemicals in the environment, which can enable informed decision-making and management. The goal of this meeting is to move nontarget screening and its application forward in the context of environmental assessment by involving stakeholders from all sectors.

The meeting is specifically designed to allow for:

  • Interaction among researchers from different disciplines, including chemical analysis, (eco-)toxicology, environmental chemistry and chemo-informatics, to develop a science-based framework for identification and prioritization of unknown chemicals that covers both their presence and effects in the environment.
  • Strategizing between researchers who carry out experimental, lab- or field-based research on nontarget screening and transformation products identification with computer scientists and modelers to attune data needs and data generation strategies with a goal to develop evaluation tools
  • International collaborations between scientists from research settings and scientists and stakeholders from industry and regulatory bodies involved in compound registrations and regulations to discuss the practical applicability of the science

The meeting will have a mixed format with keynote lectures, oral and poster presentations, and breakout discussion and demonstration groups. The meeting will intensely cover nontarget screening approaches, from the analytical technology, to application in real-field studies and implementation in risk assessment. The meeting will include three main topics:

  • Frontiers in nontarget screening: Instrumentation, data evaluation and application to monitoring the water environment
  • Identifying transformation products and metabolites formed in biological and technical systems
  • Tools to prioritize identification: Statistics, exposure indices, toxicity, fate modeling

Attendees will be asked to participate in breakout groups to demonstrate open-source tools to identify unknowns, discuss prioritization tools and exchange data on unknowns.

A diverse program committee has been selected for their expertise in their respective areas.