BP4NTA

Welcome to BP4NTA!

We’re excited to share our first quarterly BP4NTA newsletter! Did you happen to miss a presentation? Come a few minutes late to a business meeting? We’ve got you covered. Each quarter, we’ll summarize BP4NTA happenings and deliver them right to your inbox for you to read at your leisure in your free time (because we all have plenty of that, right?). Articles will feature interviews with BP4NTA members, highlight NTA-related projects, let you know about upcoming conferences and presentations, share recent publications, and advertise ongoing BP4NTA efforts. We hope you enjoy it!

Announcements

BP4NTA is happy to announce that Dr. Katherine T. Peter is the first ever “BP4NTA Outstanding Service Award” recipient, for her exemplary contributions to the group. Kathy’s innovative ideas, widely utilized products, and unparalleled leadership continue to profoundly impact the BP4NTA working group and the entire NTA community.

The ability for BP4NTA to successfully achieve the group’s goals has always been dependent on voluntary contributions from its members. To formally recognize an outstanding BP4NTA member who has developed ideas for innovative products, led planning and development meetings, produced BP4NTA products of exceptionally high quality and impact, promoted BP4NTA activities and products via internal and external outreach, and conducted all activities while maintaining a respectful, professional, and inclusive environment, Christine and Ruth (as BP4NTA co-chairs) have established the annual “BP4NTA Outstanding Service Award.” We look forward to recognizing other outstanding BP4NTA members in the coming years!

Congratulations Kathy!

Who we are: A little bit more about Christine, one of our BP4NTA Co-Chairs

Christine Fisher (O’Donell) and Ruth Marfil-Vega have been BP4NTA Co-chairs since the summer of 2021. Here you can learn more about Christine.

Tell us about your background and current job.

A: I am a mass spectrometrist by training and mass spectrometry has been the common thread in all my previous research and positions. My Ph.D. research (Purdue University under Scott McLuckey; 2015) focused on developing/modifying instrumentation to study peptide and protein structure. As a Senior Scientist at Merck (2015-2017), I provided analytical support for small molecule drug candidates, including impurity identification, fate, and removal throughout the synthesis of a drug. I am currently a Chemist at the FDA in the Center for Food Safety and Applied Nutrition where I use high-resolution mass spectrometry NTA approaches for food safety applications (2017-present).

What is the importance of your research and/or what is the relationship/relevance of your work to NTA?

A: My current research focuses on developing, implementing, and assessing the quality of NTA methods for the analysis of foods and other really complex sample matrices. We use NTA to screen foods for potential chemicals of interest and to help quickly identify the responsible chemical(s) in cases where there are known issues with a sample but the cause is unknown. It’s rewarding to work on interesting projects that also benefit human health. Given that we test our approaches on complex and diverse matrices, these approaches can also be applied in a variety of other fields using NTA. For example, I am currently working toward a more broadly available non-targeted standard mixture that the general NTA community can use to develop models and test methods and processing tools.

Do you name your instruments, servers/computers? Why did you choose this name?

Sometimes we do! My favorite: In graduate school, the main instrument I used was called the “Dueling Trap” because it had two, opposing sources to enable ion/ion reactions in a 3D ion trap. My lab-mate in graduate school wrote a song to go with it, set to the tune of “Wake Me Up Before You Go-Go”, where the song began with “Dueling Trap…snap…snap…”. This instrument was also wrapped in insulation for temperature dependent studies, earning it the nickname “Bo Peep.”

How have you benefitted from being part of the BP4NTA Community or your role within BP4NTA?

A: Where do I start?! Being an active member and Co-Chair for BP4NTA has given me the opportunity to be a part of building some interesting, challenging, and extremely rewarding tools and resources (e.g., website reference content, NTA performance assessments, etc.). More importantly, these hands-on experiences have helped me expand my network exponentially and given me the opportunity to directly work with and learn from colleagues from diverse fields and across the globe. I have already been able to leverage this network for collaborations and advice, and I anticipate I will continue to benefit from this throughout my career!

Besides learning more about NTA, this experience has given me the opportunity to lead a large, diverse group of people. When I first started as Co-Chair, I was relatively new to NTA and I had only held a few, much smaller, leadership roles…who was I to lead a group of ~100 people (which has since grown to ~300 people!), many of which were already experts in NTA?! I decided to take the leap and I am so glad I did. I am significantly more confident and comfortable giving presentations, leading/speaking up in meetings, sharing my ideas, asking questions, receiving constructive feedback, etc. These experiences have positively impacted all my professional (and personal) interactions, collaborations, etc. The other leaders and active members in this group have been extremely supportive and collaborative by sharing their knowledge, experience, feedback, and bright ideas, which has made it much easier for me to be successful in this role. I truly consider it an honor to have been able to work with such a strong team of talented people through BP4NTA. Thank you all!

What would be your top choice for a BP4NTA initiative?

A: Do I have to pick just one?! Widely accessible standard mixture(s) for assessing the quality of NTA methods and tools: known standard mixtures are critical for establishing recommendations for performing NTA, which this group is actively working toward. I have previously leveraged the BP4NTA network to obtain feedback on what an NTA standard mixture should look like and how it could be used. BP4NTA has also helped me find potential collaborators from chemical vendors and NIST to help brainstorm the best ways to achieve a commercially available standard mixture. I think there are additional ways that BP4NTA can help with this effort, so stay tuned!

Job Announcements

Are you looking for a new challenge in NTA? We want to help! Check out job opportunities on various platforms and social media!

https://www.facebook.com/groups/bp4nta/
https://nontargetedanalysis.org/category/jobs/
https://twitter.com/BP4NTA
https://www.facebook.com/groups/bp4nta
BP4NTA General Channel

If you have a job position that you need to post, please email: bp4nta@gmail.com

What have we been doing? BP4NTA Committee highlights

Publications and Journal Outreach
Leaders: Natalia Soares Quinete (nsoaresq@fiu.edu) & Gabby Black (gpblack@usgs.gov)

Purpose: Coordinate interactions with journal editors and professional societies to:
1) identify opportunities to disseminate BP4NTA products and NTA-focused content and
2) learn approaches by like-minded organizations used for products’ review.

Publish quarterly Newsletter!
Ongoing discussion regarding BP4NTA affiliated products (e.g., chemical space concept/paper) versus BP4NTA stamp/sanctioned products – review process is open to all members (e.g., SRT), formal review process for sanctioned products under development.
Open Source PFAS NTA Tools Review Paper (offshoot from committee to group) – underway

Stakeholder Outreach Committee
Leaders: Sara Nason (sara.nason@ct.gov) & Yong-Lai Feng (yong-lai.feng@canada.ca)

Purpose: Identify challenges in broader adoption of NTA and prioritize the tools and resources BP4NTA develops to address those challenges.

Stakeholder outreach: recruitment polls related to identifying drivers and roadblocks to using non-targeted analysis data.
Long-term NTA products: credentialing procedures, reference NTA materials, reference NTA methods, Educational and training resources (workshops, conferences, webinars, NTA fact sheets, videos), performance criteria

Website Committee
Leaders: Sara Nason (sara.nason@ct.gov) & Seth Newton (newton.seth@epa.gov)

Purpose: Maintain and manage BP4NTA website and social media accounts with ongoing updates, job postings, etc.

Members can request their NTA job postings be added to the BP4NTA job board!
Content: About BP4NTA, Become a Member, News, Jobs, NTA Study Reporting Tool (SRT), ChemSpace Tool, Reference Content (Study design, data acquisition, data processing and analysis, data outputs, QA/QC metrics, glossary), and Additional Resources (Literature Library, NTA Software Tools, Online Databases and Libraries, Events and Organizations, Mass Spectrometry Vendors)

External Affiliations Committee
Leaders: Elin Ulrich (ulrich.elin@epa.gov) & Stephan Baumann (stephan_baumann@agilent.com)

Purpose: Network and interact with other organizations and groups with similar or related efforts, including professional societies (SETAC, ACS, ASMS) or NTA relevant organizations (mQACC (Metabolomics Quality Assurance and Quality Control), NORMAN).

Help match outside requests for support with BP4NTA volunteers
Bring opportunities for collaboration
Official Name Change, June 2023 (after member vote): Best Practices for Non-Targeted Analysis
BP4NTA affiliation – after inquiries to various professional societies (SETAC, ASMS, ACS), a 501(c)3 nonprofit or LLC (limited liability corporation) option, or government affiliated science organization (no mechanism), BP4NTA is applying to be come a 501(c)3 nonprofit organization. Voting on member dues has completed. Next steps to be determined.

Technical Committees: self-governing, voluntary, leadership structure self-determined

Study Planning Tool (SPT)
Leader: Ben Place

Purpose: Developing tool to provide standardized guidance on designing non-targeted analysis studies to address information gap. Without proper planning and quality control data may not be applicable for purpose.

Questions will prompt user to consider impact of study design decisions on result quality (i.e., glanks, sample pools, replicates, etc.).
Flexible for different purposes, exportable SOP based on responses in tool, aligned with SRT
Currently under development.

PFAS Technical Committee
Leaders: Jacqueline Bangma & TBD

Purpose: Engage with BP4NTA members and stakeholders on techniques, resources, tools, and challenges for non-targeted analysis of per- and polyfluoroalkyl substances (PFAS) and develop resources and products for members to support robust NTA PFAS analysis.

New committee (August 2023) just getting underway.

Study Reporting Tool (SRT) Committee
Leaders: Kathy Peter (ktpeter@uw.edu), Allison Phillips (phillips.allison@epa.gov), & Andrew McEachran (andrew.mceachran@agilent.com)  

Purpose: Develop tool to address the lack of accepted reporting standards as well as lack of reproducibility and best practices for NTA

Successfully rolled out fillable PDF and Excel versions of tool for download (online)
Provided detailed reference content that aligns with SRT (online)
Informational and instructional videos demonstrate how the SRT can be used (online)
SRT manuscripts: Peter & Phillips et al., Analytical Chemistry, 2021, Standardizing non-targeted analysis reporting to advance exposure science and environmental epidemiology (https://doi.org/10.1038/s41370-022-00490-1), Phillips & Peter et al., Advancing SRT usage: J Expo Sci Environ Epidemiol. 2023 (https://doi.org/10.1021/acs.analchem.1c02621)

Performance Assessment
Leaders: Christine Fisher & Kathy Peter

Purpose: Described exisiting options for overall NTA performance assessment and highlighted key caveats and the need for improvements for the NTA community to address.

News: BP4NTA publication about current options for performance assessment of HRMS NTA methods! (https://nontargetedanalysis.org/news/performance-metrics)
Performance Assessment Manuscript: Fisher, Peter, & Newton et al., 2022, Approaches for assessing performance of high resolution mass spectrometry-based non-targeted analysis methods | Anal Bioanal Chem (https://doi.org/10.1007/s00216-022-04203-3)

Chemical Space Tool
Leaders: Gabby Black & Charlie Lowe

Purpose: Proposed a tool that would use various chemometric models to define the chemical space coverage of NTA studies to improve reporting of NTA method capabilities, results, and confidence. [This effort is being continued outside of BP4NTA by EPA.]

News: New publication available: Exploring chemical space in non-targeted analysis (https://nontargetedanalysis.org/news/new-publication-available-exploring-chemical-spacein-non-targeted-analysis)
ChemSpace Manuscript: Black and Lower et al, 2022, Exploring chemical space in nontargeted analysis: a proposed ChemSpace tool | Anal Bioanal Chem (https://doi.org/10.1007/s00216-022-04434-4)

Past BP4NTA meetings presentations

Have you missed a meeting and are you too busy to watch the presentations? We have you covered. Here is a summary of the most important topics!

Date	Presenter/Lead	Topic	Key Points	Key Refs
October 2022	Jon Sobus, EPA	Quantitative Non-targeted Analysis (qNTA): From Data to Decisions	* qNTA needed for risk characterizations. * qNTA with Surrogate Calibrant approaches * Compare naïve vs structure-based methods (with ENTACT data) * Needs more studies with ‘real’ sample data	DOI: 10.1016/j.envint.2021.107011 DOI: 10.1007/s00216-022-04118-z DOI: 10.1007/s00216-022-04203-3
November 2022	Anneli Kruve, Stockholm Univ	quantification of chemicals detected with nontarget LC/HRMS: methods and performance	* 3 approaches: parent-transformation; close-eluting, machine learning * Norman interlab comparisons study * Preliminary result	https://doi.org/10.3390/ molecules26123524
December 2022	Ben Place, NIST	Database Infrastructure for Mass Spectrometry (DIMSpec)	* Controlled metadata * Consistent nomenclature * Spectra quality control * Uncertainty analysis * PFAS NTA Interlab Study * Transferrable to other chemical classes	DOI: 10.1021/jasms.0c00423 DOI: 10.1021/acs.est.2c04273 https://chemdata.nist.gov pfas@nist.gov
February 2023	Anthony Williams, EPA	Accessing Open Mass Spectrometry Data and Analytical Methods using Cheminformatics Approaches (“web app”)	* Web app to search and examine public (a) mass spectra, (b) analytical monographs, (c) methods * Search for all methods that cover a compound or similar/related compounds. * Linkage to NTA Web App
April 2023	Ann Knolhoff & Christine M. Fisher, FDA	Non-Targeted Analysis using LC/HRMS: Factors that Influence Data Output, A Real-Life Case Study, and Lessons Learned	* Large QC mixtures determine whether methods are “fit for purpose” * Pooled QC samples demonstrate NTA reproducibility * Case study of the identification of Atropine in porridge in Uganda	DOI: 10.1007/s00216-022-04434-4 DOI: 10.1021/acs.analchem.0c04036 DOI: 10.1016/j.food.chem.2020.128540 DOI: 10.1021/acs.analchem.5b04208
May 2023	Gyorgy Vas, Intertek	SRT Regulatory Applications. Reporting Analytical Data for Regulatory Submissions: An Industry Snapshot: Implementing the BP4NTA SRT Can Improve Quality of Regulatory Submissions?	* In a comparison of data reports from different labs related to 7 different pharmaceutical products, based on SRT criteria, 6 of those reports were considered deficient, however, 5 of them were accepted based on the conventional standards * Using the SRT in these applications could be an effective strategy to address deficiencies in reporting	DOI: 10.1177/1556264616654055 DOI: 10.17145/rss.22.004
July 2023	Jeremy Koelmel	FluoroMatch and Friends: NTA PFAS Software for Ion Mobility, GC-HRMS PCI and EI, LC-HRMS/MS, All-Ions, and more!	* FluoroMatch Flow automates the entire PFAS-NTA workflow * FluoroMatch and LipidMatch visualization platforms improve data visualization, screening, and various analytical tools * New IonDecon was created for DIA (All Ions) data, and it can be used for non-PFAS work too! * PFAS libraries are expanding to include biotransformation product MS/MS spectral libraries and predicted in silico MS/MS for EPA PFAS list * GC-PFAS workflow schema is proposed	DOI: 10.1021/acs.est.1c04031 DOI: 10.1021/acseswater.1c00168 DOI: 10.1039/C9EM00402A

What is coming next…

Attending SETAC North America in Louisville, KY? Meet up with other BP4NTA folks at one of the following sessions or events:

BP4NTA social – Breakfast at Cravings ala Carte, Weds Nov. 15, 7:30-8:30am Jeremy Koelmel and John Bowden’s pre-conference workshop at SETAC NA 2023: PT06 – Non-Targeted PFAS Analysis Using GC and LC-HRMS/MS (confex.com)

NTA Sessions

4.12.T – Identifying and Linking Environmental Exposure to Biological Effects (Alex Chao, Denise MacMillan, Stephan Baumann)
4.23.T – Advances to Address Challenges in Non-targeted Analysis for Environmental Risk Assessment (Natalia Soares Quiente, Ruth Marfil-Vega, Julianne Brown, Gabby Black)
1.03.T – Characterization of Complex Mixtures With New Approach Methodologies (Adam Biales, David Bencic, Tom Purucker)
4.01.T – Advanced Non-Target Analysis, Bioassays/Biosensors and Assessment Tools to Monitor and Respond to Emerging Threats in Wastewater Management (Susan Glassmeyer, Damia Barcelo, Vivane Yargeau, Despo Fatta-Kassinos)

Do you have questions about instruments, software, workflows, ask the NTA community at the NTA Forum: https://nontargetedanalysis.org/forum/

Stay tuned: BP4NTA is going through a reorganization. We will be announcing the newly elected Steering Committee Members at the December meeting, whose terms will start on Jan 1, 2024!

The following session will be held at the South East Regional Meeting of ACS in Durham, North Carolina, October 25-28, 2023:

Title: Data Analysis Workflows for Non Targeted Analysis Studies

Chairs: Alex Chao, Antony Williams

Description: Increasingly, chemical monitoring and characterization studies are shifting towards high resolution mass spectrometry (HRMS) based non-targeted analysis (NTA, also called untargeted analysis or non-targeted screening) approaches which allow discovery of a greater scope of chemicals than traditional targeted methods. By their very nature, NTA approaches generate orders of magnitude greater amounts of chemical feature data; in order to identify the most significant and relevant chemicals present, researchers may perform post-acquisition analyses on NTA data, often via automated methods. These analyses range from retrieving chemical analytical data, metadata, and quantitative structure–activity relationship (QSPR) predictions to support chemical identifications, to performing statistical analyses and/or combining data from parallel studies to support prioritization of chemical features. Topics of interest for this session include (but are not limited to): software analyses, chemical databases, chromatography and spectral predictions, statistical analyses, prioritization of features, machine learning analyses, multi-study data integration (i.e., geospatial, temporal, metabolomics, lipidomics, genomics, transcriptomics, etc.), and applications of approaches on real world NTA data.

2023 BP4TNA Meet Ups!

January Meeting Speaker: Dr. Thomas Metz

SETAC Europe – Advances in high resolution mass spectrometry based non targeted analysis for exposure monitoring &assessment of human and environmental samples

NORMAN guidance paper on non-target screening

Dr. Katherine T. Peter receives the BP4NTA Outstanding Service Award

SERMACS Session on NTA Methods and Applications

SERMACS Session on NTA Data Analysis Workflows

BP4NTA Has Changed Its Name! …kind of

BP4NTA Members Team up with JESEE to Promote the SRT