WORKSHOPS

Workshop Title	Day
Working like a data scientist on Jupyter Organizer(s): Shuzhao Li, shuzhao.li@jax.org Objectives: To train non-programmers to use online Jupyter notebooks (Colab) for data processing, annotation, visualization and analysis. With new tools asari, khipu (regular and isotope data), JMS and pcpfm pipeline. Outcomes: Understanding of data processing and analysis; new toolkit enabled by interactive notebooks.	W 5:45-7
Spatial Isotopic Tracing in Mammalian Tissues Organizer(s): Matthew Merritt, matthewmerritt@ufl.edu; Ramon Sun, ramonsun@ufl.edu Objectives: Detail the workflow for obtaining high quality spatial maps of tracer uptake and metabolism; Data interpretation. Outcomes: Learners enabled to design appropriate tracer based experiments for MALDI Mass Spectrometry Imaging (MSI).	M 4:30-6
Career Development Q&A/Building and Leveraging your Personal Brand to Accomplish your Professional Goals Organizer(s): John Koomen, john.koomen@moffitt.org; Tim Garrett, tgarrett@ufl.edu; Arpana Vaniya, avaniya@ucdavis.edu; Maryam Goudarzi, treasurer@mana.org; Stephanie Bishop, stephanie.bishop@ucalgary.ca; Prasanna Kumaar, pashokkumaar@buckinstitute.org; Khayti Pathak, kpathak@tgen.org; Nicole Prince, reapr@channing.harvard.edu; Goncalo Gouveia, gjgouveia@gmail.com; Erica Forsberg, erica.forsberg@bruker.com Objectives: 1. Discuss Advantages and Disadvantages of Different Career Paths; Provide Alternatives to Academics. 2. Forum Between Corporate Members and Early Career Members. 3. Empower MANA members within the metabolomics community by enhancing their understanding of the significance of personal branding using various platforms, such as social media, professional networks, and industry publications. Develop a personalized action plan to achieve professional goals in the field of metabolomics. Outcomes: 1. Early Career Members and Trainees generate different ideas and strategies for their career paths. 2. Learn about the importance and benefits of industry collaboration in advancing metabolomic research and enhancing career opportunities. They will also be equipped with skills in identifying potential industry partners, assessing compatibility, and understanding the specific needs and priorities of corporate members in metabolomics. 3. Participants will achieve enhanced awareness of the importance and impact of personal branding on their professional lives. They will develop improved communication skills to effectively convey their personal brand through various channels, thereby increasing their visibility and influence within the metabolomics community. Attendees will also gain access to increased professional opportunities, such as leadership roles, collaborative projects, and speaking engagements, by leveraging their personal brand. Additionally, the workshop will facilitate networking and community engagement, allowing participants to build stronger connections within the MANA community and the metabolomics field. Ultimately, attendees will experience boosted confidence and professional growth, empowering them to pursue and achieve their career aspirations more effectively.	T 5:45-7
Metabolic Flux Analysis and Stable Isotope Resolved Metabolomics Organizer(s): Rahul Deshpande, rahulrd14@gmail.com; Bashar Amer, bashar.amer@thermofisher.com; Susan Bird, susan.bird@thermofisher.com Objectives: This workshop is designed to educate participants about metabolic flux analysis and metabolomics using stable isotopes. It will cover the distinctions between these two experiments and outline the fundamental workflows for each approach. For metabolic flux analysis, attendees will start by learning about steady-state fluxes and constructing basic stoichiometric models for their calculation using material balances. They will then explore the use of stable isotope tracers to decipher and quantify metabolic fluxes through crucial metabolic pathways. The users will also learn about metabolomic studies using stable isotopes which aim to look at metabolic differences by quantifying the incorporation of the isotope in key metabolites. The use of an appropriate stable isotope labelled compound for deciphering key biochemical pathways and key analytical strategies for both the workflows will be discussed. They will also be introduced to free and commercially available software used for this analysis. Metabolic flux analysis is computationally intense compared to stable isotope labeling studies. Outcomes: The attendees after the workshop should be able to understand the key differences in the two approaches to study metabolism. They should understand the experimental design of these workflows and appropriate controls to use. They will be familiarized with some key concepts in labeling studies such as isotopomers, isotopologues, natural abundance correction etc. They will also have knowledge on the analytical techniques used for these workflows with the advantages and disadvantages of these. If an attendee wishes to incorporate this workflow in her/his scientific study, this workshop should give her/him the knowledge and tools to start.	T lunch
Overcoming challenges in ISO 15189 for an effective precision and translational medicine implementation. Organizer(s): Yamilé López Hernández (yamile@ualberta.ca) and Sindhu Nair (snair@ualberta.ca) Objectives: This workshop aims to tackle the challenges faced by research laboratories in implementing the ISO 15189 standard, particularly those involved in discoveries that lead to medical innovation. By demystifying the complexities of specific ISO 15189 clauses, the workshop will facilitate a smoother transition for research laboratories towards accreditation, ultimately benefiting the broader healthcare community. This instructional workshop will be divided in two parts. A single presenter will present the challenges in academic research laboratories that analyze clinical samples collected in health institutions. During the second part, the presenter will introduce ISO 15189:2022 and how to implement it in clinical research laboratories. The intent of this workshop is to highlight bottlenecks in ISO 15189:2022 to the metabolomics community and to teach participants practical solutions to clear these bottlenecks for moving metabolomics towards precision medicine. Part 1: Objective 1: Understand the challenges that research laboratories face through practical examples (metabolomics studies conducted with clinical samples) Part 2: Objective 2: Understand why quality management is required in clinical labs Objective 3: Learn on how to implement the clauses of ISO15189 in a clinical research lab environment Objective 4: Learn the major challenges and expert ideas to resolve it Objective 5: Understand about the process flow of how a precision discovery can transition to medical health outcome Outcomes: For research laboratories that transition into diagnostic applications, achieving ISO 15189 accreditation becomes a critical step. ISO 15189 is a comprehensive standard designed to enhance the quality management systems of medical and clinical laboratories, ensuring they meet the rigorous requirements necessary for high-quality medical care. Despite its importance, many research laboratories face significant challenges in implementing ISO 15189, including but not limited to documentation, workload, lack of laboratory safety measures and management support, poor staff motivation, and deficiencies in maintenance and calibration of equipment. Through this workshop, research laboratories will gain valuable insights into the specific challenges of ISO 15189 implementation and acquire practical strategies to overcome them. This will help them in effectively navigating the accreditation process, ultimately improving their operational standards and contributing positively to the healthcare community.	W 5:45-7
AI in NMR Metabolomics Organizer(s): Hamid Eghbalnia, heghbalnia@uchc.edu; Leo Cheng, chenglingleo@gmail.com; Art Edison, aedison@uga.edu; Valerie Copie, vcopie@montana.edu Objectives: NMR spectroscopy is governed by quantum mechanics (QM). Over half a century of research has resulted in a deep understanding of the behavior of NMR-active nuclei in a magnetic field. Until the past decade or so, the computation of accurate NMR spectra required a deep knowledge of QM, which largely excluded non-experts from the powerful tools. Fortunately, much of this situation has changed. Many methods are available to compute NMR chemical shifts and coupling constants, using QM calculations, empirical approximations, or—more recently—artificial intelligence (AI). Complex NMR spectra can now be computed directly using full QM rules or modeled using reasonably accurate approximations. This “computability” of NMR enables unique opportunities in many areas of machine learning (ML). Recent AI/ML approaches have greatly improved spectral analysis with tools to perform jobs such as peak-picking. Computability of NMR, and the ability to compute accurate NMR spectra from QM rules means that the calculation of huge numbers of realistic training sets for ML with known ground truth can be produced with ease. An expanding resource of available experimental NMR data can be used to augment training data, improve ML performance, as well as validate models. Outcomes: Provide an overview of what practitioners need for creating a good ML model Expose metabolomics scientists to the inherent computability of NMR spectra. Introduce accessible tools that can be used to compute NMR data. These will largely be through NMRbox but might also use additional computational resources. Demonstrate new AI/ML tools that can be used today. Demonstrate some approaches that could be used in training future AI/ML metabolomics NMR models.	T 5:45-7
Unveiling the mQACC Living Guidance for QA/QC Best Practices in LC-MS-Based Untargeted Metabolomics Organizer(s): Jonathan Mosley, mosley.jonathan@epa.gov; Dajana Vuckovic, dajana.vuckovic@concordia.ca Objectives: 1. To disseminate findings from the mQACC Best Practices Working Group’s extensive community engagement efforts to establish best practices for LC-MS data collection in untargeted metabolomics. 2. To solicit further feedback from the international metabolomics community on the open-access best practices living guidance document that will be freely accessible to researchers. Outcomes: 1. Attendees will learn about minimum and best practices for untargeted LC-MS-based metabolomics as proposed in Living Guidance by mQACC Best Practices Working Group. The guidance covered will include pooled QC, internal standards, and design of analytical batch. 2. Attendees will be able to identify how to participate in mQACC, including mechanisms to contribute to the best practices community engagement efforts and Living Guidance document.	M 4:30-6
Hands-on Workshop on using benchmarking dataset to evaluate software tools for preprocessing mass spectrometry-based metabolomics data Organizer(s): Xiuxia Du, xdu4@charlotte.edu; Gary Patti, gjpattij@wustl.edu Objectives: To demonstrate to and teach researchers and software developers on how to use a carefully generated benchmarking dataset for evaluating the performance of software tools for preprocessing mass spectrometry-based untargeted metabolomics data. Outcomes: Participants will understand the built-in structure of the benchmarking data, how where to obtain the data, and how to use the data to evaluate software tools.	M 4:30-6
Round Robin Study Design for Inter-Lab Reproducibility Analyses in Metabolomics Organizer(s): Haley Chatelaine, haley.chatelaine@nih.gov; Chris Beecher, chris@iroatech.com Objectives: Participants in this workshop will learn about previous round robin studies to gain an understanding of strengths and weaknesses in study designs. They will then, in breakout groups, identify an area of interest in evaluating metabolomics reproducibility, create a tentative study design, and then evaluate potential pitfalls and strengths. Outcomes: Participants will come away from the workshop with an understanding of the necessity for round robin study designs in evaluating metabolomics data reproducibility on an inter-lab scale. Participants may also take their ideas further to establish collaborative efforts in round robin studies to address current gaps in understanding of inter-lab metabolomics data reproducibility.	T 5:45-7
The role and career path of early-career staff in core facility across North America Organizer(s): Maryam Goudarzi, treasurer@mana.org; Uri Keshet, Prassana Kumaar, Hanan Alwaseem Objectives: To have a discussion on viable career paths for early-career staff in service cores, best ways to build a publication record and maintain a competitive edge in the scientific community. Outcomes: Attendees will learn about the essential skills and competencies needed to excel in as a core facility member, including technical expertise, data analysis, project management, and soft skills. The workshop will provide solutions to early career members on maintaining healthy careers in service cores and identifying opportunities to reach their career goals. The event will also facilitate networking and mentorship connections, helping early career professionals build relationships with experienced leaders and peers, and offering personalized advice to support their career development in academic, government, and industry settings across North America.	W 5:45-7
Engaging with MANA and Increasing the Impact of Metabolomics through MANA Interest Groups Organizer(s): Ewy Mathé, ewy.mathe@nih.gov; Arpana Vaniya, avaniya@ucdavis.edu Objectives: The mission of MANA is to promote the growth and development of the field of metabolomics, particularly on the continent of North America. The MANA Interest Groups (IGs) play a key role in fulfilling this mission through impactful publications that articulate perspectives and best practices in metabolomics, and by providing opportunities for networking and collaborations through virtual meetings and workshops. The current MANA IGs are: 1) Early Career Member; 2) Metabolomics Cores; 3) Microbiome; 4) NMR Metabolomics; 5) Precision Medicine; 6) SODA; 7) Womix. The first objective of this workshop is to provide updates on the latest activities offered by the active MANA IGs and to allow discussions on future plans and how new members can get involved. The second objective is to provide an overview of the guidelines that outline how to start up and lead an IG to encourage the formation of new IGs. As part of this second objective, participants will be asked to share interests in relevant and state-of-the-art topics in the metabolomics field. Overall, this workshop aims to solicit new ideas and engagement from all our members in our IG activities. Outcomes: Participants of the workshop will have clarity on current IG activities and how to get involved. They will be encouraged to share their thoughts on new activities and standing up new IGs. This workshop will thus be interactive and will provide networking opportunities. Discussions and input from participants will help shape IG activities for the following year and bring cohesion and alignment between IG activities.	M 4:30-6
Quantitation in untargeted high resolution- mass spectrometry assays: innovations and challenges Organizer(s): Lauren Petrick, lauren.petrick@mssm.edu Objectives: Introduce hybrid assays for quantitation and discovery at the same time- examples of different workflows used in metabolomics Discuss theoretical and practical approaches for quantitation of environmental chemicals in non-targeted analysis Provide a step-by-step example of building a PFAS hybrid assay and discuss challenges and technical considerations Discuss QA/QC and communicating analyte measurement assurance from assays that include a range of concentration confidences. Outcomes: A fundamental understanding of different hybrid assays and workflows Highlighting the pros and cons so that investigators will be able to determine whether building a hybrid assay is right for their research objectives Knowledge to critically evaluate the confidence of measurements from a hybrid assay.	W 5:45-7

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