Wednesday Workshops

All evening workshops are scheduled 5:45-7:00 pm Eastern. Broadcast of evening workshops will be available in online planner and mobile app. For in-person attendees, snacks (!!) will be available in the foyers.

Go to Evening Workshops Overview for listing of all workshops (Mon-Tues-Wed)

Wednesday Workshop Descriptions

01 From Theory to Revolutionary Instrumentation: Nothing is More Practical than a Good Theory?
Fundamentals Interest Group
Presiding: Alexandre Shvartsburg; Alexander Makarov
Ballroom A

We will focus on the connection between theoretical advances in ion dynamics and novel MS instrumentation, discussing the fundamental underpinnings and limitations of breakthrough MS platforms that revolutionized mass spectrometry since 2000.

Recent history of MS amply showcases the "Nothing is more practical than a good theory" dictum by
US psychologist Kurt Lewin. New (often seemingly esoteric) physical concepts and developments in ion motion simulations were translated into novel MS systems of unprecedented resolving power and sensitivity providing analytical capabilities previously deemed beyond reach.

We will seek to identify the key conditions that precipitated the transition from theory (often around for decades) to the technological breakthrough. A juxtaposition to the above quote is “The great tragedy of science - the slaying of a beautiful hypothesis by an ugly fact” (Thomas Huxley). Commonly that happens to the initial model, and progress to practical implementation requires refined understanding. We will explore this yin-and-yang dynamics in several areas, tentatively:

  • Ultrahigh-resolution MS: from the Kingdon trap physics to Orbitrap MS
  • Ultrahigh-resolution IMS: from the traveling-wave and synchrotron IMS concepts to Cyclic IMS
  • High-resolution FAIMS: leveraging the non-Blanc effects in gas mixtures
  • Electron Capture Dissociation: from a peculiar FTICR feature to mass-market technology

02 Ambient MS and Direct to MS: Strategies for Quantitation
Ambient Sampling & Ionization Interest Group
Presiding: G. Asher Newsome; Germán Gómez-Ríos
Ballroom B

The ease and approachability of ambient ionization and direct to MS sources have made them popular methods for qualitative analysis since the mid-2000s, but the operational elements that allow speed and minimal-to-no sample preparation are often at odds with the requirements for quantitation. At ASMS 2019, workshop attendees responded to a poll by rating “quantitative capabilities” and “reproducibility” as the top challenges in ambient ionization. Having discussed reproducibility (and lack of reproducibility) with short, virtual talks at the 2020 Reboot, this year we will host a panel of experts with hands-on experience to discuss challenges and strategies for quantitation with various sampling and ionization methods and analytes. The panel Q&A will be preceded by several 3-minute lightning talks selected from 2021 posters to share hot topics in ambient sampling and ionization. The workshop aims to encourage audience participation and presentations from new investigators, postdocs, and graduate students with a balanced perspective from inside and outside academia. The workshop will also review the new status as an interest group and solicit topics for discussion in future years.

03 Interpreting Imaging MS Data at 'Omics Level: Integration with Other Omics Platforms
Imaging MS Interest Group
Presiding: Alison Scott; Jens Soltwisch
Room 201 ABC

Progress continues to be made in interpreting imaging mass spectrometry data at the omics level and validating imaging results with other omics techniques for comprehensive spatial omics. From these investigations, several new software tools and experimental strategies have emerged to more confidently interpret metabolomics and proteomics imaging MS data in biological and pathological contexts. In this workshop, we will discuss these tools, their strengths and how to address current limitations. Preliminary topics to be addressed include:

1) Current software solutions for omics level interpretation of imaging MS data
2) Pathway analysis integration with IMS
3) How to integrate imaging interpretation software with other omics software
4) Advanced analytical methods for validation of identities in imaging MS
5) Quantitation

The workshop will entail short presentations by students, postdoctoral fellows, investigators from industry, academia, and government laboratories. Each presentation will be followed by a 5-10 minute discussion within the interest group. A goal is to further disseminate information on challenges and solutions for integration of imaging MS with other omics platforms for confident biological interpretation.

04 Ion Mobility MS Data Analysis Tools: What's There and What Isn't
Ion Mobility MS Interest Group
Presiding: Ian Webb; Kelly Hines; Xueyun Zheng
Room 204 ABC

The rapid development and adoption of ion mobility-mass spectrometry (IM-MS) instrumentation and methods has led to the production of data from a huge variety of experiments. The multidimensional data that is generated by IM (e.g., LC/IM/MS/MS) is incredibly rich due to the high peak capacities of each dimension. However, the complexity of recent experiments and the resulting data have outpaced the existing capabilities for IM-MS data analysis and interpretation. The demand for these new tools is exacerbated by the unique data architectures used by each of the major IM-MS instrumentation vendors. Thus, the development of a suite of cross-platform data analysis, informatics and visualization tools for multidimensional IM-MS experiments is critical to the advancement of the field.

There have been many software tools developed by both the vendors and the users to analyze IM data. For instance, IM-MS tools that currently exist include software for IM-MS feature finding and deconvolution, targeted quantitative measurements, native MS structural analysis, and others. The workshop will provide the community with an overview of the ion mobility-mass spectrometry software tools that have been developed and their applications. This workshop will emphasize diverse topics focusing on the many types of experiments that are performed with IM-MS, including quantitative and qualitative studies ranging from metabolite and small molecule analysis to native IM-MS/structural proteomics. We intend to provide a venue for discussion of the various capabilities and applications of the available tools and give the community an opportunity to discuss their unique applications that may not have the necessary tools available.

05 The International Metaproteomics Initiative: Communicating and Advancing Metaproteomics Research
Presiding: Pratik Jagtap; Robert Hettich; Timothy Griffin
Room 102 AB

Mass spectrometry-based metaproteomics research has experienced rapid and recent growth due to its ability to help understand how microbiomes function. Leading metaproteomics researchers from multiple countries recently announced the launch of the Metaproteomics Initiative ( This global initiative aims to promote the dissemination of metaproteomics fundamentals, analytical and bioinformatic advancements, and applications via a collaborative community-based network focused on microbiome research. The Initiative will maintain a central information hub where newcomers and experts can interact to communicate, share ideas and data, and accelerate experimental and bioinformatic methodologies in this field.

The workshop will introduce the Initiative along with information on how interested researchers can join, participate and contribute to the growth. The workshop will also include an update on the Initiative's latest projects and publications. We will invite a panel of leading metaproteomics experts who will participate in a discussion that spans topics such as their motivation in joining this initiative; the current status of metaproteomics and potential challenges and opportunities in metaproteomics. The panel will also interact with the audience and address discussion points on how the initiative will help in gaining deeper insights into microbiome dynamics.

06 MS Libraries for Compound Identification
Presiding: Xiaoyu Yang
Room 103 ABC

Panelists: Oliver Fiehn, Stephen Stein, Tim Stratton

Mass spectral (MS) libraries are widely used in almost all areas of science seeking the identification of molecules. The objective of this workshop is to provide an up-to-date forum on the latest development of MS libraries and for participants to share their related experience, suggestions, problems and concerns. The workshop will focus on the practical use and application of the MS libraries and associated software tools for compound identification. A workshop presider will first give an overview of the MS library application in human health, food, and environmental analysis. Three experts (panelists from academia, industry and government) will then describe recent developments, their insights and opinions about MS libraries, applications, and useful software tools that they utilized in their studies and projects. After a short Q&A session, the discussions will be led by the panelists and topics will include: available MS libraries, their features and limitations for LC/MS/MS and GC/MS data analysis in metabolomics, (glyco)proteomics, lipidomics, forensics, and environmental studies; library searching methods, software tools and their pros and cons; integration of libraries in other software platforms (e.g. Skyline); combining library searching with peptide sequence database searching; applying artificial intelligence (AI) in spectral prediction for compound identification. At the end of the workshop, we hope participants will learn how MS libraries can efficiently help their data analysis and what software tools can make it easier.

07 Developing World Outreach
Developing World Outreach Interest Group
Presiding: Kym Faull; Hendrik Kersten; Giles Edwards
Room 104 AB

The idea is to bring together members of our society who wish to contribute to mass spectrometry related education and research in the Developing World. This goal is considered by some as an important step toward addressing issues mankind is facing, and will be facing in future. One central point is the transfer of discarded, but still running instruments to institutions in countries that could otherwise not afford them. However, there is a long way from goodwill to meaningful scientific data, paved with administrative, technical and educational hurdles. Sustainable development requires a committed network of experienced mass spectrometrists who can provide on-site installations, training, potential equipment for donation and contact persons who are prepared to share knowledge, time, and expertise. The News and Views section of the October 2019 JASMS issue broadly informed our society about the current efforts and needs, in particular about the work of RORO (Recycling Organization Research Opportunities), a registered charity organization operating in this field since 2006. To maintain the momentum and further develop this network we need to meet, discuss and organize things at this year´s workshop. The agenda includes a report on the current status and capabilities of RORO and a broad discussion centered on bringing mass spectrometry to the Developing World.  The session will be jointly organized and chaired by Kym Faull, Hendrik Kersten, Giles Edwards and Abraham Badu.

08 Networking for Scientists: Celebrating Women Mass Spectrometrists
Presiding: Komal Kedia; Anumita Saha; Erin Baker
Room 108 AB

This year's workshop will offer participants ample opportunity to network will fellow female researchers and participate in some fun activities. Our panel will include female mass spectrometrists from various sectors as well as stages of their career. Within our panel, this year we will include a female researcher from final year of grad school/first year post-grad to provide fresh perspective on challenges and experiences of female students withing graduate school environment. Additionally, we will recruit one male PI/manager to share advice centered around promoting gender equality within their team. The workshop will kick off with an introduction of panelists and their respective career trajectories followed by a surprise ice-breaking activity. Panelists will then share one story each in the 'PAR' format; P: problem/situation, A: action, R: result. These stories would include experiences with trying to navigate work-life balance amidst COVID pandemic amongst others. This will offer a unique viewpoint to audience in addition to providing a basis to ask more involved questions. Next, Q & A session will commence where participants can ask questions both in-live and through online portal leading to an active discussion. 

10 LC-MS for Translational DMPK and Precision Medicine
DMPK Interest Group
Presiding: Brian Rago; Bhagwat Prasad
Room 110 AB

Translation of in vitro and preclinical drug metabolism and pharmacokinetic data (DMPK) to human is important for drug development. However, differences in the abundance of drug metabolizing enzymes and transporters (DMETs) between in vitro systems and preclinical and human tissues pose an important challenge in translating these data. The protein abundance characterization of DMETs by either LC-MS targeted or global proteomics and integration of these data into physiologically-based pharmacokinetic (PBPK) models provide a key solution to this problem.

Similarly, characterization of variability in drug disposition is important for clinical study design and precision drug treatment. Since variability in drug disposition cannot be completely described by genetics, characterization of phenotypic variability is critical.

This has fostered the development of plasma-derived exosomes as liquid biopsy and endogenous biomarkers for the prediction of drug metabolism and transport. Integration of metabolomics and proteomics data PBPK models also supports data translation for better prediction of drug disposition.

This workshop will provide an update on various non-invasive and in silico approaches for drug disposition prediction that will include application of transporter proteomics in PBPK modeling, utilizing exosomes for drug disposition prediction, and DMET proteomics in precision medicine.

11 Real-time Mass Spectrometry in Proteomics and Beyond
Presiding: Chris Adams; Mathieu Lavallee; Devin Schweppe
Room 111 AB

Computational efficiencies, stream-lined algorithms and machine learning have had a major impact in mass spectrometry-based proteomics. Data processing can now be performed at the scale of instrument acquisition. These new capabilities give rise to real-time analysis and informed instrument acquisition based upon real-time results. This Interest Group will discuss the current state-of-the-art in real-time as applied to proteomic workflows. Additionally, we will host an open forum to discuss how users, instrument vendors and software developers can collectively contribute to realizing further advances in real-time mass spectrometry.

12 Protips and Life Hacks for FTMS
FTMS Interest Group
Presiding: Lissa Anderson; Chad Weisbrod
Room 113 ABC

Did you know that mass measurement accuracy can be significantly improved by employing calibrants that have charge distributions like those of the analytes of interest?  Ever wonder what the difference between reduced and full profile modes was?  Users of FTMS cannot all be instrumentation experts!  Most have no idea what a Hanning apodization is, let alone its effect on peak shape.  The goal of this year's FTMS workshop will be to outline important considerations for FTMS and distill relevant information in the simplest way possible for end users.  Speakers will be recruited from academia and industry to provide expert advice tailored to those of us who don't know how to use SIMION.  Check out the FTMS interest group website for updates.  Presentations and workshop minutes will be made available.

13 Trans-Proteomic Pipeline: Recent Advances and Future Directions
Presiding: Michael Hoopmann; David Shteynberg
Room 114

The workshop will begin with a brief overview of the Trans-Proteomic Pipeline (TPP) and its newest features and capabilities. We will then focus on four individual topics, fostering a discussion with workshop participants on the current strengths, weaknesses, and future directions for the TPP. The workshop will enable participants to describe their challenges in proteomic data analysis and help drive directions in software approaches through needs of the community. The topics for discussion will be focused on the new functionalities in the upcoming TPP version 6.0.0 release, including but not limited to:

  • Quantitation techniques employing isobarically labeled samples acquired on timsTOF
  • Quantitation techniques from timsTOF DIA datasets
  • Predicting peptide ion mobility values with machine learning
  • Evaluating digestion efficiency in datasets

Each topic will be introduced with a brief summary of features and ideas. Then feedback and discussion by the workshop participants will be promoted.

14 Utilization of Mass Spectrometry in Cannabis & Hemp Analysis
Presiding: Asra Gilani, Eberhardt Kuhn
Room 105 AB

The global legalization of cannabis and hemp-derived medicine and consumer products has paved the way for advances in cannabis science- from the accurate detection of active cannabinoids and harmful, trace contaminants to more informative strain typing, advanced breeding programs and clinical research.

Mass spectrometry is playing an increasingly important role in product quality and compliance safety testing. This testing requires accurate identification and quantification of the analytes of interest in often challenging matrices to low detection requirements (ppb). This session will review applications of MS in regulatory environments, quality control testing labs as well as emerging academic, clinical and industrial areas, including advanced agricultural, nutritional and bioscience programs. Join us as we review and discuss current and future applications of mass spectrometry in advancing cannabis/hemp science.


  • Foster discussions regarding the applications of mass spectrometry to cannabis and hemp markets.
  • Deliver key opinion leader panel discussions on regulatory environments, QC testing and other markets as well as future directions.
  • Encourage expanded use of mass spectrometry in cannabis/hemp applications by sharing information and discussing emerging growth areas.

Presentations & Panelists:

  • The Role of Mass Spectrometry in the Cannabis Industry”, Jack Henion, Co-Founder and CSO (Retired), Advion, Ithaca, NY, and Emeritus Professor of Analytical Toxicology, New York State College of Veterinary Medicine, Cornell University
  • “Regulatory Science Applications of Mass Spectrometry in Cannabis and Hemp Testing”, Volker Bornemann, President and CEO, Avazyme
  • “Utilizing Mass Spectrometry to Identify Pharmacologically Active Compounds in Hemp”,Richard van Breemen – Principal Investigator, Linus Pauling Institute, Professor of Medicinal Chemistry, Department of Pharmaceutical Sciences, College of Pharmacy, Oregon State University

15 Metabolomic Applications in Human Health and Environmental Sciences
Metabolomics Interest Group
Presiding: Maryam Goudarzi; Thomas Horvath
Room 107 B

Advances in analytical workflows, instrumentation, and improved data analytics have led to significant growth in the field of metabolomics over the last decade. Direct application of metabolomic techniques in the biomedical and environmental research settings are the topic of this workshop. We will hear from Dr. Douglas Walker (exposomics; Mount Sinai Medical Center) and Dr. Melinda Engevik (microbiome and mammalian gut-brain axis; Medical University of South Carolina) on how they apply metabolomic techniques to their research. The main presentations will be followed by four 5 min lightening talks given by early-career scientists under the same suggested theme. There will be a panel discussion where the speakers will engage with the participants in a free-discussion format. During the workshop the attendees will be asked to vote to select the best presentation from the four lightening talks via a live polling mechanism. The winner will be announced at the end of the workshop. We believe that this workshop will provide an excellent opportunity for early-career investigators to gain access to the broad experience base present in the Metabolomics Interest Group.