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The Analytical Scientist / Issues / 2025 / August / Drowning in Features; Thirsty for Answers
Mass Spectrometry Data and AI Trends Environmental

Drowning in Features; Thirsty for Answers

The challenge of identifying unknowns looms large for mass spectrometry, says Susan Richardson, who returned from ASMS 2025 with new ideas – and a hope that AI might finally bridge the gap between data and discovery

By Henry Thomas 08/26/2025 8 min read

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This article can be enjoyed in an engaging digital feature format, as part of our Mass Spectrometry 2025 Special Edition, which also includes interviews with Boone Prentice and David Clemmer.

Looking back at the past year – ASMS 2025 in particular – what stood out to you, thematically or technically?

What I find so great about ASMS is that I’ll often learn something that’s tangentially important for my own research. Even from areas that don’t directly relate to my work, there’s always something that sparks an idea. This year in particular, however, I heard two pieces of information that will directly impact the research I’m doing now – not just ideas for the future. One was related to microplastics, and the other to our work regarding wildfire impacts on drinking water – two areas that are incredibly important for me.

On the microplastics front, there was a workshop on plastics, polymers and replacement chemicals – a first at ASMS. The microplastics community has been pushing for a dedicated Asilomar-style conference for a while, but ASMS wanted to hold a workshop first to gauge critical mass. The group is small, but incredibly active, and we try to protect these niche communities at ASMS to ensure they’re not swallowed up by the larger protein and biomedical crowds. Having such diversity in the topics on show is one of the things that makes ASMS really special, and these smaller groups play an essential part in what distinguishes ASMS from other analytical conferences.

At this workshop, they brought together communities from environmental microplastics, polymers folks, and even researchers in energy/petroleum – those who make the plastics in the first place. There was this amazing synergy on display that I’ve never really seen before in a workshop; it was truly interactive. There were real discussions – people building off one another’s ideas – and someone mentioned something that’s going to directly benefit my own microplastics research. To my knowledge, it was the first of its kind to be held, and it was a resounding success.

Another highlight came from the opening plenary, Selena Ahmed, who spoke about the Periodic Table of Food Initiative. And Jessica Prenni from Colorado State, who’s also been working on this same project for a while, gave a talk in another session later on. We know a lot about what’s in pharmaceuticals, but when it comes to the foods we eat, we don’t know nearly as much. In response, the Rockefeller Foundation has stepped in to support this project due to the way agriculture has developed into monocultures with very little diversity.

Jessica’s group is taking a kind of metabolomics-inspired approach, but it goes well beyond that. They’re analyzing metals, nutrients – pretty much everything – in order to determine all of the chemicals in our food. It’s not as simple as a proteomics or metabolomics exercise, but a broader, more comprehensive look at the diversity of compounds in our foods. The rationale is that some foods are far more nutritious than others, and we need a clearer, more complete picture of that. Nobody's really mapped this out before, so the developments have been very exciting to follow. The big questions to ask are: Should we really be so monoculturistic? What do we need to do to improve our health and nutrition? That’s the goal of this work, rethinking what we’re eating and why.

Another highlight for me was Livia Eberlin’s Biemann award lecture. I’ve followed her work closely for some time now, and regularly share her latest slides with my graduate-level mass spec class every year to wow them with the latest innovations. She gave such a strong historical overview of how her career came to be, starting from her work with Graham Cooks, and how she developed from there.

I remember her sharing how everyone warned her: “Don’t try this in the operating room yet – start first in pathology.” But she was convinced that she needed to be in the operating room, adopting a mindset of, “if we don’t test this early on, we won’t know what needs to be improved.” She pushed against a lot of caution and advice from skeptics who told her not to proceed, but she felt it was important, and persisted as a result. Thank goodness she didn’t listen to those voices, because her research is really benefitting now as a result. The kinds of improvements that her team is making – working directly in the operating room, responding to real-world issues – have been truly inspiring to follow.

Livia Eberlin’s Biemann award lecture. Credit: Photosbywww.jonflemingphotography.com


What would you say are the most pressing challenges currently facing the field?

One of the largest challenges right now – particularly in non-targeted analysis – is the identification of unknowns. This has been a central focus of my career – discovering new things in drinking water and environmental samples via non-targeted analysis.

At the University of South Carolina Clean Water Institute (which I’m a part of), we’ve begun mapping and screening unknowns across the state. The quantitative work is relatively easy, but identification of unknowns takes a lot of time. Workflows to support this have been in development for a while now, but we’re still not quite there yet. I’d love for this process to be faster, as it represents such a bottleneck for our research. If we could find a way for AI to support this, it would help us determine what’s in our waters without having to spend years mining all the data.

A large problem is that a lot of the desired content isn’t in current mass spec libraries – you may have a mass spectrum, but it’s not always possible to find a match online. High-resolution mass spectrometry and other tools can be used to try and figure out the structure, but ultimately, mass spec will give you what it gives you, and sometimes you don’t get the fragments you need. We've had cases like this where switching to instruments with lower or higher energies gave us the desired fragments, but even doing this, the necessary data is never guaranteed.

I see papers in the environmental space that claim to have found, say, 30,000 features. Five years ago, these 30,000 features would be interpreted, by some, as 30,000 compounds. The reality is that they're not; probably more than half is chemical or electronic noise, not real substances.

Take a compound like GenX, a PFAS “forever chemical.” Because GenX is an acid, it forms a deprotonated [M−H]⁻ ion in negative mode, but it also can form a dimer [2M−H]⁻ as well. Then there are fragmentation products, sodium adducts, unexpected positive-mode hits, and suddenly you’ve got six or seven different signals coming from just this one compound. So when someone reports 30,000 features, they don’t mean 30,000 unique compounds. In reality, those 30,000 features probably boil down to around 300 actual compounds. Maybe nine of these are identified with actual structures – and typically none of them are new. It’s not a criticism of the data itself, just a reality of the chemistry.

It is important to keep expanding the libraries – and NIST is doing great work to add significant numbers – but wouldn’t it be amazing if we could use AI to determine structures, as well as formulas? A single molecular formula can match millions of structures, with tons of isomers – which can be tricky to decode. Ion mobility is being used to help with this, but it’s still early days. You really need new standards – or smarter tools – to distinguish them with confidence.

How would you describe the current pace and direction of innovation in mass spectrometry?

It's rare in this field to see a completely new ionization technique or a brand-new type of mass analyzer, but the pace is still fast in terms of improving instruments – letting us detect lower levels, work faster, shrink the size, and make them more robust.

Bringing mass spec technology to the field is a key goal – in the environmental world especially, there’s definitely a growing need for portable, field-deployable mass spectrometers. And while miniature mass specs aren’t new – they’ve been developed for many different purposes over the years – we’re seeing more and more progress. I mean, we’ve even sent one to Mars! NASA had a great exhibit this year in Baltimore, as the Goddard Space Flight Center is right there too.

The other major trend I’ve noticed is, of course, AI. It’s being used to do everything now, it seems, with use in data analysis, and even in the planning of experiments. I'm sure there was a little bit on show at ASMS last year, but there appears to be a lot more integration with mass spec now, and definitely more to follow. It’s a big, exciting development, and I’m looking forward to seeing what happens.

What kinds of external influences – economic, regulatory, or otherwise – do you think are having the biggest impact on the field right now?

Recently, it’s been impossible to ignore the number of grant cancellations that have been enacted by our current administration. Thankfully, I’m yet to have experienced that myself, but I have seen one colleague in my department be affected. It wasn’t even environmental – the grant simply had too much volunteer DEI content in the public-facing abstract for the NSF, which is what we’re supposed to include. Everyone I know with an EPA grant – both new proposals and those already in progress – has seen it canceled (though just this week, a few were unexpectedly reinstated). Additionally, many of those with NOAA grants have seen theirs either canceled or put on hold. It’s inevitable that this kind of thing will have an impact on research – and potentially graduate students as well.

This is my biggest fear at the moment. Our university has said they’ll find a way to fund graduate students internally should grants be canceled – but this has been met with rumors of additional grant cancellations in other departments. On top of this, comes the added complexity concerning international students – I have someone in my lab who's now worried about whether their visa may be affected too. It’s this kind of uncertainty that just eats away at people.

And then, of course, there’s the impact all this has on the mass spec industry. If someone was trying to write an MRI grant for a new instrument, or had planned for funding through a now-canceled grant, it means they’re not purchasing. I’m hearing suggestions that this is starting to affect instrument vendors too.

Another point worth mentioning is, of course, all the people working in the EPA and NOAA that look set to soon lose their jobs. Right now, there are 1,500 people in the Office of Research and Development – ORD, they call it – in the EPA. Those 1,500 people are now applying for 500 positions, and the ORD as we know it will be gone. I used to work for the EPA for almost 25 years, so I find all of this to be tremendously sad. As far as I’m aware, none of these researchers were at ASMS either, due to the travel ban. They can’t even order anything now. Their purchase cards have a limit of $1.00, effectively blocking any purchasing for research.

It feels like we’re in something of a lull right now in terms of hearing about new cancellations, but we’ll see. I've written to my two senators from South Carolina twice now; I felt like I needed to. My simple message to them was this: research = innovation = jobs = our standing in the world. You’d think this is something that they would understand – something our President would understand – but a lot of things don’t make sense right now.

Susan Richardson


What’s your overall outlook on the future of the field?

I’d say that the future is bright. Improvements are always being made, and there are smart people behind the scenes – not only at the instrument companies, with their engineers and physicists, but also in academia, feeding into that, and students as well. I just hope we get through this little bit of a tough time we’re in right now. I’m optimistic that we will, but it feels like we’ve been in this for three years already – and it’s not even been six months!

But despite that, I do think the future is bright for mass spec. It’s used across so many fields – plastics, medicine, surgery (thanks to Livia’s work), environmental science, drug development – it’s got its tentacles in just about everything!

Susan D. Richardson is the Arthur Sease Williams Professor of Chemistry at the University of South Carolina and a Distinguished Professor in the Department of Chemistry and Biochemistry

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Henry Thomas

Deputy Editor of The Analytical Scientist

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