00:00  Mary McKee

There was a qNMR workshop on the last day, and ahead of that, the organizers of the workshop sent out like a qNMR challenge. I heard it was pretty tough, but I just thought it was kind of a cool thing, and also another example of how the community is really tight knit and and fun loving.

00:32  Sarah Srokosz

The last couple of years have been a bit crazy, to say the least. The pandemic has affected so much in the world of chemistry. Scientists had to change the way they worked and conferences moved online or paused altogether.

00:43  Jesse Harris

Fortunately, folks have been able to return to the lab and conferences have started again. But have things fully gone back to normal?

00:52  Sarah Srokosz

Hi, I’m Sarah.

00:53  Jesse Harris

I’m Jesse. And we’re the hosts of the Analytical Wavelength, a podcast about chemistry and chemical data brought to you by ACD/Labs.

01:02  Sarah Srokosz

In today’s episode, we caught up with our colleagues Mary McKee and Dimitris Argyropoulos, who attended the first in-person SMASH conference since 2019. SMASH is a meeting focused on small molecule NMR. They usually alternate their annual meetings between the United States and Europe.

01:19  Jesse Harris

This year’s SMASH was held at the end of August in La Jolla, California. We wanted to know if the past couple of years had affected NMR research and the NMR community. Let’s hear what Mary and Dimitris had to say.

Hello, Mary and Dimitris, thank you so much for joining us today on the pod. I want to start by asking our intro question that we asked to everybody, and that is, of course, what is your favorite chemical?

And we’ll start with you, Mary.

01:45  Mary McKee

Sure. Yeah. My name is Mary McKee. I’m an Account Manager here at ACD/Labs. I’m responsible for the relationship between our company and our commercial customers on the West Coast U.S. I’ve been here for just over five and a half years. My favorite chemical is probably lithium aluminum hydride because it’s a powerful reducing agent and it gets the job done when others cannot.

02:12  Jesse Harris

Yes, that definitely does get the job done. Now, Dimitris, you have told us your favorite chemical in the past. Is it still water?

02:18  Dimitris Argyropoulos

Of course it’s still water. So water is, you know, around us everywhere. We wouldn’t have existed if it wasn’t for water. Water controls everything that’s happening on this planet. And yeah, water also happens to be very important for NMR, which I am most interested in as, you know, being the NMR Business Manager for ACD/Labs.

02:44  Sarah Srokosz

This was the first in-person SMASH meeting since 2019. Dimitris, since you’ve gone to these meetings before, how did this one compare to previous years?

02:54  Dimitris Argyropoulos

So yes, this was the first in-person SMASH meeting; however, it was not the first in-person meeting at all. It didn’t have as many of the, you know, uncertainties and questions that the meetings that took place earlier in the year had, so people more or less, you know, knew what to expect. So how did it compare with past years? I would say that, you know, SMASH stood up to its reputation, so it had fairly good attendance. So it had, you know, as many people as one would have expected for a SMASH in the U.S. to have. And as always, had excellent science. Of course, there were measures in place to deal with the new circumstances. So we had an extremely large lecture hall and the tables and the chairs were very far apart. The organizers were handing over masks and sanitizing them. And I believe that in the end there was absolutely no problem.

04:25  Sarah Srokosz

That’s really nice to hear. Mary, this was your first time attending SMASH, I believe, so how would you say that this compares with other conferences that you’ve been to?

04:15  Mary McKee

Yeah, this was my first SMASH. I’ve attended probably about a dozen conferences since I joined ACD/Labs, and I’d have to say this was one of my favorites. I really liked the close knit community feel. I really liked that there were no concurrent talks, so everyone can attend all of the talks and walk away with the same shared experience. And I thought that was really cool.

04:35  Jesse Harris

Now, was this the first conference from any of the attendees? Because, I mean, people are just still getting back to in-person events. Of the people that you were talking to, Mary, what would you say? Was it most people’s first conference?

04:53  Mary McKee

I’d say it was a mix. I can’t give you a perfect ratio. It wasn’t my first conference back in person, but there were quite a few people I talked to where it was their first. Luckily, everybody felt, you know, as far as I could tell, pretty comfortable. The weather and the venue allowed for good outdoor options throughout, so I thought that was that was really good as well.

05:15  Sarah Srokosz

So in your conversations with people at the conference, did you notice any themes of what small molecule NMR spectroscopists are excited about these days?

05:23  Dimitris Argyropoulos

So the first thing to say on this is that people are still very excited about small molecules NMR, and this is I believe very important because in all of the other big NMR meetings, small molecules, you know are a very small part. But it turns out that there is a lot of interest in small molecules. And in the end, you know, if you put things down, it turns out that the vast majority of people who are working with NMR are actually doing small molecules.

It’s just that, you know, it’s a technique that has been around for, I don’t know, close to 70 years by now. And, you know, not that many new things come out, as for example, it happens with solids, NMR or bio NMR. What people are interested more now as we’ve seen, is that they are more looking into having automated ways of recording and interpreting the spectra.

So they want to avoid spending too much time in person to do any type of analysis in the spectrum…of the spectra. And instead have things done automatically. So you’ve see, we’ve seen quite a bit of interest in automated verification. We’ve seen that there was a session even and quite a few posters about computer assisted structure elucidation, and we had people praising the automatic tools that exist for assignment and analysis of spectra.

So yeah, small molecules, NMR is very much alive and now, you know, it’s the brighter days are still ahead of us.

07:03  Jesse Harris

Mary, do you have anything to add on that?

07:06  Mary McKee

So yeah, I mean, I thought the overall theme, which is pretty common with SMASH, as far as I understand it, is identifying opportunities for NMR to play a bigger or better role in pharmaceutical analysis. So identifying different workflows where maybe, you know, LCMS has been the hero for so long, but hey, maybe if we switch focus and look at NMR to attack the problem, we’d find that it offers a lot of really cool advantages.

So I thought that was a great theme. And then I also noticed computational chemistry, machine learning and qNMR were some of the major topics that stood out to me.

07:44  Jesse Harris

So let me just, to your point about, you know, interest in automated structure verification and things like that. Is there anything that you think is driving this? Is this just a continued trend from before? Or is there something in particular you think that is driving more interest in that area?

08:02  Dimitris Argyropoulos

I think what’s happening is that people have slowly, you know, come to the understanding that they can have automated spectral analysis and it works. And in the past, we’ve seen people being very hesitant in trusting anything else but themselves. But we see this changing. In fact, there was a very open session on Monday morning called ‘Two Heads Are Better than One: How Humans and Machines Learn NMR’.

So I believe that people started to understand that computers can help them and they’re not there to take their jobs. Instead they’re there to help them and ensure that the results that they get are correct.

08:48  Jesse Harris

Okay, that’s good to hear. Now, in terms of your personal conversations with the scientists that were there, did you get any sense of the current problems that they have that they might be looking to solve with data processing or management software? This is something I think they discussed with you a little bit, Mary.

09:05  Mary McKee

Yeah. So, I mean, one of the main challenges I heard from a few different attendees was the capability to deploy complex, high-throughput and automated analysis systems using more, let’s call it out-of-the-box or customer configurable systems. I know that’s something that ACD/Labs is interested in. And so I thought it was pretty neat that that aligns with some of the things that we’re working on today.

09:31  Jesse Harris

What about you, Dimitris? Did you have any conversations along these lines?

09:35  Dimitris Argyropoulos

Yes, I did have. And I got exactly the same impression as Mary did. People are interested in having a means to help them with high throughput experiments. NMR instruments have evolved quite a bit, they record spectra faster than ever. But, you know, people can process, in their heads, spectra at the same speed as they did ten or 20 years ago.

So they need help. And that’s what we saw.

10:02  Sarah Srokosz

Yeah. And so kind of going back to Dimitris, you mentioned that the event itself had some changes from previous years in terms of precautions given our current set of circumstances. But what would you say about the field of NMR on a larger scale? Has the pandemic changed anything there?

10:25  Dimitris Argyropoulos

That’s a very broad question. I mean, the pandemic certainly changed the way people interact with instruments. So, you know, before you used to have all these open access labs where people would just go in, put a sample, enter on the computer the details and leave. But of course, this meant that, you know, they had to use, they had to touch the same auto-sampler, touch the same keyboard, be in the same with many people. So all these things have changed.

And there was a learning curve in the first 6 to 8 months of the pandemic, but this has probably stabilized now. So it looks like the world of NMR has, let’s say, sailed through the pandemic wave without too many problems. I mean, by now I believe all of the problems related to the pandemic have been sorted. So NMR is left with, let’s say, its own set of problems, the biggest one currently being the problem of helium supply.

11:26  Sarah Srokosz

What about you, Mary? Did you notice anything maybe that scientists are interested in now that maybe they wouldn’t have been before the pandemic with respect to NMR?

11:38  Mary McKee

So certainly the capability to support their customers, their internal customers, which are usually like med chemists or process chemists, being able to review and analyze data away from the lab, right? I think many of the scientists are still going into the office and were going into the office throughout the pandemic, but being able to support people working more remotely and in a historically very on-site field is something that was of interest to them. I think that was a big shift.

12:17  Jesse Harris

That makes sense. It sounds like the core of the field of NMR is still chugging along in many of the same ways. Dimitris, you did mention one session that stood out to you. The one about two heads are better than one. Can you expand on what you found interesting about that one or were there any other sessions that stood out to you?

12:36  Dimitris Argyropoulos

Yeah, so SMASH is an interesting conference in the sense of the format that they’re following. So you have a Sunday where there is not much happening, if any. And so on this Sunday we had the early a priori research presentations sponsored by one of the publishers and then you have a full Monday, you have a half Tuesday and then a full Wednesday.

And it’s probably a coincidence. But in the past the three SMASHes that I remember always Monday was by far the most interesting day. And yeah, so this SMASH Monday, we had the session on ‘Two Heads are Better than One’. And we had the nice presentations highlighting, you know, how humans and machines interact. And yeah, and they were ranging from using artificial intelligence all the way to how to teach NMR and how to use computers for teaching NMR.

And then there was a very nice session also about NMR in pharma. And this was titled ‘NMR to the Rescue in Pharma and Industry’. There we heard some excellent presentations by people from Merck, from Pfizer, and from BMS. Quite interesting, you know, for people who are not in pharma, just to see how things are happening in there, how things are working.

Then on Tuesday it was a half day and things were a little bit, you know, different in the sense that there was a session about guest host binding interactions. And then there was a nice session about NMR methods. And this is actually a session that is usually absent from any other conferences because people just focus on the results and they don’t look at the methods.

SMASH looked at the method and we had a very nice presentations about them improvements in pulse sequences and more selective methods. Then on Wednesday there was a big session on metabolomics, or omics in general, with again talks with people explaining how they are tackling the problems that they are facing. And there was a very interesting session also about qNMR, as Mary mentioned, qNMR is something very big these days. So a whole session dedicated to this with very nice presentations about what you need to be careful with and what to trust and what not to trust in qNMR. Finally, there was another session about the other very hot topic of the days, and that was Benchtop NMR, where we had presentations about people and how they use the benchtop instruments, nice small, compact systems that don’t require helium and nitrogen to do all sorts of things.

15:44  Jesse Harris

I didn’t know that those machines in require the helium and nitrogen. I’ll look into that because I’m curious now. Mary, I don’t believe that you had a chance to attend any of these sessions, did you?

15:54  Mary McKee

Only very briefly. I knew my responsibility was to be in the booth, so that’s where I spent the bulk of my time with my colleagues. It was actually really nice because we hadn’t seen each other in person, so it was a great opportunity to do some bonding. But I did I did notice that in terms of like sessions that stood out.

One thing that I really liked was there was a qNMR workshop on the last day and ahead of that, so like maybe Sunday or Monday, the organizers of the workshop sent out like a qNMR challenge to everybody attending saying, hey, you know, work through this example data, tell us what your results are and how you got there. And then the person who’s closest to the true result would present at the workshop and tell people how they did it. I heard it was pretty tough! But I just thought it was kind of kind of a cool thing, and also another example of how the community is really tight knit and fun loving.

16:55  Sarah Srokosz

Sounds like a great way to get people engaged at the conference, even though their workshop wasn’t until the end. And it’s actually kind of a nice segway into my final question for you both. What do you consider the highlight of the conference?

17:10  Dimitris Argyropoulos

Yeah, that’s a good question. I mean, the highlight of the conference, I’m not sure, you know, I can pick a single moment to say that, yeah, this was the best part of the conference. I think the whole of the conference, you know, was a highlight. And the fact that it took place, it took place in person. It had the same high-level science that we expected from a SMASH conference. And it was focused, you know, on things that are cutting edge, but also that are applicable by everybody. So we didn’t hear about, you know, this strange technique that one person in one lab is only using and, you know, give some interesting results. Every single presentation we heard was about something that potentially all the attendees could benefit from and use it in their everyday lives.

So I believe in this respect, yeah, this was the highlight of SMASH even though now I think this was actually the 25th year that SMASH was taking place, and SMASH has managed to maintain its relevance in the world of NMR conferences.

18:15  Sarah Srokosz

Excellent. Mary, what about for you? What was the highlight?

18:20  Mary McKee

So I’d say probably this is going to sound silly, but the welcome dinner was my favorite. It was the first time we all sat down together as a group and had a meal, which was something that happened throughout the conference, breakfast, lunch and dinner. Everybody sat down together outside in the courtyard, so the welcome dinner was probably my favorite; really good food, but at the end, the entire group, the entire conference sang Happy Birthday to the Conference President. And I thought that was just like really heartwarming and sweet.

18:50  Jesse Harris

Adorable. That is that sounds like a lot of fun and it makes it sound like it was a really fun, you know, tightly knit community, everything like that makes me very jealous. So very happy that you both had such a wonderful experience and happy that you shared it with us today.

19:04  Sarah Srokosz

Thank you both so much.

19:05  Dimitris Argyropoulos

Thanks a lot.

19:06  Mary McKee

Thank you, guys.

19:10  Sarah Srokosz

It was great to catch up with Mary and Dimitris and to hear that the field of NMR is thriving as ever. It sounds like this conference was a SMASHing success.

19:17  Jesse Harris

Indeed. Indeed. Thanks for joining us in this conversation. We’ll leave you with this bonus section. Dimitris and Sarah had some thoughts about Mary’s favorite chemical, lithium aluminum hydride

19:30  Sarah Srokosz

Enjoy.

19:31  Dimitris Argyropoulos

Are you revising your favorite chemical choice Mary?

19:35  Mary McKee

You don’t like LAH?

19:37  Dimitris Argyropoulos

No.

19:38  Mary McKee

I mean, it does make it very messy, crude. It is really hard to purify the reaction mixture.

19:46  Sarah Srokosz

I have to say, I flinched a little, Mary, when you said that because, only because when I was in grad school, someone else started a fire with it.

19:57  Mary McKee

That’s what’s so great about it, you know, it’s scary…dangerous…

20:02  Jesse Harris

Yeah, I have to say, no, this is… Mary is here for a good time. Not a long time.

20:06  Mary McKee

What!?

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