What Is 'Digital Chemistry'?

So my name is Lee Cronin.

I'm the regious professor of chemistry at the University of Glasgow.

And I'm gonna talk to you about digital chemistry.

And in this first kind of mini lecture,

I'm going to talk about molecules and reactions.

But first of all,

I want to tell you what digital is.

So digital is a, uh what we term we give to something that is on or off. So one or zero,

they're kind of weird if we're talking about

digital chemistry or what is digital and chemistry.

So let's go back a bit and imagine what it was like before we had to do.

We could write down chemical equations or understand the

the components of a molecule such as water H2O,

two parts hydrogen, one part oxygen.

So in alchemy,

people would just mix random stuff together and have some kind of magical notion

that they've got some components and put them

together in the colder and apply some heat.

Maybe have it in the presence of some

you know, particular artefact. That would be magical.

You would get the transformation of one element into another.

You could basically turn base metals into gold,

so That was kind of the dream of alchemy.

The reason why Alchemy was so interesting is that

chemists back then just had no common language,

and that common language was, you know, they didn't know about the periodic table.

They didn't know about atomic relationships. They didn't know about moles.

And so

what kind of the the digitization of chemistry actually started

with Dalton Thomas Dalton,

who was a meteorologist who basically started working at atomic relationships?

There were atoms,

and there were numbers of atoms in compounds

in molecules and then at the French time,

where the French were lot weighing stuff.

So you had basically the

chemists

making the transformation from alchemy, which were kind of vague mixtures,

no proper working out to kind of understanding.

There was some kind of ratios.

And then we started to realise that those ratios meant something because we had

all the way down to what we would call an element.

So an element is an atom or identical atoms with the atomic number

where you can't divide them up in further.

They're kind of the the the the building blocks of of molecules and compounds.

And as we go from elements you find in

the periodic table make molecules with bonds in them,

or maybe some other electrostatic relationship.

You can make more complex materials. So, really,

to understand the basis of digital chemistry,

you have to just understand there's a periodic table.

The molecules are made up of atoms,

and they're combined together in well defined relationships.

So what I'm saying is that every chemist is

a digital chemist because you understand those fundamental relationships.

So when we then start to think about how we

might adequately digitise things we have to think about,

well, what do we do in the laboratory?

Most digital chemists might be

inspired to make some complex drawing that we'd call a graph.

And then maybe we'd start to think about neural networks and training things,

and I'll come to that later.

But really, the digital chemist has to think like a chemist

paying attention to their glassware.

So if you've got a clean test tube, some clean reagents,

maybe some copper sulphate you might put into some

water and you might weigh out a gramme of

copper sulphate and 10 millilitres of water and add

them to your test tube so you've digitised it

you weigh out a gramme, take a gramme on the scale.

Put in a test tube, take 10 mils of water, add 10 mils of water,

then you have a solution.

And if you want to calculate the molar

of that solution, you could do that.

So understanding those labels that you would then say copper sulphate solution,

this concentration

is actually part of the the the the the building blocks of digital chemistry.

Now, if you've got, um, your digital

a mixture or your digitally defined mixture,

um, that you can declare almost like in a little programme,

um, you can suddenly say right, I'm gonna take a

and I'm gonna add it to B.

And so and then the reaction would occur. And if you know

what the stuff you did to make a and you knew the stuff

you did to make B and you mix them together and say,

maybe there's a colour change or a flame or some bubbles you can say, Oh, OK,

When I take a and B in my digital description, I combine them together.

I get this process occurring colour change with bubbling,

and you can then make a note of that.

And so this really starts to kind of just say,

the digitization of chemistry is actually,

uh,

just literally writing down your observations in the lab book or in your notebook,

but actually doing it to a standard kind of set of

labels in the same way that if you might write,

write a programme and say basic, I might say 10 print.

Hello, Lee.

Um, so in in comments and then 20 go to 10 and I get a list of Lee. Hello, Lee.

So you might do this in Python, and I might have a say OK, when test tube equals four.

Um, test tube A equals four and test tube B equals four.

Maybe you need to mix them together in a beaker,

which can have test tube a four plus test tube B four.

What does that mean? Test tube A is 10 millilitres. Test tube B is 10 millilitres.

Beca must be at least 20 mils

or you're gonna spill stuff.

So digital chemistry is really about understanding that the fundamental steps,

what stuff you have, what are the unit operations?

And it's a formalisation of that process.

So, really, for me,

what's beautiful about being a chemist is I get to make all do all these reactions,

um, start to look at, uh, unit operations. What happens?

What happens when I add a heat to X? What happens when I add a salt to y,

But I declare them explicitly.

And then I basically look at the transformations and what I'm going to be doing in

the in this in this mini lecture series

is really explaining how we can propagate that information

so that actually a digital chemist is not some kind of magical binary, you know,

encoder.

But literally,

you have the ability to label things, have what we call functions

in computer science. We call them functions or maybe a library in chemistry.

We call them a reaction recipe

and some stuff, right?

And so it's very important that we then kind

of just make sure that we have that formalised.

So by having the labels

and then by having the functions and the objects,

we can then have a formal description of how this all works together.

Now, why is this important for being for chemistry in the future?

Why are all of you who become chemists and drug discoverers and

or maybe even molecular biologists need to have digital chemistry where you can

actually communicate

what you've done to another person.

And they will won't they will be able to reproduce what you've done faithfully.

So you Oh, OK. You you took this test tube. You added this concentration of material.

You you added this amount of water and you added a to B.

You didn't add B to a. And there's all these simple things that

a computer wouldn't get wrong but a human

being if they weren't given the information,

they might arbitrarily say, I'll just mix B in first and then I'll add a

and and you may know,

if you've added acid into water or if you have acid and you drop in water

or if you have water and you drop in acid,

you get very different heats out and one is very dangerous and one is a lot safer.

And also, if you're stirring,

then you can reduce the amount of heat put out.

So this is, I think, a very important kind of fundamentals. So what am I trying to say?

Actually,

alchemy becoming traditional chemistry got the

first digital kick it got realisation.

We had a periodic table and a realisation.

There were atomic relationships and we needed

to weigh things and understand ratios.

Those fundamental building blocks that allows us to kind of balance

equations and understand how many different atoms there are in a molecule

are literally the fundamental objects that make up digital chemistry

and will be the things I'll be referring to.

But there's an additional property.

You go if I take these objects and I then combine them in a certain sequence,

I get certain outputs.

So there's this idea, like in a computer programme, I would put in some inputs

my programme would run and I'll get an output so a simple programme could be

two plus two.

Well, we all know the output is four, but it could be copper acetate plus this amine

so blue copper or greeny blue copper acetate.

Plus this amine equals heat plus a dark blue solution.

And so you can then connect

at

a quite fundamental level. The objects you put in

the ratios of the objects, the property of what you get out.

And this is really the beginnings of what

I would call digital chemistry and digital reaction control