Advanced Mass Spectrometry Kit for Controlling Chemical Robots and Exploring Complex Chemical Systems
Lead Research Organisation:
University of Glasgow
Department Name: School of Chemistry
Abstract
We will use this kit to help us establish a world leading and unique capability for exploring real-time feedback control driven by very high resolution MS in the area of chemical cybernetics / chemical robotics. The emerging field of Chemical Cybernetics aims to build upon existing expertise in chemical robotics, complex networks, supramolecular self-assembly and automation, combined with newly available state-of-the-art chromatographic and mass spectrometric techniques to drive feedback control and artificial intelligence in complex chemical systems. The equipment requested in this proposal will allow the construction of a truly unique platform where advanced spectrometric techniques, usually only seen in metabolomics, are applied to chemical problems of low-abundance analyte identification and differentiation of complex mixtures over a broad spectrum of research, from optimisation of automated synthesis for a 'dial-a-molecule' devices to sequence specification in origins of life research to manufacturing and chemical discovery.
Planned Impact
We aim to enable our advanced mass spec kit for chemical robotic control to be adopted not only by other researchers and academics, but to transform the current world of chemistry by embracing digital technology and our developments in configurable chemical-robotic platforms for the discovery, optimisation, scale-up and control of chemistry. The outputs which will be made possible by the new platform will create also impacts in advanced proteomics, biopharma and metabolomics applications, including quantitation using isobaric tags, low level PTM analysis, data independent acquisition (DIA), and top down proteomics.
The Cronin group is also engaged with a number of industrial collaborators through our EPSRC programme grant and we will use these collaborations to help explore the use of the new kit and the robotic interface to problems set by our industrial collaborators.
The Cronin group is also engaged with a number of industrial collaborators through our EPSRC programme grant and we will use these collaborations to help explore the use of the new kit and the robotic interface to problems set by our industrial collaborators.
People |
ORCID iD |
Leroy Cronin (Principal Investigator) | |
Muffy Calder (Co-Investigator) |
Publications
Wilbraham L
(2021)
Digitizing Chemistry Using the Chemical Processing Unit: From Synthesis to Discovery.
in Accounts of chemical research
Szymanski JK
(2018)
Exploring Strategies To Bias Sequence in Natural and Synthetic Oligomers and Polymers.
in Accounts of chemical research
Surman AJ
(2019)
Environmental control programs the emergence of distinct functional ensembles from unconstrained chemical reactions.
in Proceedings of the National Academy of Sciences of the United States of America
She S
(2020)
Peptide sequence mediated self-assembly of molybdenum blue nanowheel superstructures.
in Chemical science
Sharma A
(2023)
Assembly theory explains and quantifies selection and evolution.
in Nature
Rauschen R
(2024)
Universal chemical programming language for robotic synthesis repeatability
in Nature Synthesis
Porwol L
(2020)
An Autonomous Chemical Robot Discovers the Rules of Inorganic Coordination Chemistry without Prior Knowledge
in Angewandte Chemie
Porwol L
(2020)
An Autonomous Chemical Robot Discovers the Rules of Inorganic Coordination Chemistry without Prior Knowledge.
in Angewandte Chemie (International ed. in English)
Marshall SM
(2021)
Identifying molecules as biosignatures with assembly theory and mass spectrometry.
in Nature communications
Marshall SM
(2022)
Formalising the Pathways to Life Using Assembly Spaces.
in Entropy (Basel, Switzerland)
Marshall SM
(2017)
A probabilistic framework for identifying biosignatures using Pathway Complexity.
in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Liu Y
(2021)
Exploring and mapping chemical space with molecular assembly trees.
in Science advances
Kitson PJ
(2016)
3D printing of versatile reactionware for chemical synthesis.
in Nature protocols
Kitson PJ
(2016)
The digital code driven autonomous synthesis of ibuprofen automated in a 3D-printer-based robot.
in Beilstein journal of organic chemistry
Gromski P
(2020)
Universal Chemical Synthesis and Discovery with 'The Chemputer'
in Trends in Chemistry
Glatzel S
(2016)
A Portable 3D Printer System for the Diagnosis and Treatment of Multidrug-Resistant Bacteria
in Chem
Duros V
(2019)
Intuition-Enabled Machine Learning Beats the Competition When Joint Human-Robot Teams Perform Inorganic Chemical Experiments.
in Journal of chemical information and modeling
Doran D
(2017)
A recursive microfluidic platform to explore the emergence of chemical evolution.
in Beilstein journal of organic chemistry
Doran D
(2021)
Exploring the sequence space of unknown oligomers and polymers
in Cell Reports Physical Science
Doran D
(2019)
Emergence of Function and Selection from Recursively Programmed Polymerisation Reactions in Mineral Environments.
in Angewandte Chemie (International ed. in English)
Colón-Santos S
(2019)
Taming the Combinatorial Explosion of the Formose Reaction via Recursion within Mineral Environments
in ChemSystemsChem
Colón-Santos S
(2019)
Taming the Combinatorial Explosion of the Formose Reaction via Recursion within Mineral Environments
in ChemSystemsChem
Asche S
(2021)
A robotic prebiotic chemist probes long term reactions of complexifying mixtures.
in Nature communications
Description | We have shown it is possible to use mass spec to explore and rank the complexity or information content of small molecules and use this to build a calibration curve for our PATH life detection system (PATH = pathway assembly technosignature heuristic]. Our findings have shown a key difference in the complexity of molecules which are known to arise from living systems and those which are formed from non-living processes. This will impact Origins of Life research and the search for extraterrestri |
Exploitation Route | NASA are using our findings to build new types of space probe for life detection. Breakthrough Prize are designing a space mission to Titan and possibly Europa for life detection using mass spec. |
Sectors | Aerospace, Defence and Marine,Chemicals,Digital/Communication/Information Technologies (including Software),Education,Manufacturing, including Industrial Biotechology,Culture, Heritage, Museums and Collections |
Description | We are using the kit to help develop a new life detection system to be used in conjunction with NASA and BreakthroughPrize to plan a space mission to search for life in the outer solar system. |
First Year Of Impact | 2017 |
Sector | Aerospace, Defence and Marine,Chemicals,Digital/Communication/Information Technologies (including Software),Education,Healthcare |
Impact Types | Cultural,Societal |
Title | The Chemputer |
Description | A universal modular robotic synthesiser which can undertake ca. 60% of the batch reactions in the chemical literature. This also includes the XDL language and ontology for translating chemical procedures into universally readable actionable code which can potentially be implemented in any robotic system. |
Type Of Material | Improvements to research infrastructure |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | 19 News outlets have reported on this discovery. Plans are underway to setup a spinout and patent aspects of the discovery. https://www.altmetric.com/details/45198487/news https://www.altmetric.com/details/51967737/news |
URL | http://www.chem.gla.ac.uk/cronin/chemify/ |
Description | Integrated Discovery Chemputer Toward Addiction Free Opiates |
Organisation | Arizona State University |
Department | School of Earth and Space Exploration |
Country | United States |
Sector | Academic/University |
PI Contribution | The Cronin group are experts in chemical robotics, database development, ELNs, machine learning for chemistry, theory, robotics, in particular the development of closed-loop engines capable of building databases, populating chemistry notebooks, programming chemistry robots, and developing real-time closed loop assays for assessing the real time spectroscopy, structure, and molecular diversity of chemical reactions. We have previously shown that the synthesis of a wide range of organic molecules is possible using our automated Chemputer reactor and that in-line analysis can provide real time data for optimisation algorithms. The main aim of this challenge is to develop and integrate components from multiple platforms into a unified chemical synthesis platform. To do this we have developed Chemical Description Language (XDL) to formalise the way chemists execute and report chemical protocols and synthesis procedures. This language allows the modular use of a wide range of hardware to carry out bespoke chemical synthesis. |
Collaborator Contribution | The team at ASU are experts in theory developing the networks for retrosynthetic analysis, exploring chemical space, and developing information measures to target novel opiate targets in chemical space using a network theory approach. We will use the Chemputer system and XDL language to search for novel molecules with target properties. To quantify the similarity of the search results to the intended goal we require a fitness function. This function is a mathematical description of the distance from the desired properties. The fitness function could, for example, compare two absorption spectra. We will design sensors so that the directly update the fitness function. This means that new discoverable molecules will be used to update the database and that potential new virtual libraries of accessible molecules will be fed into the database in real time. |
Impact | Proc. Natl. Acad. Sci. USA, 2019, 116, 5387-5392; Astrobiology, 2018, 18, 779-824 |
Start Year | 2018 |