Continuous collective analysis of chemical reactions

Maowei Hu, Lei Yang, Nathaniel Twarog, Jason Ochoada, Yong Li, Eirinaios I. Vrettos, Arnaldo X. Torres-Hernandez, James B. Martinez, Jiya Bhatia, Brandon M. Young, Jeanine Price, Kevin McGowan, Theresa H. Nguyen, Zhe Shi, Matthew Anyanwu, Mary Ashley Rimmer, Shea Mercer, Zoran Rankovic, Anang A. Shelat and Daniel J. Blair ()
Additional contact information
Maowei Hu: St Jude Children’s Research Hospital
Lei Yang: St Jude Children’s Research Hospital
Nathaniel Twarog: St Jude Children’s Research Hospital
Jason Ochoada: St Jude Children’s Research Hospital
Yong Li: St Jude Children’s Research Hospital
Eirinaios I. Vrettos: St Jude Children’s Research Hospital
Arnaldo X. Torres-Hernandez: St Jude Children’s Research Hospital
James B. Martinez: St Jude Children’s Research Hospital
Jiya Bhatia: St Jude Children’s Research Hospital
Brandon M. Young: St Jude Children’s Research Hospital
Jeanine Price: St Jude Children’s Research Hospital
Kevin McGowan: St Jude Children’s Research Hospital
Theresa H. Nguyen: St Jude Children’s Research Hospital
Zhe Shi: St Jude Children’s Research Hospital
Matthew Anyanwu: St Jude Children’s Research Hospital
Mary Ashley Rimmer: St Jude Children’s Research Hospital
Shea Mercer: St Jude Children’s Research Hospital
Zoran Rankovic: St Jude Children’s Research Hospital
Anang A. Shelat: St Jude Children’s Research Hospital
Daniel J. Blair: St Jude Children’s Research Hospital

Nature, 2024, vol. 636, issue 8042, 374-379

Abstract: Abstract The automated synthesis of small organic molecules from modular building blocks has the potential to transform our capacity to create medicines and materials1–3. Disruptive acceleration of this molecule-building strategy broadly unlocks its functional potential and requires the integration of many new assembly chemistries. Although recent advances in high-throughput chemistry4–6 can speed up the development of appropriate synthetic methods, for example, in selecting appropriate chemical reaction conditions from the vast range of potential options, equivalent high-throughput analytical methods are needed. Here we report a streamlined approach for the rapid, quantitative analysis of chemical reactions by mass spectrometry. The intrinsic fragmentation features of chemical building blocks generalize the analyses of chemical reactions, allowing sub-second readouts of reaction outcomes. Central to this advance was identifying that starting material fragmentation patterns function as universal barcodes for downstream product analysis by mass spectrometry. Combining these features with acoustic droplet ejection mass spectrometry7,8 we could eliminate slow chromatographic steps and continuously evaluate chemical reactions in multiplexed formats. This enabled the assignment of reaction conditions to molecules derived from ultrahigh-throughput chemical synthesis experiments. More generally, these results indicate that fragmentation features inherent to chemical synthesis can empower rapid data-rich experimentation.

Date: 2024
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DOI: 10.1038/s41586-024-08211-4

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