Nessa the Chemist

@SuperScienceGrl

Links

I also have a Learn organic chemistry online page, with problem sets, total synthesis databases, group meeting slides, resource collections, and more.

Research Tools

Chemistry Reference Resolver Chemistry Reference Resolver
Mendeley Image: books by Abdo from the Noun Project
Chemical Vendor Search Chemical Vendor Search
Ring Replacement Recommender Image by Mfomich, CC0
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Image by Fredrik Edfors at the Noun Project
ESI Common Background Ions Image by Fredrik Edfors at the Noun Project
nmrpeaks.com nmrpeaks.com
The Schlenk link survival guide The Schlenk line survival guide
Chemistry Tips & Tricks Chemistry Tips & Tricks
101 Ways to design an experiment 101 Ways to design an experiment
Not Voodoo X Not Voodoo X.4
Boiling Point Calculator Image: Kettle by Jennifer Maestas from the Noun Project

Writing and Presentation Tools

Synthesis Workshop Communication in Organic Synthesis
Character Map Character Map
Totally Synthetic ChemDraw StyleSheet Totally Synthetic ChemDraw stylesheet by Paul Docherty
ChemDraw Tips Chemdraw Tips
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Chem-Station templates Chem-Station templates/span>
Automatic Compound Numbering Automatic Compound Numbering
SCRE (System for Characterizing and Reporting Easily) SCRE
ZoteroBib zbib.org
University of Manchester Academic Phrasebank University of Manchester Academic Phrasebank
Constructing an Abstract Constructing an Abstract
Paper Rater Free Paper Grader
Seminar on Seminars Seminar on Seminars

HTE

High-throughput experimentation (HTE) is an enabling technology for pharma and other, diverse fields (polymers, battery technology, materials chemistry, biotechnology). The most important difference from bench chemistry is being prepared to adopt an HTE mindset, but HTE can be used for a variety of purposes including reaction optimization, parallel synthesis, crystallization, formulation, and physicochemical measurements. People often ask about recommended papers for how to get into HTE, particularly for small-molecule and reaction optimization purposes, so here is a non-exhaustive list of some great ones. Note: I'm not endorsing any companies involved with the publications.

Luigi da Via (GSK) and I also curate a Peeriodicals overlay journal, where you can read or subscribe for updates of new, relevant, small-molecule HTE papers. You can subscribe by email above, or just follow the RSS feed.

You can view a list of upcoming automation conferences at this link, or a list of upcoming conferences on all chemistry topics here.

The ACS eBook The Power of High-Throughput Experimentation goes across all the following categories, and is an amazing resource written by HTE experts from around the world! I put in a chapter on Data Visualization in High-Throughput Experimentation.

Volume 1: General Topics and Enabling Technologies for Synthesis and Catalysis

Volume 2: Case Studies from Drug Discovery, Drug Development, and Catalyst Discovery

Myths of high-throughput experimentation and automation in chemistry

Matthew J Gaunt, Jacob M Janey, Danielle M Schultz, Tim Cernak
Chem 2021, 7, 2259–2260
10.1016/j.chempr.2021.08.012

The Evolution of High-Throughput Experimentation in Pharmaceutical Development and Perspectives on the Future

Steven M Mennen, Carolina Alhambra, C Liana Allen, Mario Barberis, Simon Berritt, Thomas A Brandt, Andrew D Campbell, Jesús Castañón, Alan H Cherney, Melodie Christensen, David B Damon, J Eugenio de Diego, Susana García-Cerrada, Pablo García-Losada, Rubén Haro, Jacob Janey, David C Leitch, Ling Li, Fangfang Liu, Paul C Lobben, David WC MacMillan, Javier Magano, Emma McInturff, Sebastien Monfette, Ronald J Post, Danielle Schultz, Barbara J Sitter, Jason M Stevens, Iulia I Strambeanu, Jack Twilton, Ke Wang, Matthew A Zajac
Org. Process Res. Dev. 2019, 23, 1213–1242
10.1021/acs.oprd.9b00140

The power and accessibility of high-throughput methods for catalysis research

C Liana Allen, David C Leitch, Michael S Anson, Matthew A Zajac
Nature Catal. 2019, 2, 2–4
10.1038/s41929-018-0220-4

Rise of the Robots

Nessa Carson
Chem. Eur. J. 2020, 26, 3194–3196
10.1002/chem.202000656

High throughput analysis enables high throughput experimentation in pharmaceutical process research

Christopher J Welch
React. Chem. Eng. 2019, 4, 1895–1911
10.1039/c9re00234k

Reaction screening in multiwell plates: high-throughput optimization of a Buchwald–Hartwig amination

Adam Cook, Roxanne Clément, Stephen G Newman
Nat. Protoc. 2021, 16, 1152–1169
10.1038/s41596-020-00452-7

Practical High-Throughput Experimentation for Chemists

Michael Shevlin
ACS Med. Chem. Lett. 2017, 8, 601–607
10.1021/acsmedchemlett.7b00165

A Perspective on the Analytical Challenges Encountered in High-Throughput Experimentation

Rachel Grainger, Stuart Whibley
Org. Process Res. Dev. 2021, 25, 354–364
10.1021/acs.oprd.0c00463

Autonomous platforms for data-driven organic synthesis

Wenhao Gao, Priyanka Raghavan, Connor W Coley
Nat. Commun. 2022, 1075
10.1038/s41467-022-28736-4

The Power of High-Throughput Experimentation in Homogeneous Catalysis Research for Fine Chemicals

Johannes G de Vries, André HM de Vries
Eur. J. Org. Chem. 2003, 799–811
10.1002/ejoc.200390122

Autonomous Discovery in the Chemical Sciences Part I: Progress

Connor W Coley, Natalie S Eyke, Klavs F Jensen
Angew. Chem. Int. Ed. 2020, 59, 22858–22893
10.1002/anie.201909987

Autonomous Discovery in the Chemical Sciences Part II: Outlook

Connor W Coley, Natalie S Eyke, Klavs F Jensen
Angew. Chem. Int. Ed. 2020, 59, 23414–23436
10.1002/anie.201909989

High-Throughput Experimentation as an Accessible Technology for Academic Organic Chemists in Europe and Beyond

Xisco Caldentey, Eugénie Romero
Chem. Methods 2023, e202200059
10.1002/cmtd.202200059

Automation and computer-assisted planning for chemical synthesis: A primer

Yuning Shen, Julia E Borowski, Melissa A Hardy, Richmond Sarpong, Abigail G Doyle, Tim Cernak
Nat. Rev. Methods Primers 2021, 1, 23
10.1038/s43586-021-00022-5

Engineering Chemistry Innovation

Jeffrey Y Pan
ACS Med. Chem. Lett. 2019, 10, 703–707
10.1021/acsmedchemlett.9b00096

Nanomole-scale high-throughput chemistry for the synthesis of complex molecules

Alexander Buitrago Santanilla, Erik L Regalado, Tony Pereira, Michael Shevlin, Kevin Bateman, Louis-Charles Campeau, Jonathan Schneeweis, Simon Berritt, Zhi-Cai Shi, Philippe Nantermet, Yong Liu, Roy Helmy, Christopher J Welch, Petr Vachal, Ian W Davies, Tim Cernak, Spencer D Dreher
Science 2015, 347, 49–53
10.1126/science.1259203

High Throughput Strategies for the Discovery and Optimization of Catalytic Reactions

Eric S Isbrandt, Ryan J Sullivan, Stephen G Newman
Angew. Chem. Int. Ed. 2019, 58, 7180–7191
10.1002/anie.201812534

High-Throughput Automation in Chemical Process Development

Joshua A Selekman, Jun Qiu, Kristy Tran, Jason Stevens, Victor Rosso, Eric Simmons, Yi Xiao, Jacob Janey
Annu. Rev. Chem. Biomol. Eng. 2017, 8, 525–547
10.1146/annurev-chembioeng-060816-101411

Recent Advances in High-Throughput Automated Powder Dispensing Platforms for Pharmaceutical Applications

Matthew N Bahr, Mark A Morris, Noah P Tu, Aakankschit Nandkeolyar
Org. Process Res. Dev. 2020, 24, 2752–2761
10.1021/acs.oprd.0c00411

Recent Advances in High-Throughput Automated Powder Dispensing Platforms for Pharmaceutical Applications

Matthew N Bahr, David B Damon, Simon D Yates, Alexander S Chin, J David Christopher, Samuel Cromer, Nicholas Perrotto, Jorge Quiroz, Victor Rosso
Org. Process Res. Dev. 2018, 22, 1500–1508
10.1021/acs.oprd.8b00259

Automated High-Throughput Partition Coefficient Determination with Image Analysis for Rapid Reaction Workup Process Development and Modeling

Sophie Duffield, Luigi da Vià, Amelia Celeste Bellman, Fabio Chiti
Org. Process Res. Dev. 2021, 25, 2738–2746
10.1021/acs.oprd.1c00343

A Validated “Pool and Split” Approach to Screening and Optimization of Copper-Catalyzed C–N Cross-Coupling Reactions

Raphael R Steimbach, Philipp Kollmus, Marco Santagostino
J. Org. Chem. 2021, 86, 1528–1539
10.1021/acs.joc.0c02392

A “Pool and Split” Approach to the Optimization of Challenging Pd-Catalyzed C–N Cross-Coupling Reactions

James M Fordham, Philipp Kollmus, Monika Cavegn, Regina Schneider, Marco Santagostino
J. Org. Chem. 2022, Articles ASAP
10.1021/acs.joc.2c00104

Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods

Peter S Kutchukian, James F Dropinski, Kevin D Dykstra, Bing Li, Daniel A DiRocco, Eric C Streckfuss, Louis-Charles Campeau, Tim Cernak, Petr Vachal, Ian W Davies, Shane W Krska, Spencer D Dreher
Chem. Sci. 2016, 7, 2604–2613
10.1039/C5SC04751J

MISER chromatography (multiple injections in a single experimental run): the chromatogram is the graph

Christopher J Welch, Xiaoyi Gong, Wes Schafer, Edwin C Pratt, Tanja Brkovic, Zainab Pirzada, James F Cuff, Birgit Kosjek
Tetrahedron Asymmetry 2010, 21, 1674–1681
10.1016/j.tetasy.2010.05.029

High-Throughput Reaction Screening with Nanomoles of Solid Reagents Coated on Glass Beads

Noah P Tu, Amanda W Dombrowski, Gashaw M Goshu, Anil Vasudevan, Stevan W Djuric, Ying Wang
Angew. Chem. Int. Ed. 2019, 58, 7987–7991
10.1002/anie.201900536

Versatile Methods to Dispense Submilligram Quantities of Solids Using Chemical-Coated Beads for High-Throughput Experimentation

M Cynthia Martin, Gashaw M Goshu, Jeffery R Hartnell, Collin D Morris, Ying Wang, Noah P Tu
Org. Process Res. Dev. 2019, 23, 1900–1907
10.1021/acs.oprd.9b00213

High-Throughput Electrochemistry: State of the Art, Challenges, and Perspective

Alfie G Wills, Sylvain Charvet, Claudio Battilocchio, Christopher C Scarborough, Katherine MP Wheelhouse, Darren L Poole, Nessa Carson, Julien C Vantourout
Org. Process Res. Dev. 2021, 25, 2587–2600
10.1021/acs.oprd.1c00167

High-Throughput Analysis for High-Throughput Experimentation in Organic Chemistry

W Schafer, X Bu, X Gong, LA Joyce, CJ Welch
Ed. Paul Knochel, Ch. 9.02 in Comprehensive Organic Synthesis II (Second Edition), Elsevier, 2014. pp. 28–53
10.1016/B978-0-08-097742-3.00921-6

A platform for automated nanomole-scale reaction screening and micromole-scale synthesis in flow

Damith Perera, Joseph W Tucker, Shalini Brahmbhatt, Christopher J Helal, Ashley Chong, William Farrell, Paul Richardson, Neal W Sach
Science 2018, 359, 429–434
10.1126/science.aap9112

Nanoscale synthesis and affinity ranking

Nathan J Gesmundo, Bérengère Sauvagnat, Patrick J Curran, Matthew P Richards, Christine L Andrews, Peter J Dandliker, Tim Cernak
Nature 2018, 557, 228–232
10.1038/s41586-018-0056-8

Reagent Design and Ligand Evolution for the Development of a Mild Copper-Catalyzed Hydroxylation Reaction

Patrick S Fier, Kevin M Maloney
Org. Lett. 2017, 19, 3033–3036
10.1021/acs.orglett.7b01403

Enabling synthesis in fragment-based drug discovery by reactivity mapping: photoredox-mediated cross-dehydrogenative heteroarylation of cyclic amines

Rachel Grainger, Tom D Heightman, Steven V Ley, Fabio Lima, Christopher N Johnson
Chem. Sci. 2019, 10, 2264–2271
10.1039/C8SC04789H

Predicting Performance of Photochemical Transformations for Scaling Up in Different Platforms by Combining High-Throughput Experimentation with Computational Modeling

Melda Sezen-Edmonds, Jose E Tabora, Benjamin M Cohen, Serge Zaretsky, Eric M Simmons, Trevor C Sherwood, Antonio Ramirez
Org. Process Res. Dev. 2020, 24, 2128–2138
10.1021/acs.oprd.0c00182

Microtiter Plate (MTP) Reaction Screening and Optimization of Surfactant Chemistry: Examples of Suzuki–Miyaura and Buchwald–Hartwig Cross-Couplings in Water

Cara E Brocklehurst, Fabrice Gallou, J Constanze D Hartwieg, Marco Palmieri, Dominik Rufle
Org. Process Res. Dev. 2018, 22, 1453–1457
10.1021/acs.oprd.8b00200

The Open Reaction Database

Steven M Kearnes, Michael R Maser, Michael Wleklinski, Anton Kast, Abigail G Doyle, Spencer D Dreher, Joel M Hawkins, Klavs F Jensen, Connor W Coley
J. Am. Chem. Soc. 2021, 143, 18820–18826
10.1021/jacs.1c09820

Predicting Reaction Yields via Supervised Learning

Andrzej M Żurański, Jesus I Martinez Alvarado, Benjamin J Shields, Abigail G Doyle
Acc. Chem. Res. 2021, 54, 1856–1865
10.1021/acs.accounts.0c00770

Bayesian reaction optimization as a tool for chemical synthesis

Benjamin J Shields, Jason Stevens, Jun Li, Marvin Parasram, Farhan Damani, Jesus I Martinez Alvarado, Jacob M Janey, Ryan P Adams, Abigail G Doyle
Nature 2021, 590, 89–96
10.1038/s41586-021-03213-y

Ultrahigh-Throughput Experimentation for Information-Rich Chemical Synthesis

Babak Majhour, Yuning Shen, Tim Cernak
Acc. Chem. Res. 2021, 54, 2337–2346
10.1021/acs.accounts.1c00119

Changing the HTS Paradigm: AI-Driven Iterative Screening for Hit Finding

Gabriel HS Dreiman, Magda Bictash, Paul V Fish, Lewis Griffin, Fredrik Svensson
SLAS Discov. 2021, 26, 257–262
10.1177/2472555220949495

Next-Generation Experimentation with Self-Driving Laboratories

Florian Häse, Loïc M Roch, Alán Aspuru-Guzik
Trends Chem. 2019, 1, 282–291
10.1016/j.trechm.2019.02.007

Laboratory automation & accelerated synthesis: Empowering tomorrow's chemist

US National Academies (3.5 + 2.5 h)
Marty Burke, Nicola Pohl, Robert Maleczka, Spencer Dreher, Matt Bio, Benji Maruyama, Ying Wang, Anne LaPointe, Klavs Jensen, Lee Cronin, Andy Cooper, Nicholas Ball, Mimi Hii, Rachel Switzky, Jin Cha, Tim Jamison, Shane Krska, Arsalan Mirjafari, Alán Aspuru-Guzik, Joseph DeSimone, Rebecca Doerge, May 2021

Accessible high-throughput experimentation: From startup to scale

Cell Press (51 min)
Tim Cernak, Dani Schultz, Jake Janey, Matt Gaunt, Sep 2021

Accelerating research via high throughput workflows

Unchained Labs YouTube Channel (36 min)
Paul Clark, May 2021

Making high-throughput experimentation more accessible and efficient

Unchained Labs YouTube Channel (33 min)
Georg Wuitschik, May 2021

Bayesian optimization for chemical synthesis

Unchained Labs YouTube Channel (58 min)
Abby Doyle, Jason Stevens, May 2021

Hybrid mechanistic & machine learning models,
Data management for high-throughput chemistry

VISTA conference (63 min)
Kjell Jorner, Nessa Carson, Jul 2021

Artificial intelligence-driven autonomous lab by IBM & ChemSpeed

Chemspeed Technologies (50 min)
Teodoro Laino

Driving digital transformation in the lab with structured and accessible research data

Lab of the Future Digital Dialogues (63 min)
Martin Romacker, Andreas Steinle, Haydn Boehm, Oct 2020

Data science-driven autonomous reaction optimization by UBC, Merck Co Ltd & ChemSpeed

Chemspeed Technologies (46 min)
Melodie Christensen (slides available here)

Bayesian reaction optimization: Part I, Part II

Center for Computer-Assisted Synthesis (8 + 15 min)
Abby Doyle, Jason Stevens, Mar 2021

20/15 Visioneers Conference Recordings

Recordings of multiple conferences

Coding

Interesting

My highlighted periodic table Highlightable periodic table
Bristol University Molecule of the Month Bristol University Molecule of the Month
Podcast: the Periodic Bagel The Periodic Bagel podcast
IBM RXN logo IBM RXN logo
Oxford University Scientific Society logo OUSS logo