PXD045953

PXD045953 is an original dataset announced via ProteomeXchange.

Title	Ultra-High-Throughput Mapping of the Chemical Space of Asymmetric Catalysis Enables Accelerated Reaction Discovery
Description	The discovery of highly enantioselective catalysts and elucidating their generality face great challenges due to the complex multidimensional chemical space of asymmetric catalysis and inefficient screening methods. Here, we develop a general strategy for ultra-high-throughput mapping the chemical space of asymmetric catalysis by escaping the time-consuming chiral chromatography separation. The ultrafast (~1000 reactions/day) and accurate (median error < ±1%) analysis of enantiomeric excess are achieved through the ion mobility-mass spectrometry combines with the diastereoisomerization strategy. A workflow for accelerated asymmetric reaction screening is established and verified by mapping the large-scale chemical space of more than 1600 reactions of α-asymmetric alkylation of aldehyde with organocatalysis and photocatalysis. Importantly, a class of high-enantioselectivity primary amine organocatalysts of 1,2-diphenylethane-1,2-diamine-based sulfonamides is discovered by the accelerated screening, and the mechanism for high-selectivity is demonstrated by computational chemistry. This study provides a practical and robust solution for large-scale screening and discovery of asymmetric reactions.
HostingRepository	iProX
AnnounceDate	2023-10-18
AnnouncementXML	Submission_2023-12-04_20:59:20.511.xml
DigitalObjectIdentifier
ReviewLevel	Peer-reviewed dataset
DatasetOrigin	Original dataset
RepositorySupport	Unsupported dataset by repository
PrimarySubmitter	Wenjing Nie
SpeciesList	scientific name: Acyrthosiphon pisum; NCBI TaxID: 7029;
ModificationList	acetylated residue
Instrument	timsTOF Pro

Revision	Datetime	Status	ChangeLog Entry
0	2023-10-06 23:57:05	ID requested
1	2023-10-17 21:54:42	announced
⏵ 2	2023-12-04 20:59:21	announced	2023-12-05: Update publication information.

Nie W, Wan Q, Sun J, Chen M, Gao M, Chen S, Ultra-high-throughput mapping of the chemical space of asymmetric catalysis enables accelerated reaction discovery. Nat Commun, 14(1):6671(2023) [pubmed]

submitter keyword: Ultra-High-Throughput Screening,Rapid chiral analysis

Suming Chen
contact affiliation	The Institute for Advanced Studies, Wuhan University
contact email	chensm@iccas.ac.cn
lab head
Wenjing Nie
contact affiliation	The Institute for Advanced Studies, Wuhan University
contact email	2019206490035@whu.edu.cn
dataset submitter

iProX dataset URI