This readme file was generated on 2025-06-30 by Luca Schmidt

GENERAL INFORMATION

Title of Dataset: 
Concentration Data of the Aldol Reaction Catalyzed by L-threonine Aldolases Measured by In-Line NMR

Author/Principal Investigator Information
Name: Luca F. Schmidt
ORCID: https://orcid.org/0000-0002-2203-096X
Institution: Hamburg University of Technology, Institute of Technical Biocatalysis
Address: Denickestr. 15, 21073 Hamburg, Germany
Email: luca.schmidt@tuhh.de

Author/Associate or Co-investigator Information
Name: Andreas Liese
ORCID: 
Institution: Hamburg University of Technology
Address: Denickestr. 15, 21073 Hamburg, Germany
Email: liese@tuhh.de

Date of data collection: Approx. 2024-01 to 2024-06

Geographic location of data collection: Hamburg, Germany

Information about funding sources that supported the collection of the data: 
Deutsche Forschungsgemeinschaft (DFG), grant number GR 454753456


SHARING/ACCESS INFORMATION

Licenses/restrictions placed on the data: Open Access – reuse permitted with citation

Links to publications that cite or use the data: [to be added upon publication]

Links to other publicly accessible locations of the data: 
https://doi.org/10.15480/882.15279

Links/relationships to ancillary data sets: Not applicable

Was data derived from another source?
If yes, list source(s): No

Recommended citation for this dataset: 
Luca F. Schmidt et al. (2025). Concentration Data of the Aldol Reaction Catalyzed by L-threonine Aldolases Measured by In-Line NMR. Hamburg University of Technology. https://doi.org/10.15480/882.15279


DATA & FILE OVERVIEW

File List: 
- Multiple Excel files (.xls) with time-resolved concentration data of benzaldehyde, glycine, L-threo-β-phenylserine, and L-erythro-β-phenylserine.

Relationship between files, if important: Each file corresponds to a different substrate concentration setting (see publication or supplementary data).

Additional related data collected that was not included in the current data package: NMR spectra, docking simulations (available in Supporting Information).

Are there multiple versions of the dataset? No


METHODOLOGICAL INFORMATION

Description of methods used for collection/generation of data: 
Benchtop NMR (Spinsolve 80 Carbon ULTRA) was used to monitor batch aldol reactions in real-time. Reaction conditions and measurement protocols are detailed in the related manuscript and supplementary information.

Methods for processing the data: 
Spectra were processed with PEAXACT 5.7 (baseline subtraction, phase correction, normalization) and analyzed via Complemental Hard Modeling. Resulting concentrations were extracted and organized in Excel format.

Instrument- or software-specific information needed to interpret the data: 
Spinsolve 80 Carbon ULTRA (Magritek), PEAXACT 5.7, Python 3.11.9 with SciPy (odeint, differential_evolution)

Standards and calibration information, if appropriate: NMR chemical shift referencing and peak integration calibration with standard solutions.

Environmental/experimental conditions: 
Buffered aqueous solution (50 mmol/L potassium phosphate, pH 8), 30 °C, 0.5 mL/min flow in circulating batch system.

Describe any quality-assurance procedures performed on the data: 
Shimming and normalization were performed before each measurement; phase and baseline corrections were applied post-measurement. Each measurement was performed in triplicate.

People involved with sample collection, processing, analysis and/or submission: 
Luca F. Schmidt, Victoria Bueschler, Logia Jolly, Harald Gröger, Andreas Liese


DATA-SPECIFIC INFORMATION FOR: [ConcentrationData_xxx.xls]

Number of variables: 4 (concentration of: benzaldehyde, glycine, L-threo-β-phenylserine, L-erythro-β-phenylserine)

Number of cases/rows: Varies by file, typically 100–500 time points

Variable List: 
- Time [s]
- [BA] – Benzaldehyde concentration [mmol/L]
- [GLY] – Glycine concentration [mmol/L]
- [Threo] – L-threo-β-phenylserine concentration [mmol/L]
- [Erythro] – L-erythro-β-phenylserine concentration [mmol/L]

Missing data codes: NA – not applicable; no missing data present

Specialized formats or other abbreviations used: 
“BA”, “GLY”, “Threo”, “Erythro” refer to chemical species used or formed in the reaction.