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.


DATA-SPECIFIC INFORMATION FOR: InitialRate_*.xlsx

These Excel files contain raw data from initial rate measurements of the aldol reaction catalyzed by L-threonine aldolases, using various substrate concentrations. The files include:

- InitialRate_ThreoPhenylserine_Varied.xlsx – Initial rates measured with varied concentrations of L-threo-β-phenylserine.
- InitialRate_Glycine_Varied_50mM_Benzaldehyde.xlsx – Initial rates measured with varied glycine concentrations and constant benzaldehyde (50 mM).
- InitialRate_Benzaldehyde_Varied_1000mM_Glycine.xlsx – Initial rates measured with varied benzaldehyde concentrations and high glycine (1000 mM).

The measurements were performed using an 80 MHz benchtop NMR spectrometer (Spinsolve 80 Carbon ULTRA, Magritek) to support progress curve analysis. The resulting kinetic parameters are discussed in the corresponding publication.