README.md

---
tags:
- raman-spectroscopy
- pls-regression
- biocatalysis
- deep-eutectic-solvents
- green-chemistry
- metabolite-monitoring
- high-throughput-experimentation
- automated-pipetting
license: cc-by-4.0
language: en
pretty_name: "High-Throughput Raman Spectroscopic Monitoring of Adenosine Phosphates"
task_categories:
- tabular-regression
configs:
- config_name: default
  data_files:
  - split: train
    path: "train.csv"
  - split: validation
    path: "val.csv"
  - split: test
    path: "test.csv"
size_categories:
- n<1K
---

# HTRamanBioCatalysisAXP Dataset

## Dataset Overview

This dataset consists of **Raman spectra** tailored for the real-time monitoring of biocatalytic reactions. A key feature of this data is the use of **Deep Eutectic Solvents (DES)** as the reaction medium. While DES offers significant advantages for green chemistry and enzyme stability, it presents a challenge for analytical monitoring because the solvent contributes a dominant background signal, requiring robust regression models (like PLS) to extract the analyte concentrations.

### Biocatalytic Use Case: Adenosine Phosphate Monitoring
The dataset facilitates the quantification of the **adenosine signaling and energy cycle**. In biocatalysis, monitoring the conversion of these molecules is vital for understanding reaction kinetics and energy charge in cell-free systems. 

The primary challenge addressed here is the simultaneous quantification of four structurally similar molecules within a complex matrix. This is particularly useful for researchers developing **PAT (Process Analytical Technology)** tools for automated bioreactors or enzymatic cascades where traditional HPLC does not give adequate results.

## Target Parameters and Concentration Ranges

The concentrations represent the actual values achieved via a **Tecan Liquid Handling Robot**, ensuring high precision across the 344 samples.

| Analyte | Full Name | Unit |
| :--- | :--- | :--- |
| **Adenosine** | Adenosine | [g / L] |
| **ATP** | Adenosine Triphosphate | [g / L] |
| **ADP** | Adenosine Diphosphate | [g / L] |
| **AMP** | Adenosine Monophosphate | [g / L] |

## Data Acquisition

Raman spectra were recorded with a focus on reproducibility in a high-throughput environment:

* **Instrument:** Metrohm i-Raman Plus
* **Laser Wavelength:** 785 nm
* **Exposure Time:** 25 s
* **Laser Power:** 450 mW
* **Scans per Sample:** 5 (averaged)
* **Automation:** Fully automated pipetting and measurement via **Tecan Liquid Handling Robot**.

## Potential Applications
* **Chemometrics:** Developing baseline correction and signal decoupling algorithms.
* **Bioprocess Control:** Training models for real-time enzymatic reaction monitoring.
* **Transfer Learning:** Testing if models trained on DES-based Raman data can be adapted to aqueous or other ionic liquid environments.

## Citation

If you utilize this dataset in your research, please cite:

**BibTeX:**
```bibtex
@article{lange2025setup,
  title={A Setup for Automatic Raman Measurements in High-Throughput Experimentation},
  author={Lange, Christoph and Seidel, Simon and Altmann, Madeline and Stors, Daniel and Kemmer, Annina and Cai, Linda and Born, Stefan and Neubauer, Peter and Bournazou, M Nicolas Cruz},
  journal={Biotechnology and Bioengineering},
  volume={122},
  number={10},
  pages={2751--2769},
  year={2025},
  publisher={Wiley Online Library}
}
```