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tags:
- raman-spectroscopy
- biotechnology
- benchtop-spectroscopy
- pls-regression
- tabular-regression
license: cc-by-4.0
language: en
pretty_name: Raman Spectra of Bioprocess Analytes Mettler Toledo
task_categories:
- tabular-regression
configs:
- config_name: default
data_files:
- split: train
path: "train.parquet"
- split: validation
path: "val.parquet"
- split: test
path: "test.parquet"
size_categories:
- n<1K
---
## Dataset Overview
This dataset contains Raman spectra of mixtures of glucose, sodium acetate, and magnesium sulfate. It is part of a series of 8 datasets that use eight different spectrometers that measure nearly the same samples. Some datasets have a bit more samples than others. Each spectrum is paired with ground truth concentration labels verified by enzymatic assays, reflecting the concentration ranges typically found in E. coli fermentation processes.
## Target Parameters and Concentration Ranges
The dataset contains measured Raman spectra of samples with different parameters from the following substances:
* **Glucose**
* **Acetate**
* **Magnesium Sulfate**
Reference values for the samples were measured using an HT analyzer (Cedex BioHT, Roche Diagnostics GmbH, Mannheim, Germany).
## Data Acquisition
Raman spectra were recorded using the follwing settings:
* **Instrument:** Mettler Toledo React Raman™ 802L
* **Laser Wavelength:** 785 nm
* **Exposure Time:** 6 s
* **Laser Power:** 400 mW
* **Scans per Sample:** 5
* **Number of Samples:** 55
* **Container Material:** Plastic
## Citation
Users should cite the original publication when using this dataset (Lange et. al. https://doi.org/10.1016/j.saa.2025.125861)
or **BibTex:**
```
@article{
LANGE2025125861,
title = {Comparing machine learning methods on Raman spectra from eight different spectrometers},
journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
volume = {334},
pages = {125861},
year = {2025},
issn = {1386-1425},
doi = {https://doi.org/10.1016/j.saa.2025.125861},
url = {https://www.sciencedirect.com/science/article/pii/S1386142525001672},
author = {Christoph Lange and Maxim Borisyak and Martin Kögler and Stefan Born and Andreas Ziehe and Peter Neubauer and M. Nicolas Cruz Bournazou},
keywords = {Raman spectroscopy, Machine learning, Partial least squares, Convolutional neural network},
}
```
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