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Datasets:
chlange
/
FuelRamanSpectraBenchtop

Tasks:
Tabular Regression
Modalities:
Tabular
Formats:
parquet
Languages:
English
Size:
< 1K
Tags:
raman-spectroscopy
fuel-analysis
octane-number
additive-determination
benchtop-spectroscopy
pls-regression
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metadata
tags:
  - raman-spectroscopy
  - fuel-analysis
  - octane-number
  - additive-determination
  - benchtop-spectroscopy
  - pls-regression
license: cc-by-4.0
language: en
pretty_name: Gasoline Raman Spectroscopy Dataset (Benchtop)
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 for the analysis and prediction of key parameters in commercial fuel samples (gasoline). It includes spectra of 179 fuel samples from various refineries.

The dataset is designed for training models, such as Partial Least Squares (PLS) regression, to quickly and easily determine critical fuel characteristics like the Research Octane Number (RON) and the content of oxygenated additives, without the need for time-consuming standard laboratory procedures. The data from the benchtop instrument showed higher resolution and generally led to more accurate and precise predictions compared to the handheld system. The data can be used for single-target (PLS-1) or simultaneous multi-target (PLS-2) prediction models.

Target Parameters and Concentration Ranges

The dataset contains measured Raman spectra correlated with reference values for the following comprehensive list of key parameters, determined according to respective norms (ASTM/DIN):

  • Research Octane Number (RON)
  • Motor Octane Number (MON)
  • Ethanol Content (%)
  • Ethyl Tert-Butyl Ether (ETBE)
  • Methyl Tert-Butyl Ether (MTBE)
  • Density at 15°C
  • Water Content
  • Oxygenates Content
  • Oxygen Content
  • Olefins Content
  • Aromatics Content
  • Benzene Content

Reference values for RON were available for all 179 samples, while other parameters (including various additive contents) were available for subsets of the samples (e.g., 164 samples for some additives).

Data Acquisition

Raman spectra were recorded using a benchtop NXR FT-Raman spectrometer (Thermo Fisher Scientific).

  • Instrument: NXR FT-Raman spectrometer connected to a Nicolet 6700 FTIR spectrometer.
  • Laser Wavelength: 1064 nm with a power of 0.9 W.
  • Spectral Range: The raw data ranged from 3800 to 100
  • Sample Preparation: 1.5 mL of fuel was analyzed in liquid chromatography (LC) vials.

Citation

Users should cite the two original publication when using this dataset.

Full Citation: