Deep chemometrics using one‐dimensional convolutional neural networks for predicting crude oil properties from FTIR spectral data
Bibliographic record
Abstract
Abstract The determination of physicochemical properties of crude oils is a very important and time‐intensive process that needs elaborate laboratory procedures. Over the last few decades, several correlations have been developed to estimate these properties, but they have been very limited in their scope and range. In recent years, methods based on spectral data analysis have been shown to be very promising in characterizing petroleum crude. In this work, the physicochemical properties of crude oils using Fourier transform infrared (FTIR) spectrums are predicted. A total of 107 samples of FTIR spectral data consisting of 6840 wavenumbers is used. One dimensional convolutional neural networks (CNNs) were used employing FTIR spectral data as the one‐dimensional input and Keras and TensorFlow were used for model building. The Root Mean Square Error decreased from 160 to around 60 for viscosity when compared to previous machine learning methods like partial least squares (PLS), principal component regression (PCR), and partial least squares regression with genetic algorithm (PLS‐GA) on the same data. The important hyper‐parameters of the CNN were optimized. In addition, a comparison of results obtained with different neural network architectures is presented. Some common preprocessing techniques were also tested on the spectral data to determine their impact on model performance. To increase interpretability, the intermediate neural network layers were analyzed to reveal what the convolutions represented, and sensitivity analysis was done to gather key insights about the wavenumbers that were the most important for prediction of the crude oil properties using the neural network.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".