| Autor: |
Naima Nedjar-Arroume, Ludovic Duponchel, Cyril Ruckebusch, Pascal Dhulster, Didier Guillochon, Jean-Pierre Huvenne, Pierre Legrand, Brigitte Lignot |
| Rok vydání: |
1999 |
| Předmět: |
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| Zdroj: |
Analytica Chimica Acta. 396:241-251 |
| ISSN: |
0003-2670 |
| DOI: |
10.1016/s0003-2670(99)00477-8 |
| Popis: |
The hydrolysis of bovine hemoglobin produces specific peptides which have both hydrophobic and hydrophilic characters and are thus of major importance in biomedical and drug design researches. The global objective is to survey this reaction by infrared spectroscopy, as precisely as possible, compensating the method limitations by powerful chemometric treatments. In a first step of this study, we appreciated the effect on the protein secondary structure of the addition of ethanol in the buffer medium. We now focus on the evaluation, from the infrared spectra, of the degree of hydrolysis which is representative of the advancement of the reaction. Principal Component Analysis (PCA) enables proving that the information about the hydrolysis advancement is contained in the spectra especially in the amide I range since a through time classification of the samples along the first principal axis of the model is revealed. On the other hand, we use two well-known chemometrics approaches for the quantitative prediction of the hydrolysis degree. Artificial Neural Networks (ANNs) and Partial Least Square Regression (PLSR) models have been developed taking care to ensure the robustness of these methods. They both give satisfying results with regard to predictive abilities taking into account the complexity and quality of the spectra but PLSR enables the identification of the most important variables. With the help of these treatments, it is possible to measure the advancement of the reaction from the infrared spectra of the samples taken. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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