Characterization of paraffin oils and petrolatum using LDI‐TOF MS and principle component analysis

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Abstract
Laser desorption/ionization time‐of‐flight mass spectrometry (LDI‐TOF MS) followed by evaluation of the mass spectra with principal component analysis (PCA) was used for the in‐depth characterization of paraffin oils (mineral oils) and petrolatum (paraffin jelly) samples. These raw materials are liquid and semisolid mixtures of hydrocarbons obtained from petroleum. Mass spectrometric analysis was done using a solvent‐free sample preparation with silver trifluoroacetate. The analysis was carried out on a commercially available matrix‐assisted laser desorption/ionization time‐of‐flight mass spectrometer.Mass spectra were evaluated using parameters calculated from the areas of different alkane and cycloalkane species and by PCA. The ratios between specific peak areas were chosen as PCA‐input data instead of the less reproducible absolute peak areas.The principal components enable comparison of a large number of samples and can also be used for visualization of data. In this work, it is clearly demonstrated that combining LDI‐TOF MS and PCA provides a fast and efficient tool for the characterization of paraffin oils and petrolatum. Petrolatum and four different kinds of paraffin oil were analyzed and the results compared with other analytical methods.

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