Comparison of three algorithms for the baseline correction of hyphenated data objects.

Abstract

Three novel two-way baseline correction algorithms, that is, orthogonal basis (OB), fuzzy optimal associative memory (FOAM), and polynomial fitting (PF), were evaluated with high performance liquid chromatography-mass spectrometry (HPLC-MS) and gas chromatography/mass spectrometry (GC/MS) data objects. Among these algorithms, both OB and FOAM are two-way baseline correction algorithms, which reconstruct the entire two-way backgrounds from blank data objects, while the PF algorithm is a pseudo-two-way method, which models each ion chromatogram baseline with a third-order polynomial. The performance of baseline correction methods was first evaluated with respect to the signal-to-noise ratios (SNRs) of 4 major peaks of the HPLC-MS total ion current (TIC) chromatograms of celery seed extracts. Then, the effect of baseline correction on pattern recognition was evaluated by using 42 two-way headspace (HS) solid phase microextraction (SPME) GC/MS data objects of 7 polychlorinated biphenyl (PCB) mixture standard solutions. Two types of classifiers, that is, a fuzzy rule-building expert system (FuRES) and partial least-squares-discriminant analysis (PLS-DA) were evaluated in parallel. Bootstrapped Latin partitions (BLPs) were used to give an unbiased and generalized evaluation of the classification accuracy. Results indicate that SNRs of major peaks of the TIC chromatogram representative of two-way HPLC-MS data objects are increased by baseline correction. In addition, higher prediction accuracies can be obtained by performing baseline correction on the entire GC/MS data set prior to pattern recognition. It is also found that proper data transformation is able to improve the performance of baseline correction. This report is the first of two-way baseline correction methods for hyphenated chromatography/mass spectrometry data objects. Both the orthogonal basis and FOAM baseline correction methods are novel in-house algorithms and proved to be generally effective for two-way baseline correction in the present study. Polynomial fitting is a conventional baseline correction method for one-way data objects and is applied to two-way data objects for the first time. It is applicable when blank data objects are unavailable.