Solid-phase microextraction, gas chromatography, and mass spectrometry coupled with discriminant factor analysis and...

This study was performed to investigate the ability of using discriminant factor analysis (DFA) and an artificial neural network (ANN) to identify and quantify the number of Escherichia coli (ATCC 25922) in nutrient media from data generated by analysis of E. coli volatile metabolic compounds using solid-phase microextraction (SPME) coupled with gas chromatography (GC) and mass spectrometry (MS). E. coli was grown in super broth and incubated at 37 degrees C for 2 to 12 h. Numbers of E. coli were followed using a colony counting method. An SPME device was used to collect the volatiles from the headspace above the samples, and the volatiles were identified using GC-MS. DFA was used to classify the samples from different incubation times. From DFA, it was possible to differentiate super broth from media containing E. coli when cell numbers were 10(5) CFU or more. The potential to predict the number of E. coli from the SPME-GC-MS data was investigated using a multilayer perceptron (MLP) neural network with back propagation training. The MLP comprised an input layer, one hidden layer, and an output layer, with a hyperbolic tangent sigmoidal transfer function in the hidden layer and a linear transfer function in the output layer. Good prediction was found as measured by a regression coefficient (R2 = 0.996) between actual and predicted data.