Streamlining Quality Review of Mass Spectrometry Data in the Clinical Laboratory by Use of Machine Learning

Context.— Turnaround time and productivity of clinical mass spectrometric (MS) testing are hampered by time-consuming manual review of the analytical quality of MS data before release of patient results. Objective.— To determine whether a classification model created by using standard machine learning algorithms can verify analytically acceptable MS results and thereby reduce manual review requirements. Design.— We obtained retrospective data from gas chromatography–MS analyses of 11-nor-9-carboxy-delta-9-tetrahydrocannabinol (THC-COOH) in 1267 urine samples. The data for each sample had been labeled previously as either analytically unacceptable or acceptable by manual review. The dataset was randomly split into training and test sets (848 and 419 samples, respectively), maintaining equal proportions of acceptable (90%) and unacceptable (10%) results in each set. We used stratified 10-fold cross-validation in assessing the abilities of 6 supervised machine learning algorithms to distinguish unacceptable ...