The Application of SIMCA P+ in Shotgun Metabolomics Analysis of ZICHILIC-MS Spectra of Human Urine - Experience with the Shimadzu IT-TOF and Profiling Solutions Data Extraction Software

The search for bio markers of disease have moved from metabolites to proteins and to genes and back again as technology which was developed. Bio-analytical scientists have been trained for decades to methodically isolate, identify and measure specific molecules. Rapid separations coupled to mind blowing rapid mass spectral characterization and generating analytical profiles within minutes which contain incomprehensible amounts of data. As the old saying goes we “can’t see the wood for the trees”. The realization is that in this data rich age we no longer have to methodically isolate characterize and measure specific molecules. What is important is to identify which of the 100’s or 1000’s of resolved and measured “unknown” molecules is associated with the pathology for which we are interested. The goal is markers of clinical relevance and statistical examination of patterns of association is the new mantra of the biomedical analyst - so called shotgun analysis. However, as any clinical biomedical scientist will tell you; a biomarker has to be robust, easily, rapidly and cheaply measured if it is to be adopted in a hospital laboratory. Any shotgun analysis has to recognize these constraints and not just identify statistical outliers that are seen only sometimes in a few samples and not consistently in the majority of the pathology in question. We have applied the SIMCA P+ plus software in shotgun metabolomic analysis of pregnancy urine.