Pooled sample-based workflow and software for medical data calibration

Systematic nonbiological variation frequently occurs within and between batches in medical data sets. We developed a seven-step workflow and software to calibrate metabolomic data sets by pooled samples as quality controls (PQCs). The software can adjust both within- and between-batch variance and perform rough, medium, and precise calibrations of the data set. Calibrated data sets can be combined directly with one another and with complementary information from various sources. It is user friendly with an integrated GUI, has lots of options, and is independent to data sources. It has been used successfully in numerous metabolomics studies and is available on request.