interlab was developed as a software tool to perform consensus analysis on spectral data from interlaboratory studies. It is designed to estimate the spread in the spectral data and to identify possible outliers among both spectral populations and facilities in the study. Use of this code allows researchers to identify laboratories producing data closest to the consensus values, thereby ensuring that untargeted studies are using the most precise data available to them. The software was originally developed for analyzing NMR data but can be applied to any array data, including Raman or FTIR spectroscopy and GC-MS or LC-MS.
Journal of Research (NIST JRES) -
interlaboratory comparison, metabolomics, outlier detection, uncertainty analysis