Fast interpretation of complex LC/MS data using chemometrics

Electrospray liquid chromatography/mass spectrometry (LC/MS) is a powerful analytical tool, increasingly used at Eastman Kodak Company. Due to high noise in the resulting data, it can take up to 4h for an experienced analyst to extract the proper information. This report describes recent developments around component detection algorithm (CODA), which extracts the same information from the data in seconds. In addition to enhancements in CODA, a new approach will be described to compare LC/MS data of highly related samples, such as different batches of the same material. The new approach, called COMPARELCMS, displays only the chromatographic data that shows differences between the samples. These programs significantly increase the productivity in the LC/MS area and enable the use of walk-up LC/MS.