MoWeD, a computer program to rapidly deconvolute low resolution electrospray liquid chromatography/mass spectrometry runs to determine component molecular weights

A computer program is described that can rapidly process low-resolution ele ctrospray liquid chromatography/mass spectrometry (LC/MS) for peptides and proteins and assign molecular weights for observed components. The program first analyzes individual scans using a deconvolution algorithm similar to that previously described by Zhang and Marshall. Results for the entire run are then sorted by mass and those values found in adjacent scans are group ed together. The list of found components can also be compared to a user de fined list of target molecular weight values making it easy to compare the results from different analyses. The program also has the capability to pro cess a rolling average of scans that improves the performance when analyzin g high molecular weight components. Other program features facilitate close r examination of selected spectra or regions of the chromatogram to check t he MoWeD mass assignments. The utility of the program was demonstrated by t he analysis of LC/MS data derived from a complex mixture of proteins derive d from a bacterial whole cell lysate that had previously been analyzed manu ally. The MoWeD analysis was 30 times faster and provided a more comprehens ive list of the components present. (J Am Soc Mass Spectrom 2001, 12, 599-6 06) (C) 2001 American Society for Mass Spectrometry.