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An easy-to-use, flexible and automated tool is a key to success in metabolomics studies. This is particularly the case in high-resolution MS analyses mainly because of the data size. Our aim is to estimate more accurate m/z values and extract interesting m/z values from raw data in comparative LC-orbitrap analysis. This project has been developed a novel straightforward m/z detection method, AMDORAP (Accurate m/z detection method for LC-orbitrap) for high-resolution MS (e.g., the orbitrap) by taking advantage of its stable mass accuracy.

AMDORAP is written in the R programming language in order to attain the quick comparison of metabolic profiling by high-resolution MS. The AMDORAP procedure, which comprises three steps:

Collect data points with intensities larger than a threshold for all samples.

Group collected data points by m/z closeness, and estimate representative m/z values for individual m/z groups.

Extract ion chromatograms for the m/z list.