Quantitative proteomic profi領(lǐng) using liquid chromatography-mass spectrometry is emerging as an
important tool for biomarker discovery, prompting development of algorithms for high-throughput
peptide feature detection in complex samples. However, neither annotated standard data sets nor quality
control metrics currently exist for assessing the validity of feature detection algorithms. We propose a
quality control metric, Mass Deviance, for assessing the accuracy of feature detection tools. Because
the Mass Deviance metric is derived from the natural distribution of peptide masses, it is machineand
proteome-independent and enables assessment of feature detection tools in the absence of
completely annotated data sets. We validate the use of Mass Deviance with a second, independent
metric that is based on isotopic distributions, demonstrating that we can use Mass Deviance to identify
aberrant features with high accuracy. We then demonstrate the use of independent metrics in tandem
as a robust way to evaluate the performance of peptide feature detection algorithms. This work is
done on complex LC-MS profiles of Saccharomyces cerevisiae which present a significant challenge
to peptide feature detection algorithms. NanoLC-2D 二維納升液相色譜
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