NITPICK: peak identification for mass spectrometry data
Related Experiment Video
Updated: Jul 2, 2026

Nitropeptide Profiling and Identification Illustrated by Angiotensin II
Published on: June 16, 2019
Bernhard Y Renard1, Marc Kirchner, Hanno Steen
1Interdisciplinary Center for Scientific Computing, University of Heidelberg, Heidelberg, Germany. bernhard.renard@iwr.uni-heidelberg.de
Background:
The reliable extraction of features from mass spectra is a fundamental step in the automated analysis of proteomic mass spectrometry (MS) experiments.
Results:
This contribution proposes a sparse template regression approach to peak picking called NITPICK. NITPICK is a Non-greedy, Iterative Template-based peak PICKer that deconvolves complex overlapping isotope distributions in multicomponent mass spectra. NITPICK is based on fractional averaging, a novel extension to Senko's well-known averaging model, and on a modified version of sparse, non-negative least angle regression, for which a suitable, statistically motivated early stopping criterion has been derived. The strength of NITPICK is the deconvolution of overlapping mixture mass spectra.
Conclusion:
Extensive comparative evaluation has been carried out and results are provided for simulated and real-world data sets. NITPICK outperforms pepex, to date the only alternate, publicly available, non-greedy feature extraction routine. NITPICK is available as software package for the R programming language and can be downloaded from (http://hci.iwr.uni-heidelberg.de/mip/proteomics/).
Related Concept Videos
Mass Spectrum: Interpretation
Mass Spectrometry: Isotope Effect
Mass Spectrometry: Amine Fragmentation
In amines, the number of nitrogen atoms affects the mass of the molecular ion, which is described by the nitrogen rule of mass spectrometry. This rule states that a compound containing a single or...
High-Resolution Mass Spectrometry (HRMS)
Mass Spectrometry of Amines
Peptide Identification Using Tandem Mass Spectrometry
This technique helps gather information regarding the protein from which the peptide was obtained and to study the peptides’ amino acid sequence. Identifying peptides from a complex mixture is an important component of the growing field of...

