Software Tool for Automated Kinetic Tracking in Mass Spectrometry Data
Abstract
Time-resolved mass spectrometry produces large datasets that are challenging to organize and screen for kinetic trends. We present an open-source software tool designed for the exploratory screening and visualization of time-dependent variations in extensive series of mzML measurements. Rather than focusing on automated compound identification, the software's main purpose is to highlight and rank the signals that undergo the most significant changes over time. The software streamlines chronological file organization, replicate aggregation, and trend ranking. To demonstrate its utility, the tool was used to monitor the reaction between aniline and 1-iodobutane. Crucially, the software not only correctly identified the expected mono- and dibutyl derivatives of aniline, but it also revealed the unexpected presence of aniline dimers (m/z 183 and 185), and trimer (m/z 274), and their corresponding butylated products. The automated ranking perfectly captured the consecutive reaction profiles, showing the initial accumulation of monobutyl intermediates and their subsequent consumption into dibutyl derivatives. Without this unbiased screening, these dimeric and trimeric pathways could have been easily overlooked. Ultimately, this tool drastically reduces manual data processing while guiding researchers directly to the most chemically interesting variations.
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BibTeX
@misc{juchnikowska2026software,
title = {{Software Tool for Automated Kinetic Tracking in Mass Spectrometry Data}},
author = {Katarzyna Juchnikowska and Krzysztof Nawara},
howpublished = {ChemRxiv},
year = {2026},
month = sep,
doi = {10.26434/chemrxiv.15008467/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008467/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Software Tool for Automated Kinetic Tracking in Mass Spectrometry Data
AU - Katarzyna Juchnikowska
AU - Krzysztof Nawara
PY - 2026
DA - 2026/09/08
PB - ChemRxiv
DO - 10.26434/chemrxiv.15008467/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008467/v1
AB - Time-resolved mass spectrometry produces large datasets that are challenging to organize and screen for kinetic trends. We present an open-source software tool designed for the exploratory screening and visualization of time-dependent variations in extensive series of mzML measurements. Rather than focusing on automated compound identification, the software's main purpose is to highlight and rank the signals that undergo the most significant changes over time. The software streamlines chronological file organization, replicate aggregation, and trend ranking. To demonstrate its utility, the tool was used to monitor the reaction between aniline and 1-iodobutane. Crucially, the software not only correctly identified the expected mono- and dibutyl derivatives of aniline, but it also revealed the unexpected presence of aniline dimers (m/z 183 and 185), and trimer (m/z 274), and their corresponding butylated products. The automated ranking perfectly captured the consecutive reaction profiles, showing the initial accumulation of monobutyl intermediates and their subsequent consumption into dibutyl derivatives. Without this unbiased screening, these dimeric and trimeric pathways could have been easily overlooked. Ultimately, this tool drastically reduces manual data processing while guiding researchers directly to the most chemically interesting variations.
ER -