Search arXiv⌕ Search
Home/Archive/arXiv

arXiv · 2101.08841

Automating LC-MS/MS mass chromatogram quantification. Wavelet transform based peak detection and automated estimation of peak boundaries and signal-to-noise ratio using signal processing methods

Florian Rupprecht·Sören Enge·Kornelius Schmidt·Wei Gao·Clemens Kirschbaum·Robert Miller
View original source ↗Read source document ↗Export metadata ↓

Abstract

While there are many different methods for peak detection, no automatic methods for marking peak boundaries to calculate area under the curve (AUC) and signal-to-noise ratio (SNR) estimation exist. An algorithm for the automation of liquid chromatography tandem mass spectrometry (LC-MS/MS) mass chromatogram quantification was developed and validated. Continuous wavelet transformation and other digital signal processing methods were used in a multi-step procedure to calculate concentrations of six different analytes. To evaluate the performance of the algorithm, the results of the manual quantification of 446 hair samples with 6 different steroid hormones by two experts were compared to the algorithm results. The proposed approach of automating mass chromatogram quantification is reliable and valid. The algorithm returns less nondetectables than human raters. Based on signal to noise ratio, human non-detectables could be correctly classified with a diagnostic performance of AUC = 0.95. The algorithm presented here allows fast, automated, reliable, and valid computational peak detection and quantification in LC- MS/MS.

Explore related subjects

q-bio.QMstat.AP

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Florian Rupprecht, Sören Enge, Kornelius Schmidt, Wei Gao, Clemens Kirschbaum, Robert Miller. 2021-01-21. Automating LC-MS/MS mass chromatogram quantification. Wavelet transform based peak detection and automated estimation of peak boundaries and signal-to-noise ratio using signal processing methods. https://doi.org/10.1016/j.bspc.2021.103211

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Implication of modelling choices on connectivity estimation: A comparative analysis

Landscape connectivity is an important field with important conservation implications. Connectivity modelling is a useful tool to inform and guide landscape planning. However, it involves assumptions and methodological decisions which ultimately impact connectivity outcomes. In order to understand the implications of modelling choices on final connectivity estimations, we compare two landscape characterisation approaches - expert knowledge and species distribution models - and three movements models - least-cost paths, circuit theory and an individual-based movement simulator. The implementation of the models and the construction of the analyses scope highlighted conceptual and methodological differences that made the comparison difficult. Landscape characterisation appears as the principal factor determining connectivity outcomes. Therefore, the confrontation between expert knowledge and species distribution models is critical to leverage points of convergence and complementarity between these two approaches. Conceptual differences between movement models are reported on connectivity map and habitat patch contribution estimations. In the want of data and protocol design specifically to validate connectivity models, approaches that integrate stochastic and behavioural processes, bring a more realistic perspective to connectivity estimation.

q-bio.QM↗
arXiv2026

Triplication: an important component of the modern scientific method

A scientific-study protocol (defined) is designed to deliver results from which inductive inference is allowed. In the nineteenth century, triplication was introduced into the plant sciences and Fisher's p<0.05 rule (1925) incorporated into triple-result protocols designed to counter random/systematic errors which contribute to real-world variability. The aims of the present study were to: (1) classify replication protocols; (2) assess their prevalence in plant-science studies (published during one twenty-first-century year; for defined variable construct); (3) explore triplication rationale. Methods: a plant-sciences protocol-prevalence report was produced; experimental/associational-study proportions analyzed; and real-world-data proxies used to show confidence-interval-width patterns with increasing replicate number. Results: 25% plant-science studies analyzed showed triplication, including 11% triple-result protocols (including greater replicate numbers: 48%;17%, respectively). Theoretical considerations indicated that even if systematic errors predominate, (previously-known) square-root rules sometimes apply, contributing to triplication importance (exemplified by real-world-data proxies). Conclusions: The defined protocols, with minor modifications, should provide the means for assessment of most sciences. Triplication was extensively applied in studies analysed and there are strong methodological reasons why triplication, rather than duplication/quadruplication, is the appropriate standard: triple-result protocols: (a) effectively reduce false positives to acceptable levels; (b) give qualitatively-different information (shape) from duplication; (c) have a large efficiency advantage (concerning confidence-interval widths) over quadruplication. The application of batch replication is not, primarily, a statistical problem and cannot effectively be replaced by simulation.

q-bio.QM↗
arXiv2026

Retracing the Process of Translation: Proteome-wide mapping of stable transcriptomic predictors of protein abundance in cancer cell lines

Understanding the relationship between gene expression and protein abundance is central to molecular and systems biology. While gene expression reflects transcriptional activity, proteins are the functional molecules that determine cellular phenotypes. However, numerous post-transcriptional and translational regulatory layers complicate this relationship, and prior studies have reported only weak to moderate correlations between RNA and protein levels. Predicting protein abundance from transcriptomic data remains challenging, but it is a valuable goal for biological insight, especially when proteomic data is limited or unavailable. In this study, we applied a large-scale, Ridge regression-based feature selection strategy to identify predictive gene expression features for each of 8,423 proteins across 940 cancer cell lines. To our knowledge, this is the first work to perform such comprehensive protein-wise feature selection at this scale. Our analysis revealed both globally predictive and context-specific gene features. These included biologically meaningful modules such as immune-related genes, HOX transcription factor targets, and cytoskeletal components. The models identified stable candidate gene-protein associations that remained interpretable at the level of individual proteins and recurrent transcriptomic predictor patterns. Our approach enables interpretable modeling of protein expression from transcriptomic data and provides insight into transcriptomic features associated with protein abundance. This framework may support hypothesis generation, protein imputation in incomplete datasets, and deeper understanding of post-transcriptional regulation in cancer biology.

q-bio.QM↗