qPeaks: A Linear Regression-Based Asymmetric Peak Model for Parameter-Free Automatized Detection and Characterization of Chromatographic Peaks in Non-Target Screening Data.
Max ReuschenbachFelix DreesMichael S LeupoldLucie K TintropTorsten Claus SchmidtGerrit RennerPublished in: Analytical chemistry (2024)
We present qPeaks (quality peaks), a novel, user-parameter-free algorithm for peak detection and peak characterization applicable to chromatographic data. The algorithm is based on a linearizable regression model that analyzes asymmetric peaks and estimates the specific uncertainties associated with the peak regression parameters. The uncertainties of the parameters are used to derive a data quality score DQS peak , rendering low reliability results more transparent during processing and allowing for the prioritization of generated features. High DQS peak chromatographic peaks have a lower chance of being classified as false-positive and show higher repeatability over multiple measurements. The high efficiency of the algorithm makes it particularly useful for application within processing routines of nontarget screening through chromatography coupled with high-resolution mass spectrometry. qPeaks is integrated into the qAlgorithms nontarget screening processing toolbox and appends a parameter-free chromatographic peak detection and characterization step to it. With qAlgorithms, now high-resolution mass spectra are centroided using the qCentroids algorithms, centroids are clustered to form extracted ion chromatograms (EICs) with the qBinning algorithm, and chromatographic peaks are found on the generated EICs with qPeaks. However, all tools from qAlgorithms can also be used independently.
Keyphrases
- machine learning
- deep learning
- simultaneous determination
- high resolution
- high efficiency
- high resolution mass spectrometry
- electronic health record
- big data
- liquid chromatography
- mass spectrometry
- loop mediated isothermal amplification
- tandem mass spectrometry
- neural network
- label free
- real time pcr
- high performance liquid chromatography
- data analysis
- ultra high performance liquid chromatography
- ms ms
- solid state
- sensitive detection