qPeaks: A Linear Regression-Based Asymmetric Peak Model for Parameter-Free Automatized Detection and Characterization of Chromatographic Peaks in Non-Target Screening Data.
Anal Chem
; 96(18): 7120-7129, 2024 May 07.
Article
en En
| MEDLINE
| ID: mdl-38666514
ABSTRACT
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 DQSpeak, rendering low reliability results more transparent during processing and allowing for the prioritization of generated features. High DQSpeak 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.
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
Anal Chem
/
Anal. chem
/
Analytical chemistry
Año:
2024
Tipo del documento:
Article
País de afiliación:
Alemania