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.

Rupprecht, Florian; Enge, Sören; Schmidt, Kornelius; Gao, Wei; Miller, Robert

doi:10.1016/j.bspc.2021.103211

Cited by 8 publications

(3 citation statements)

References 19 publications

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“…The median coefficient of variation of all replicates was 17.51% [interquartile range: 7.92%-31.64%]. For peak identification and HCC quantification, LC-MS/MS chromatograms were analyzed using QuantChroma (Rupprecht et al, 2021; smoothing threshold = .009, bound slope = .9, peak retention time-range = .05). To reduce any error-related heteroscedasticity, HCC values were log-transformed for all analyses (R. Miller & Plessow, 2013).…”

Section: Hair Sampling and Glucocorticoid Analysismentioning

confidence: 99%

Temporal stability and effect dynamics between executive functions, perceived chronic stress, and hair cortisol concentrations.

Weckesser

Schmidt

Möschl

et al. 2021

Developmental Psychology

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Section: Hair Sampling and Glucocorticoid Analysismentioning

confidence: 99%

Temporal stability and effect dynamics between executive functions, perceived chronic stress, and hair cortisol concentrations.

Weckesser

Schmidt

Möschl

et al. 2021

Developmental Psychology

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“…The objective of this study is to demonstrate that ISO 11843‐7 can be applied to assess repeatability in an isocratic LC–MS/MS system without repetitive measurements and an ultrahigh‐performance liquid chromatography‐electrospray ionization tandem mass spectrometry (UHPLC‐ESI‐MS/MS) system to measure an MRM chromatogram of ergosterol picolinyl ester (Erg‐PE, Figure S1) which was used as an example. In addition, MRM chromatograms obtained from the LC–MS/MS system were digitally processed for baseline noise smoothing and signal‐to‐noise ratio (S/N) improvement 24–27 . Furthermore, this study also examined whether the RSDs of the peak area on MRM chromatograms processed by moving average smoothing or accumulation can be suitably estimated by ISO 11843‐7.…”

Section: Introductionmentioning

confidence: 99%

“…In addition, MRM chromatograms obtained from the LC-MS/MS system were digitally processed for baseline noise smoothing and signal-to-noise ratio (S/N) improvement. [24][25][26][27] Furthermore, this study also examined whether the RSDs of the peak area on MRM chromatograms processed by moving average smoothing or accumulation can be suitably estimated by ISO 11843-7.…”

Section: Introductionmentioning

confidence: 99%

Effects of digital processing on repeatability assessment of a multiple reaction monitoring liquid chromatography–tandem mass spectrometry system by ISO 11843‐7

Machida

Kotani

Hayashi³

et al. 2022

J Mass Spectrom

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ISO 11843 part 7 (ISO 11843-7) can provide a standard deviation (SD) of area measurements of a target peak through the stochastic behaviors of instrumental noises. The purpose of this study is to demonstrate that ISO 11843-7 can be applied to assess repeatability in an isocratic liquid chromatography-tandem mass spectrometry (LC-MS/MS) system without repetitive measurements. The relative standard deviation (RSD) of the peak area of ergosterol picolinyl ester, which was used as an example, on a multiple reaction monitoring (MRM) chromatogram was determined by ISO 11843-7. The RSD by ISO 11843-7 (N = 1) was within a 95% confidence band of the RSD by repetitive measurements (N = 6). Moreover, the effects of digital smoothing, such as moving average, were also examined on the repeatability assessment in LC-MS/MS by ISO 11843-7. From the results of the comparisons of the RSDs obtained by ISO 11843-7 and the repetitive measurements, it was shown that suitable RSDs of the peak area were obtained from the smoothed MRM chromatograms by the moving average for narrow data point windows (e.g., one-sixth of the peak width). In conclusion, the utility of repeatability assessment based on ISO 11843-7 has been expanded for the validation of an LC-MS/MS system.

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Augmented region of interest for untargeted metabolomics mass spectrometry (AriumMS) of multi-platform-based CE-MS and LC-MS data

Naumann,

Haun,

Höchsmann

et al. 2023

Anal Bioanal Chem

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In mass spectrometry (MS)-based metabolomics, there is a great need to combine different analytical separation techniques to cover metabolites of different polarities and apply appropriate multi-platform data processing. Here, we introduce AriumMS (augmented region of interest for untargeted metabolomics mass spectrometry) as a reliable toolbox for multi-platform metabolomics. AriumMS offers augmented data analysis of several separation techniques utilizing a region-of-interest algorithm. To demonstrate the capabilities of AriumMS, five datasets were combined. This includes three newly developed capillary electrophoresis (CE)-Orbitrap MS methods using the recently introduced nanoCEasy CE-MS interface and two hydrophilic interaction liquid chromatography (HILIC)-Orbitrap MS methods. AriumMS provides a novel mid-level data fusion approach for multi-platform data analysis to simplify and speed up multi-platform data processing and evaluation. The key feature of AriumMS lies in the optimized data processing strategy, including parallel processing of datasets and flexible parameterization for processing of individual separation methods with different peak characteristics. As a case study, Saccharomyces cerevisiae (yeast) was treated with a growth inhibitor, and AriumMS successfully differentiated the metabolome based on the augmented multi-platform CE-MS and HILIC-MS investigation. As a result, AriumMS is proposed as a powerful tool to improve the accuracy and selectivity of metabolome analysis through the integration of several HILIC-MS/CE-MS techniques. Graphical Abstract

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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.

Cited by 8 publications

References 19 publications

Temporal stability and effect dynamics between executive functions, perceived chronic stress, and hair cortisol concentrations.

Temporal stability and effect dynamics between executive functions, perceived chronic stress, and hair cortisol concentrations.

Effects of digital processing on repeatability assessment of a multiple reaction monitoring liquid chromatography–tandem mass spectrometry system by ISO 11843‐7

Augmented region of interest for untargeted metabolomics mass spectrometry (AriumMS) of multi-platform-based CE-MS and LC-MS data

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