Exploring analyte response in an ESI-MS system with different chemometric tools

Espinosa, Mariela Soledad; Folguera, Laura; Magallanes, Jorge F.; Babay, Paola Alejandra

doi:10.1016/j.chemolab.2015.05.004

Cited by 11 publications

(7 citation statements)

References 19 publications

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“…The chemical structure of a molecule affects its ionization, but the quantitative effects are not well known. There are only a limited number of reports on ionization efficiency . A better understanding of the ionization process can significantly expand the quantitative use of MS. For this purpose, experimental or theoretical parameters should be devised for predicting the ionization behaviors of ions.…”

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confidence: 99%

“…There are only a limited number of reports on ionization efficiency. [25][26][27][28][29] A better understanding of the ionization process can significantly expand the quantitative use of MS. For this purpose, experimental or theoretical parameters should be devised for predicting the ionization behaviors of ions. Numerous studies have been devoted to the understanding of ionization mechanisms and parameters for the ionization behaviors.…”

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confidence: 99%

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Correlation between experimental data of protonation of aromatic compounds at (+) atmospheric pressure photoionization and theoretically calculated enthalpies

Ahmed

Lim

Choi

et al. 2017

Rapid Comm Mass Spectrometry

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The data used in this study clearly show that the theoretically calculated reaction enthalpy (ΔH) of protonation with toluene dimers can be used to predict the protonation behavior of aromatic compounds. When compounds have a negative ΔH value, the types of ions generated for aromatic compounds could be very well predicted based on the ΔH value. The ΔH can explain overall protonation behavior of compounds with ΔH values >0. Copyright © 2017 John Wiley & Sons, Ltd.

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confidence: 99%

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confidence: 99%

Correlation between experimental data of protonation of aromatic compounds at (+) atmospheric pressure photoionization and theoretically calculated enthalpies

Ahmed

Lim

Choi

et al. 2017

Rapid Comm Mass Spectrometry

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“…As the main focus of this tutorial is on the practical implementation of semi-quantification, we will not go too deep into details regarding ionization efficiency and kindly direct the interested reader towards excellent reviews/studies published previously, e.g., for compound properties see Kruve [2] and Cech and Enke [12]; for mobile phase properties Kostiainen and Kauppila [14] and Kiontke et al [15]; for source parameters Page et al [16] Pieke et al [17] and Espinosa et al [18].…”

Section: Rf = Peak Area Concentrationmentioning

confidence: 99%

Guide to Semi-Quantitative Non-Targeted Screening Using LC/ESI/HRMS

et al. 2021

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Non-targeted screening (NTS) with reversed phase liquid chromatography electrospray ionization high resolution mass spectrometry (LC/ESI/HRMS) is increasingly employed as an alternative to targeted analysis; however, it is not possible to quantify all compounds found in a sample with analytical standards. As an alternative, semi-quantification strategies are, or at least should be, used to estimate the concentrations of the unknown compounds before final decision making. All steps in the analytical chain, from sample preparation to ionization conditions and data processing can influence the signals obtained, and thus the estimated concentrations. Therefore, each step needs to be considered carefully. Generally, less is more when it comes to choosing sample preparation as well as chromatographic and ionization conditions in NTS. By combining the positive and negative ionization mode, the performance of NTS can be improved, since different compounds ionize better in one or the other mode. Furthermore, NTS gives opportunities for retrospective analysis. In this tutorial, strategies for semi-quantification are described, sources potentially decreasing the signals are identified and possibilities to improve NTS are discussed. Additionally, examples of retrospective analysis are presented. Finally, we present a checklist for carrying out semi-quantitative NTS.

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“…65 However, according to our experiments, which has been reported to depend on the instrumental parameters chosen, such as the potential applied to generate the electrospray. 66,67 The same difference could be attributed to an incorrect estimation of log β j,est (Table 4) for the successive Cu-PTA species, used to trace the distribution diagrams in Fig. 7 (left).…”

Section: Dft Calculationsmentioning

confidence: 99%