Handbook of GC‐MS

Hübschmann, Hans‐Joachim

doi:10.1002/9783527674305

Cited by 86 publications

(31 citation statements)

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“…Most statistical models rely explicitly or implicitly on the canonical calibration curve [8], which contains three distinct regimes (Figure 1(a)). The noise regime, i.e.…”

Section: Introductionmentioning

confidence: 99%

Nonlinear Regression Improves Accuracy of Characterization of Multiplexed Mass Spectrometric Assays

Galitzine

Egertson

Abbatiello

et al. 2018

Molecular & Cellular Proteomics

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AbbreviationsDIA data-independent acquisition LOB limit of blank LOD limit of detection LLOQ lower limit of quantitation/quantification PRM parallel reaction monitoring SRM selected reaction monitoring 2 SummaryThe need for assay characterization is ubiquitous in quantitative mass spectrometry-based proteomics. Among many assay characteristics, the limit of blank (LOB) and limit of detection (LOD) are two particularly useful figures of merit. LOB and LOD are determined by repeatedly quantifying the observed intensities of peptides in samples with known peptide concentrations, and deriving an intensity versus concentration response curve. Most commonly, a weighted linear or logistic curve is fit to the intensity-concentration response, and LOB and LOD are estimated from the fit. Here we argue that these methods inaccurately characterize assays where observed intensities level off at low concentrations, which is a common situation in multiplexed systems. This manuscript illustrates the deficiencies of these methods, and proposes an alternative approach based on non-linear regression that overcomes these inaccuracies. We evaluated the performance of the proposed method using computer simulations, and using eleven experimental datasets acquired in Data-Independent Acquisition (DIA), Parallel Reaction Monitoring (PRM), and Selected Reaction Monitoring (SRM) mode. When the intensity levels off at low concentrations, the non-linear model changes the estimates of LOB/LOD upwards, in some datasets by 20-40%. In absence of a low concentration intensity leveling off, the estimates of LOB/LOD obtained with non-linear statistical modeling were identical to those of weighted linear regression. We implemented the non-linear regression approach in the open-source R-based software MSstats, and advocate its general use for characterization of mass spectrometry-based assays.3

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“…Most statistical models rely explicitly or implicitly on the canonical calibration curve [8], which contains three distinct regimes (Figure 1(a)). The noise regime, i.e.…”

Section: Introductionmentioning

confidence: 99%

Nonlinear Regression Improves Accuracy of Characterization of Multiplexed Mass Spectrometric Assays

Galitzine

Egertson

Abbatiello

et al. 2018

Molecular & Cellular Proteomics

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“…The application of polymeric adsorbents and molecular sieves involves the risk of by-product formation. Hübschmann [ 46 ] identified benzene and some benzene derivatives as interfering components from Tenax, Porapak, and XAD-2/4. It is also well known that Tenax decomposes in the presence of nitrogen oxides, ozone, and other reactive compounds [ 47 , 48 ].…”

Section: Resultsmentioning

confidence: 99%

Analytical procedure for the determination of very volatile organic compounds (C3–C6) in indoor air

et al. 2018

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The substance group of very volatile organic compounds (VVOCs) is moving into the focus of indoor air analysis, facing ongoing regulations at international and European levels targeting on indoor air quality and human health. However, there exists at present no validated analysis for the identification and quantification of VVOCs in indoor air. Therefore, the present study targeted on the development of an analytical method in order to sample the maximum possible quantity of VVOCs in indoor air on solid sorbents with subsequent analysis by thermal desorption and coupled gas chromatography/mass spectrometry (TDS-GC/MS). For this purpose, it was necessary to investigate the performance of available sorbents and to optimize the parameters of GC/MS analysis. Stainless steel tubes filled with Carbograph 5TD were applied successfully for low-volume sampling (2–4 l) with minimal breakthrough (< 1%). With the developed method, VVOCs between C3 and C6 of different volatility and polarity can be detected even in trace quantities with low limits of quantitation (LOQ; 1–3 μg m−3). Limitations occur for low molecular weight compounds ≤C3, especially for polar substances, such as carboxylic acids and for some aldehydes and alcohols. Consequently, established methods for the quantification of these compounds in indoor air cannot be fully substituted yet. At least three different analytical techniques are needed to cover the large spectrum of relevant VVOCs in indoor air. In addition, unexpected reaction products might occur and need to be taken into account to avoid misinterpretation of chromatographic signals. Graphical abstractSolid sorbent sampling of VVOCs (C3-C6) in indoor air with subsequent TDS-GC/MS analysis Electronic supplementary materialThe online version of this article (10.1007/s00216-018-1004-z) contains supplementary material, which is available to authorized users.

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“…Peak identifi cations were limited to compounds that exhibited match factors greater than 800, which signifi es a high degree of confi dence in the identifi cation (Hubschmann, 2015;Stein, 1999). The compounds emitted by infested or healthy mangosteen leaves are summarized in Table 1.…”

Section: Resultsmentioning

confidence: 99%

Effect of Aspidiotus rigidus infestation on the volatile chemical profile of the host plant Garcinia mangostana

Tavera

Lago

Magalong

et al. 2018

Hellenic Plant Protection Journal

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Summary Plants respond to stress or damage by releasing volatile compounds, primarily for defense purposes. These volatiles function as signals for diff erent interactions of the plant with its environment. In this study, the volatile chemical profi le of healthy Garcinia mangostana L. (mangosteen) leaves was compared against leaves infested with the scale insect, Aspidiotus rigidus Reyne (Hemiptera: Diaspididae) through solid phase microextraction (SPME) coupled with gas chromatography-mass spectrometry (GC-MS). Analyses revealed that leaves emit the terpene kaur-16-ene in response to A. rigidus infestation. Kaur-16-ene is a precursor of gibberellin, a plant hormone for growth and development. The results suggest that the emission of kaur-16-ene in infested G. mangostana may play a role relevant in increasing the resistance of the plant towards infestations by herbivores.

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Handbook of GC‐MS

Cited by 86 publications

References 0 publications

Nonlinear Regression Improves Accuracy of Characterization of Multiplexed Mass Spectrometric Assays

Nonlinear Regression Improves Accuracy of Characterization of Multiplexed Mass Spectrometric Assays

Analytical procedure for the determination of very volatile organic compounds (C3–C6) in indoor air

Effect of Aspidiotus rigidus infestation on the volatile chemical profile of the host plant Garcinia mangostana

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