Performance evaluation of tile-based Fisher Ratio analysis using a benchmark yeast metabolome dataset

Watson, Nathanial E.; Parsons, Brendon A.; Synovec, Robert E.

doi:10.1016/j.chroma.2016.06.067

Cited by 31 publications

(37 citation statements)

References 37 publications

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“…Such metabolites are essential to living organisms and their levels are most of the time correlated to metabolism perturbations or disease states. Even though the derivatization protocols make the sample preparation more extensive, their utilization can be maximized in combination with GC×GC [47–55].…”

Section: Non‐targeted Analysis Applicationsmentioning

confidence: 99%

The role of sample preparation in multidimensional gas chromatographic separations for non‐targeted analysis with the focus on recent biomedical, food, and plant applications

Franchina

Zanella

Dubois

et al. 2020

J of Separation Science

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In this review, we consider and discuss the affinity and complementarity between a generic sample preparation technique and the comprehensive two‐dimensional gas chromatography process. From the initial technical development focus (e.g., on the GC×GC and solid‐phase microextraction techniques), the trend is inevitably shifting toward more applied challenges, and therefore, the preparation of the sample should be carefully considered in any GC×GC separation for an overreaching research. We highlight recent biomedical, food, and plant applications (2016–July 2020), and specifically those in which the combination of tailored sample preparation methods and GC×GC–MS has proven to be beneficial in the challenging aspects of non‐targeted analysis. Specifically on the sample preparation, we report on gas‐phase, solid‐phase, and liquid‐phase extractions, and derivatization procedures that have been used to extract and prepare volatile and semi‐volatile metabolites for the successive GC×GC analysis. Moreover, we also present a milestone section reporting the early works that pioneered the combination of sample preparation techniques with GC×GC for non‐targeted analysis.

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Section: Non‐targeted Analysis Applicationsmentioning

confidence: 99%

The role of sample preparation in multidimensional gas chromatographic separations for non‐targeted analysis with the focus on recent biomedical, food, and plant applications

Franchina

Zanella

Dubois

et al. 2020

J of Separation Science

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show abstract

“…The final m/z signals selected from the PLS-DA modeling were ranked individually according to their ability to distinguish between responder and non-responder patients, using one-way ANOVA F -test analysis. False discovery rates (FDR) were also estimated for the respective m/z signals according to a null distribution ANOVA F -test approach, as described previously in metabolomics studies ( 21 , 22 ). Next, PCA was performed to highlight the separation between responders and non-responders to each antipsychotic treatment when considering only the selected compounds in which FDR ≤ 0.05 (i.e., probability of type-I error ≤ 5%).…”

Section: Methodsmentioning

confidence: 99%

Blood-Based Lipidomics Approach to Evaluate Biomarkers Associated With Response to Olanzapine, Risperidone, and Quetiapine Treatment in Schizophrenia Patients

et al. 2018

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This is the first study to identify lipidomic markers in plasma associated with response of acutely ill schizophrenia patients in response to specific antipsychotic treatments. The study population included 54 schizophrenia patients treated with antipsychotics for 6 weeks. Treatment led to significant improvement in positive and negative symptoms for 34 patients with little or no improvement for 20 patients. In addition, 37 patients showed an increase in body mass index after the 6 week treatment period, consistent with effects on metabolism and the association of such effects with symptom improvement. Profiling of plasma samples taken prior to therapy using liquid chromatography tandem mass spectrometry (LC-MS/MS) resulted in identification of 38, 10, and 52 compounds associated with the olanzapine, risperidone, and quetiapine treatment groups, which could be used to distinguish responders from non-responders. Limitations include the retroactive active nature of the study and the small sample size. Further investigations with larger sample sets could lead to the development of a molecular test that could be used to help psychiatrists determine the best treatment options for each patient.

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“…the wine vintage. Fisher ratio, however, highlighted the portions of the chromatograms that were statistically relevant by differentiating the pixels with large class-to-class variation (σ 2 cl ) and the within-class variation (σ 2 err ) [37,39,46,61,62]. Fisher ratio is calculated at every point in the separation space and may be calculated by the ratio of σ 2 cl of the detector signal and the sum of the σ 2 err of the detector signal.…”

Section: Discriminating Analysis Using Pixel-and Peak Table-based Datmentioning

confidence: 99%

“…Although comparative analysis using peak tables is a widespread practice among GC practitioners, important information may be lost or overlooked during univariate data processing. The application of chemometric techniques and computational tools to extract meaningful and context-oriented information is critical to provide reliable and unbiased assessments [36][37][38][39][40][41]. Two aspects of data generated by GC×GC-MS that challenges univariate processing are the enormous size and complex structure of the raw measurements.…”

Section: Introductionmentioning

confidence: 99%

Characterization of the aroma profile of novel Brazilian wines by solid-phase microextraction using polymeric ionic liquid sorbent coatings

et al. 2018

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In this study, a series of polymeric ionic liquid (PIL) sorbent coatings is evaluated for the extraction of polar volatile organic compounds (VOCs) from Brazilian wines using headspace solid-phase microextraction (HS-SPME), including samples from 'Isabella' and 'BRS Magna' cultivars-the latter was recently introduced by the Brazilian Agricultural Research Corporation - National Grape & Wine Research Center. The structurally tuned SPME coatings were compared to the commercial SPME phases, namely poly(acrylate) (PA) and divinylbenzene/carboxen/poly(dimethylsiloxane) (DVB/CAR/PDMS). The separation, detection and identification of the aroma profiles were obtained using comprehensive two-dimensional gas chromatography mass spectrometry (GC×GC-MS). The best performing PIL-based SPME fiber, namely 1-hexadecyl-3-vinylimidazolium bis[(trifluoromethyl)sulfonyl]imide with 1,12-di(3-vinylimidazolium)dodecane dibis[(trifluoromethyl)sulfonyl]imide incorporated cross-linker supported on an elastic nitinol wire, exhibited superior performance to DVB/CAR/PDMS regarding the average number of extracted peaks and extracted more polar analytes providing additional insight into the aroma profile of 'BRS Magna' wines. Four batches of wine were evaluated, namely 'Isabella' and 'BRS Magna' vintages 2015 and 2016, using highly selective PIL-based SPME coatings and enabled the detection of 350+ peaks. Furthermore, this is the first report evaluating the aroma of 'BRS Magna' wines. A hybrid approach that combined pixel-based Fisher ratio and peak table-based data comparison was used for data handling. This proof-of-concept experiment provided reliable and statistically valid distinction of wines that may guide regulation agencies to create high sample throughput protocols to screen wines exported by Brazilian vintners. Graphical abstract Highly selective extraction of wine aroma using polymeric ionic liquid.

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Performance evaluation of tile-based Fisher Ratio analysis using a benchmark yeast metabolome dataset

Cited by 31 publications

References 37 publications

The role of sample preparation in multidimensional gas chromatographic separations for non‐targeted analysis with the focus on recent biomedical, food, and plant applications

The role of sample preparation in multidimensional gas chromatographic separations for non‐targeted analysis with the focus on recent biomedical, food, and plant applications

Blood-Based Lipidomics Approach to Evaluate Biomarkers Associated With Response to Olanzapine, Risperidone, and Quetiapine Treatment in Schizophrenia Patients

Characterization of the aroma profile of novel Brazilian wines by solid-phase microextraction using polymeric ionic liquid sorbent coatings

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