GC-MS-Based Profiling of Non-polar Metabolites and Chemometric Study of Fruits of<i>Capsicum</i>Species and Landraces at Different Stages of Ripening

Debnath, Mamita; De, B. K.; Das, Susmita

doi:10.1080/10496475.2019.1688219

Cited by 9 publications

(5 citation statements)

References 26 publications

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“…Besides, the putative identification was confirmed by comparing the experimental KI calculated for each metabolite 27 with the KI included in the NIST library, considering a maximum KI deviation of ± 20 for reliable putative identification. 28 Metabolite identity was set to the compound which showed the highest match factor, lowest deviation from the reported KI, and reasonable chemical structure in good agreement with literature data of potential metabolites found in black pepper and related plant-derived matrices. According to Metabolomics Standards Initiative (MSI), 29,30 a confidence level 2 of identification (i.e., putatively annotated compounds or probable structures) was achieved for all the marker compounds.…”

Section: ■ Materials and Methodsmentioning

confidence: 82%

“…The high-resolution filtering (HRF) tool provided by Compound Discoverer software was also considered for matching deconvoluted experimental high-resolution mass spectra and to propose a logical candidate. Besides, the putative identification was confirmed by comparing the experimental KI calculated for each metabolite with the KI included in the NIST library, considering a maximum KI deviation of ± 20 for reliable putative identification . Metabolite identity was set to the compound which showed the highest match factor, lowest deviation from the reported KI, and reasonable chemical structure in good agreement with literature data of potential metabolites found in black pepper and related plant-derived matrices.…”

Section: Methodsmentioning

confidence: 98%

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Feasibility of Applying Untargeted Metabolomics with GC-Orbitrap-HRMS and Chemometrics for Authentication of Black Pepper (Piper nigrum L.) and Identification of Geographical and Processing Markers

Rivera-Pérez¹,

Romero‐González²

2021

J. Agric. Food Chem.

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Black pepper is one of the most consumed spices all over the world. Due to its high demand and nutritional value, a metabolomics approach based on GC-Orbitrap-HRMS fingerprinting and chemometrics was applied to assess its geographical traceability and processing authenticity. GC-HRMS-based fingerprints were obtained using a simple ultrasound-assisted extraction method, which may be easily implemented in routine activities of quality control. Unsupervised methods, such as principal component analysis (PCA), were performed for sample overview according to the investigated origins (Brazil, Vietnam, and Sri Lanka) and processing (sterilized vs nonsterilized samples). Further orthogonal partial least squares discriminant analysis (OPLS-DA) models were validated by cross-and external validation, providing satisfactory performance for geographical and processing authentication, as well as excellent predictive ability for further samples. Furthermore, reliable putative identification of 12 key metabolites (markers) was performed, highlighting the feasibility of combining untargeted GC-HRMS analysis with chemometrics for quality control of black pepper.

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Section: ■ Materials and Methodsmentioning

confidence: 82%

Section: Methodsmentioning

confidence: 98%

Feasibility of Applying Untargeted Metabolomics with GC-Orbitrap-HRMS and Chemometrics for Authentication of Black Pepper (Piper nigrum L.) and Identification of Geographical and Processing Markers

Rivera-Pérez¹,

Romero‐González²

2021

J. Agric. Food Chem.

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“…In the present study, (Z)-5-tridecene was identified and quantified for the first time in avocado oil. It has been detected in the strawberry, Capsicum species in previous studies (Debnath et al, 2020;Yang et al, 2020).…”

Section: Identification Of Aroma Compounds In Avocado Oilmentioning

confidence: 79%

Characterization of aroma compounds of cold-pressed avocado oil using solid-phase microextraction techniques with gas chromatography–mass spectrometry

Büyükkurt¹

2021

10.57252

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The main objective of this study was to investigate the aroma profile and some physicochemical properties of cold-pressed avocado oil. Headspace solid-phase microextraction (HS-SPME) and gas chromatography-mass spectrometry (GC-MS) methods were used for the identification and quantification of aroma compounds of avocado oil. A total of 19 aroma compounds were detected in avocado oil. The aroma groups identified in avocado oil were aldehydes, terpenes, alkene, ketones, alkanes, and aromatic hydrocarbons. Alkanes were the dominant aroma group possessing 37.95% of total aroma concentrations in avocado oil. In avocado oil, tridecane and hexanal were the most abundant aroma compounds. Among the aroma compounds, (Z)-5-tridecene, biphenyl, pulegone, and β-curcumene were identified for the first time in avocado oil. Additionally, the free fatty acid and peroxide value of avocado oil were determined 0.82% and 10.19 meq O2/kg oil, respectively.

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“…Thus, all annotated compounds, as well as the differential ones (markers) extracted from the dataset via multivariate data analysis, were identified in good agreement with the NIST (included in the Compound Discoverer™ workflow) or the open-source EI-MS MS-DIAL library with a maximum ΔKI of 20, indicated for reliable GC-based putative identification [ 24 ]. Therefore, Level 2 of identification confidence (i.e., putatively annotated compounds or probable structures) was fulfilled for all the detected features according to established identification confidence levels using HRMS-based approaches [ 25 , 26 ].…”

Section: Methodsmentioning

confidence: 95%

Comparison of data processing strategies using commercial vs. open-source software in GC-Orbitrap-HRMS untargeted metabolomics analysis for food authentication: thyme geographical differentiation and marker identification as a case study

Rivera-Pérez,

Garrido Frenich

2024

Anal Bioanal Chem

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Untargeted analysis of gas chromatography–high-resolution mass spectrometry (GC-HRMS) data is a key and time-consuming challenge for identifying metabolite markers in food authentication applications. Few studies have been performed to evaluate the capability of untargeted data processing tools for feature extraction, metabolite annotation, and marker selection from untargeted GC-HRMS data since most of them are focused on liquid chromatography (LC) analysis. In this framework, this study provides a comprehensive evaluation of data analysis tools for GC-Orbitrap-HRMS plant metabolomics data, including the open-source MS-DIAL software and commercial Compound Discoverer™ software (designed for Orbitrap data processing), applied for the geographical discrimination and search for thyme markers (Spanish vs. Polish differentiation) as the case study. Both approaches showed that the feature detection process is highly affected by unknown metabolites (Levels 4–5 of identification confidence), background signals, and duplicate features that must be carefully assessed before further multivariate data analysis for reliable putative identification of markers. As a result, Compound Discoverer™ and MS-DIAL putatively annotated 52 and 115 compounds at Level 2, respectively. Further multivariate data analysis allowed the identification of differential compounds, showing that the putative identification of markers, especially in challenging untargeted analysis, heavily depends on the data processing parameters, including available databases used during compound annotation. Overall, this method comparison pointed out both approaches as good options for untargeted analysis of GC-Orbitrap-HRMS data, and it is presented as a useful guide for users to implement these data processing approaches in food authenticity applications depending on their availability. Graphical Abstract

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GC-MS-Based Profiling of Non-polar Metabolites and Chemometric Study of Fruits ofCapsicumSpecies and Landraces at Different Stages of Ripening

Cited by 9 publications

References 26 publications

Feasibility of Applying Untargeted Metabolomics with GC-Orbitrap-HRMS and Chemometrics for Authentication of Black Pepper (Piper nigrum L.) and Identification of Geographical and Processing Markers

Feasibility of Applying Untargeted Metabolomics with GC-Orbitrap-HRMS and Chemometrics for Authentication of Black Pepper (Piper nigrum L.) and Identification of Geographical and Processing Markers

Characterization of aroma compounds of cold-pressed avocado oil using solid-phase microextraction techniques with gas chromatography–mass spectrometry

Comparison of data processing strategies using commercial vs. open-source software in GC-Orbitrap-HRMS untargeted metabolomics analysis for food authentication: thyme geographical differentiation and marker identification as a case study

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