Chemometric analysis of NMR and GC datasets for chemotype characterization of essential oils from different species of Ocimum

Freitas, João Vito Barroso de; Filho, Elenilson G. Alves; Silva, Lorena; Zocolo, Guilherme Julião; Brito, Edy Sousa de; Gramosa, Nilce V.

doi:10.1016/j.talanta.2017.12.053

Cited by 60 publications

(46 citation statements)

References 33 publications

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“…29 Decomposition of the matrix by singular value decomposition (SVD) algorithm, correction of the baseline, a step of standardization of the data (normalization) and, finally, scaling of the centered composition in the mean was performed. 30 Through the PCA, important information about the similarities and differences between the sample sets was obtained, at 95% confidence level.…”

Section: Chemometric Analysismentioning

confidence: 99%

GC-MS-Based Metabolomic Profiles Combined with Chemometric Tools and Cytotoxic Activities of Non-Polar Leaf Extracts of Spondias mombin L. and Spondias tuberosa Arr. Cam.

Guedes¹,

Filho²,

Silva³

et al. 2020

J. Braz. Chem. Soc.

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Agroindustrial residues, such as leaves of fruit plants, can be sources of bioactive molecules, thus adding value to co-products that are rarely explored in agroindustry. In this context, this study aimed to look into the phytochemical profiles in detail and to explore the antitumor potential of S. tuberosa and S. mombin leaves. We observed that, S. tuberosa leaf extract was cytotoxic in both tumor and healthy cells. S. mombin extracts selectively inhibited cell proliferation in the tumor cell line for prostate cancer (PC3) and did not significantly affect healthy cells. The metabolic profiles of the extracts were evaluated by gas chromatography coupled with mass spectrometry and twenty-three metabolites were identified. The correlation of metabolic profiles with cytotoxic tests indicated possible chemical markers that may be responsible for the inhibition of cell proliferation. This study revealed that the unexplored co-products in agroindustry may have great therapeutic potential, and therefore should be screened for biologically active compounds.

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Section: Chemometric Analysismentioning

confidence: 99%

GC-MS-Based Metabolomic Profiles Combined with Chemometric Tools and Cytotoxic Activities of Non-Polar Leaf Extracts of Spondias mombin L. and Spondias tuberosa Arr. Cam.

Guedes¹,

Filho²,

Silva³

et al. 2020

J. Braz. Chem. Soc.

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show abstract

“…While this chromatographic fingerprint [ 24 ] will have a certain degree of normal variability, anomalous departures from the normal cluster may indicate voluntary or accidental adulteration. In fact, there is a rich literature in the use of analytical techniques in conjunction with chemometrics for fraud detection or quality determination [ 19 , 27 , 28 , 29 , 30 , 31 ]. For further information, the reader is referred to the review by Cubero-Leon et al [ 31 ] and the references therein.…”

Section: Introductionmentioning

confidence: 99%

Classification of Bitter Orange Essential Oils According to Fruit Ripening Stage by Untargeted Chemical Profiling and Machine Learning

Taghadomi‐Saberi

Garcia

Masoumi

et al. 2018

Sensors

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The quality and composition of bitter orange essential oils (EOs) strongly depend on the ripening stage of the citrus fruit. The concentration of volatile compounds and consequently its organoleptic perception varies. While this can be detected by trained humans, we propose an objective approach for assessing the bitter orange from the volatile composition of their EO. The method is based on the combined use of headspace gas chromatography–mass spectrometry (HS-GC-MS) and artificial neural networks (ANN) for predictive modeling. Data obtained from the analysis of HS-GC-MS were preprocessed to select relevant peaks in the total ion chromatogram as input features for ANN. Results showed that key volatile compounds have enough predictive power to accurately classify the EO, according to their ripening stage for different applications. A sensitivity analysis detected the key compounds to identify the ripening stage. This study provides a novel strategy for the quality control of bitter orange EO without subjective methods.

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“…Prior to the application of the chemometric algorithms, the noise and imperfection regions were removed from the chromatograms and the data was normalized. [34] The mean of the experimental data was performed for each of the biological replicate.…”

Section: Hierarchical Cluster Analysis (Hca)mentioning

confidence: 99%

Association of Pollinators of Different Species of Oil Palm with the Metabolic Profiling of Volatile Organic Compounds

Filho

Brito

Rodrigues

et al. 2019

Chemistry & Biodiversity

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The development of studies on emissions of volatile organic compounds (VOCs) by inflorescence of oil palms deserves a special attention regarding the importance to reproduction success and for increase of production. This study aimed to evaluate metabolic profiling of VOCs expelled by male and female inflorescences of different oil palm species (African oil palm, Amazonian Caiaué and the interspecific hybrid BRS‐Manicoré), associating the composition variability with main pollinators to improve the comprehension of the plant−insect relationship. The phenylpropanoids, terpenoids and the aliphatic hydrocarbons were predominant classes detected in inflorescences of oil palms and the major compound was estragole. This result may be correlated with attraction of Elaidobius pollinators, since these insects were not attracted by Caiaué, which emitted estragole only in trace amounts. However, Caiaué and the hybrid species were visited by other native species whose frequencies were low and their success as pollinators could not be expected.

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Chemometric analysis of NMR and GC datasets for chemotype characterization of essential oils from different species of Ocimum

Cited by 60 publications

References 33 publications

GC-MS-Based Metabolomic Profiles Combined with Chemometric Tools and Cytotoxic Activities of Non-Polar Leaf Extracts of Spondias mombin L. and Spondias tuberosa Arr. Cam.

GC-MS-Based Metabolomic Profiles Combined with Chemometric Tools and Cytotoxic Activities of Non-Polar Leaf Extracts of Spondias mombin L. and Spondias tuberosa Arr. Cam.

Classification of Bitter Orange Essential Oils According to Fruit Ripening Stage by Untargeted Chemical Profiling and Machine Learning

Association of Pollinators of Different Species of Oil Palm with the Metabolic Profiling of Volatile Organic Compounds

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