PhD in Chemistry - Federal University of Minas Gerais, Brazil
PhD in Biomolecules - University of Cádiz, Spain
RESEARCH, TEACHING, or OTHER INTERESTS
Organic Chemistry, Agricultural and Biological Sciences, Multidisciplinary, Biotechnology
39
Scopus Publications
Scopus Publications
Liquid Chromatographic Separation and FT-ICR MS of Crude Oils: Insights from Polar Fractions Nerilson Marques Lima, Hugo Gontijo Machado, Gesiane da Silva Lima, Joveilton Batista da Silva Junior, Juliene Aljahara Sousa Cardoso, Gabriel Franco dos Santos, Andrea Rodrigues Chaves, Rodrigo Cabral da Silva, Alexandre de Andrade Ferreira, Boniek Gontijo Energy and Fuels, 2025 Molecular characterization of petroleum and reservoir fluids is fundamental to the oil exploration and production sector. However, the complexity of the sample has been an analytical challenge, requiring modern analysis techniques such as ultrahigh-resolution mass spectrometry techniques integrated with chromatographic separation systems. The focus of this study was the detailed molecular characterization of the polar fraction of crude oils, supported by chromatographic fractionation to improve class identification and support geochemical interpretation. Chromatographic fractionations were conducted using H-MPLC, followed by characterization using ESI (±) and APPI (+) FT-ICR MS. Polar compounds from ten Brazilian crude oils were separated into six fractions (low polarity-LP, low medium polarity-LMP, high medium polarity-HMP, high polarity-HP, basic-BAS, acidic-ACD). Molecular profiles through ESI (±) and APPI (+) FT-ICR-MS allowed for the characterization of geochemical processes, formation mechanisms, and the discrimination of oils based on their origin classification and thermal evolution.
Metabolic disruptions in P. vivax malaria: Insights from four antimalarial treatment regimens Michael N. Yakubu, Victor I. Mwangi, Anne C.G. Almeida, Emanuelle Lira, Asenate A.X. Adrião, Gabriel F. dos Santos, Gesiane S. Lima, Lucas S. Machado, Hector H.F. Koolen, Tiago P. Guimarães, Jessica R.S. Alves, Andrea R. Chaves, Boniek G. Vaz, Wuelton M. Monteiro, Fabio T.M. Costa, Marcus V.G. Lacerda, Luiz G. Gardinassi, Gisely C. Melo Acta Tropica, 2025
Advancing Stable Isotope Analysis with Orbitrap-MS for Fatty Acid Methyl Esters and Complex Lipid Matrices Gabriel F. dos Santos, Giovanni B. Bevilaqua, Alexis Gilbert, Hugo G. Machado, Maxime Julien, Gesiane S. Lima, Nerilson M. Lima, Júlio C. O. Ribeiro, Alexandre A. Ferreira, Ygor S. Rocha, Boniek Gontijo Journal of the American Society for Mass Spectrometry, 2025 C values. This study not only advances the use of high-resolution mass spectrometry for isotope analysis but also opens new avenues for applying stable isotopes in food sciences.
Integrating FT-ICR MS and Machine Learning to Forecast Acid Content Across Boiling Cuts Jussara V. Roque, Wilson J. Cardoso, Deborah V. A. de Aguiar, Gabriel F. dos Santos, Alexandre de O. Gomes, Iris Medeiros Júnior, Gesiane da S. Lima, Boniek Gontijo Analytical Chemistry, 2025 In this study, we introduce a pioneering approach that leverages advanced machine learning and ultrahigh-resolution Fourier transform ion cyclotron mass spectrometry (FT-ICR MS) data to predict the distribution of the total acid number (TAN) in true boiling point (TBP) distillation cuts from crude oil. By employing partial least-squares (PLS) regression and ordered predictor selection (OPS), we achieved robust predictive models with high accuracy, evidenced by low root-mean-square error of calibration (RMSEC) and strong correlation coefficients (Rc). Our analysis of 36 diverse crude oil samples revealed significant variations in chemical composition, with nitrogen- and oxygen-containing compounds playing key roles in influencing TAN values. Through the use of volcano plots, we identified critical molecular classes that drive changes in TAN. The predictive models demonstrated remarkable consistency between predicted and actual TAN values, particularly in samples with a higher TAN, further validating their reliability. Significantly, our method overcomes the limitations of traditional ASTM testing by requiring smaller sample volumes while still providing accurate TAN predictions. This novel approach offers a powerful new tool for the molecular characterization and behavioral forecasting of complex mixtures, enabling a more efficient pathway for sample analysis when resources are limited.
Host metabolomic responses in recurrent P. vivax malaria Michael N. Yakubu, Victor I. Mwangi, Rebeca L. A. Netto, Maria G. C. Alecrim, Jessica R. S. Alves, Anne C. G. Almeida, Gabriel F. Santos, Gesiane S. Lima, Lucas S. Machado, Hector H. F. Koolen, Tiago P. Guimarães, Andrea R. Chaves, Boniek G. Vaz, Wuelton M. Monteiro, Fabio T. M. Costa, Marcus V. G. Lacerda, Luiz G. Gardinassi, Gisely C. de Melo Scientific Reports, 2024 Malaria is the leading parasitic disease worldwide, with P. vivax being a major challenge for its control. Several studies have indicated metabolomics as a promising tool for combating the disease. The study evaluated plasma metabolomic profiles of patients with recurrent and non-recurrent P. vivax malaria in the Brazilian Amazon. Metabolites extracted from the plasma of P. vivax-infected patients were subjected to LC–MS analysis. Untargeted metabolomics was applied to investigate the metabolic profile of the plasma in the two groups. Overall, 51 recurrent and 59 non-recurrent patients were included in the study. Longitudinal metabolomic analysis revealed 52 and 37 significant metabolite features from the recurrent and non-recurrent participants, respectively. Recurrence was associated with disturbances in eicosanoid metabolism. Comparison between groups suggest alterations in vitamin B6 (pyridoxine) metabolism, tyrosine metabolism, 3-oxo-10-octadecatrienoate β-oxidation, and alkaloid biosynthesis II. Integrative network analysis revealed enrichment of other metabolic pathways for the recurrent phenotype, including the butanoate metabolism, aspartate and asparagine metabolism, and N-glycan biosynthesis. The metabolites and metabolic pathways predicted in our study suggest potential biomarkers of recurrence and provide insights into targets for antimalarial development against P. vivax.
Exploratory Analysis of Crude Oil Thermal Evolution by Ultra-High-Resolution Mass Spectrometry Arquimedes M. S. Coutinho, Marília Gabriela A. Pereira, Pedro G. C. Lucena, Jhonnatas de C. Carregosa, Wenes R. da Silva, Danielle M. M. Franco, Gesiane da S. Lima, Boniek G. Vaz, Alberto Wisniewski, Jandyson M. Santos Energy and Fuels, 2024 Historically, gas chromatography coupled with mass spectrometry (GC–MS) has been used to investigate biomarkers that can indicate the stage of the thermal evolution of crude oils. More recently, ultra-high-resolution Fourier transform mass spectrometry (FT–MS) with electrospray ionization (ESI) has been applied for comprehensive chemical characterization of polar compounds of oils. In this work, exploratory analysis of polar compounds in crude oils was performed using ESI FT–MS to monitor the MS profiles of 14 compounds typically present in crude oils, together with their thermal stability up to 500 °C when submitted to analytical micropyrolysis (Py). The FT–MS data for Py of 2,6-dimethyl-pyridin-4-ol (NO class) showed the formation of ions associated with its thermal modification. A “MS ratio” was then proposed, with the abundance of these ions used to create a thermal evolution scale that was demonstrated to be correlated with the classical diagnostic ratio values for thermal evolution [Ts/Tm, Ts/(Ts + Tm), and C32S/(S + R)] obtained by GC–MS.
Anthocyanin Profiles in the Tropical Fruits Eugenia jambolana and Inga edulis: A Comparative Study Using Paper Spray Ionization (PSI-MS), Tissue Spray Ionization (TSI-MS), and Direct Infusion (DI-MS) Gesiane S. Lima, Nerilson M. Lima, Naará S. Balbino, Jean C. P. Sousa, Gabriel F. Santos, Boniek G. Vaz Chemistry and Biodiversity, 2024 Paper spray ionization (PSI‐MS) and tissue spray ionization (TSI‐MS) mass spectrometry are simple and rapid ambient ionization mass spectrometry techniques that offer numerous advantages over conventional analysis methods. This study aims to analyze the efficiency of detecting anthocyanins from Eugenia jambolana fruit peel and Inga edulis seeds using PSI‐MS, TSI‐MS, and DI‐MS (direct infusion). DI‐MS exhibited high efficiency, detecting all compounds in abundance, with anthocyanins malvidin 3,5‐O‐diglucoside (1) and petunidin 3,5‐O‐diglucoside (2) being the most prevalent. PSI‐MS, however, struggled to detect delphinidin 3‐O‐glucoside and showed lower abundances for compounds 1, 2, 3 (delphinidin 3,5‐O‐diglucoside), and 4 (petunidin 3‐O‐glucoside) compared to DI‐MS, attributed to the technique's challenges with molecular weight and polarity. TSI‐MS was least effective, detecting only compounds 1, 2, and 3 at low intensities. The overall unique compounds identified across techniques were 134, emphasizing the importance of comprehensively employing multiple methods to analyze anthocyanins in these edible plants.
Characterization and Quantification of Naphthenic Acids in Produced Water by Orbitrap MS and a Multivariate Approach Jussara Valente Roque, Marcella Ferreira Rodrigues, Gabriel Henry M. Dufrayer, Iris Medeiros Júnior, Rogério Mesquita de Carvalho, Gesiane da Silva Lima, Gabriel Franco dos Santos, Boniek Gontijo Vaz Journal of the American Society for Mass Spectrometry, 2024 High Resolution Image Download MS PowerPoint Slide Naphthenic acids (NAs) naturally occur in crude oil and its associated produced water, presenting significant challenges, such as corrosion, in refinery apparatus and ecotoxicity in aquatic habitats. This study delineates a multivariate method to quantify NAs in produced water via electrospray ionization coupled with high-resolution Orbitrap mass spectrometry (ESI-Orbitrap MS). By employing liquid–liquid extraction, followed by direct infusion ESI(−)-Orbitrap MS, we characterized and quantified NAs employing a partial least-squares regression (PLS) model enhanced by the ordered predictor selection (OPS) algorithm. Thirty-six produced water samples were utilized, with 24 allocated for calibration and 12 designated for validation. The PLS-OPS model demonstrated notable accuracy in predicting NA concentrations in simulated and actual produced water samples ranging from ∼30 to 300 mg·L –1 . This methodology offers a rapid yet robust alternative for quantifying NAs using mass spectrometry augmented by PLS and the OPS. Its significance is underscored by its potential to equip the petroleum industry with a swift and reliable monitoring mechanism for NAs in produced water, thereby aiding in mitigating environmental and operational risks.
Infraspecific Chemical Variability and Metabolomic Profiling by Paper Spray Ionization (PSI-MS) of Averrhoa carambola from Different Brazilian Biomes Naará S. Balbino, Nerilson M. Lima, Hugo G. Machado, Gesiane S. Lima, Jean C. P. Sousa, Boniek Gontijo Vaz Chemistry and Biodiversity, 2024 This research focused on the molecular diversity of A. carambola collected from three Brazilian biomes (Cerrado, Amazônia, and Mata Atlântica), whose results revealed significant differences in metabolite profiles among these biomes through PSI‐MS analysis. Chemometric analysis provided valuable insights into the clustering patterns and metabolic distinctions. Cerrado and Mata Atlântica biomes exhibited a 70 % similarity, indicating a notable degree of resemblance. In Cerrado, carambolaside A was notably abundant, while carambolaside M was low in Amazônia and moderate in Cerrado samples. Carambolaside B was abundant in Amazônia but relatively low in the Cerrado and Mata Atlântica. In contrast, the Amazônia biome samples appeared to be more dissimilar. In Cerrado, epicatechin, kaempferol, and procyanidin B showed lower abundance, while apigenin, quercetin, myricetin, and rutin displayed moderate levels. Mata Atlântica showed relatively higher levels of kaempferol, quercetin, and rutin. This study indicated the environmental influence on secondary metabolites production in A. carambola fruits.
Methylprednisolone therapy induces differential metabolic trajectories in severe COVID-19 patients Victor I. Mwangi, Rebeca L. A. Netto, Mayla G. S. Borba, Gabriel F. Santos, Gesiane S. Lima, Lucas S. Machado, Michael N. Yakubu, Fernando F. A. Val, Vanderson S. Sampaio, Marco A. Sartim, Hector H. F. Koolen, Allyson G. Costa, Maria C. M. Toméi, Tiago P. Guimarães, Andrea R. Chaves, Boniek G. Vaz, Marcus V. G. Lacerda, Wuelton M. Monteiro, Luiz G. Gardinassi, Gisely C. Melo Msystems, 2023
Bentonite catalyzed solvent-free synthesis of N′-(2-oxoindolin-3-ylidene) benzohydrazide derivatives under microwave irradiation Girlyanderson Araújo da Silva, Aleff Cruz de Castro, Rhuan Karlos Santos Mendes, Dayse das Neves Moreira, Graycyellê Rodrigues da Silva Cavalcanti, Maria Gardennia da Fonseca, João Pedro Agra Gomes, Edilson Beserra de Alencar-Filho, Boniek Gontijo Vaz, Gabriel Franco dos Santos, Gesiane da Silva Lima, Fausthon Fred da Silva, Claudio Gabriel Lima-Junior Journal of Molecular Structure, 2022
Synthesis of Tyrosol 1,2,3-Triazole Derivatives and Their Phytotoxic Activity against Euphorbia heterophylla Cristiane Aparecida Franco, Toshik Iarley da Silva, Marlon Gomes Dias, Bruno Wesley Ferreira, Bianca Lana de Sousa, Guilherme Mateus Bousada, Robert Weingart Barreto, Boniek Gontijo Vaz, Gesiane da Silva Lima, Marcelo Henrique dos Santos, José Antônio Saraiva Grossi, Eduardo Vinícius Vieira Varejão Journal of Agricultural and Food Chemistry, 2022
Endophytic fungal community associated with Colombian plants Hernando José Bolívar-Anillo, Ezzanad Abdellah, Gesiane da Silva Lima, Inmaculada Izquierdo-Bueno, Javier Moraga, Gabriel Franco dos Santos Neotropical Endophytic Fungi Diversity Ecology and Biotechnological Applications, 2021
Chemical composition and acaricidal activity of essential oils and selected terpenes from two species of psidium in the cerrado biome of brazil against Tetranychus urticae Boletin Latinoamericano Y Del Caribe De Plantas Medicinales Y Aromaticas, 2020
Filamentous fungi and chemistry: Old friends, new allies Jacqueline A. Takahashi, Gesiane da S. Lima, Gabriel F. dos Santos, Fernanda H. Lyra, Alice F. da Silva-Hughes, Flávia A. G. Gonçalves Revista Virtual De Quimica, 2017
