Marcos N. Eberlin’s research while affiliated with Mackenzie Presbyterian University and other places

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Publications (1,000)


Use of multiplex network analysis in ESI(±) FT-ICR MS data fusion to differentiate crude oils from the same basin
  • Article

March 2025

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3 Reads

Fuel

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Marcos N. Eberlin

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Understanding the molecular composition of crude oils in terms of the polar compounds present is critical for obtaining geochemical information and elucidating physical–chemical properties. This study contributed to understanding the geochemical characteristics of the Sergipe-Alagoas basin, Brazil, by analysis of ultra-high resolution Fourier transform ion cyclotron resonance mass spectrometry with electrospray ionization (ESI FT-ICR MS) data, acquired in ESI(−) and ESI(+) modes, for fourteen representative crude oils. The oils were categorized using a multiplex network (MN) method, employing composite score and Manhattan distance metrics, applied to the fused ESI(±) FT-ICR MS dataset. Data processing using the MN approach revealed novel patterns in the detected ions, when compared to conventional data assessments. The mid-level data fusion approach was optimized and the InfoMap clustering algorithm showed five distinct clusters, considering the asphaltenes + resins and polar-MeOH fractions. The MN clusters were also interpreted concerning the geochemical approach using terpane and sterane biomarkers ratios to reveal patterns based on their source organic matter and thermal maturity is well established. Expanding on this, two new ratios were explored, based on N2/N and NS/N species from analysis in ESI(+). These ratios showed significant correlations (p < 0.05) with the classical diagnostic ratios. The findings indicated that MN data processing is more effective in geochemically differentiating oils from the same basin and considered similar when compared with basic hierarchical clustering analysis (HCA), highlighting the potential of the developed data processing method.





4D-DIA Proteomics Uncovers New Insights into Host Salivary Response Following SARS-CoV-2 Omicron Infection
  • Article
  • Full-text available

January 2025

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26 Reads

Journal of Proteome Research

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DESI-MSI analysis of a tissue section containing non-tumor and tumor tissue in the same biopsy. (A) Frozen section before DESI-MSI analysis. (B) Distribution of the ion m/z 885 across the tissue. (C) Uneven distribution of the ion m/z 834; the asterisk indicates the tissue region corresponding to the non-tumor brain parenchyma. (D) Histological examination of the section after analysis by DESI-MSI, stained with hematoxylin-eosin (40×). The asterisk corresponds to the same non-tumor brain parenchyma region seen in panel (C). (E) Mass spectrum corresponding to the non-tumor tissue region. (F) Mass spectrum corresponding to the tumor tissue region.
DESI-MSI analysis of a tissue section containing tumor tissue and necrosis in the same biopsy. (A) Frozen section before DESI-MSI analysis. (B) Uneven distribution of the ion m/z 885 across the tissue; the asterisk indicates the tissue region corresponding to necrosis. (C) Histological examination of the section stained with hematoxylin-eosin, after the analysis by DESI-MSI (40×). The photograph is equivalent to the region detailed by the yellow rectangle in panel (B). The asterisk corresponds to the same necrosis region seen in panel (B). The # symbol refers to regions of high cellularity, corresponding to tumoral cells. (D) Mass spectrum relative to the tumor tissue region.
(A) Volcano plot depicting downregulated variables in the normal tissue in blue, upregulated variables in red, and non-significant variables in gray. Each dot represents one ion. (B) Hierarchical clustering analysis based on the average and Euclidean distance measure depicting the main 25 variables responsible for unsupervised grouping of samples according to their lipid profile into the normal parenchyma and tumoral tissue categories. The color bar represents the data values across the samples, where blue means lower ion abundance and red means higher ion abundance.
Volcano plot depicting the upregulated features in high-grade tumors in red, downregulated variables in blue, and non-significant variables between high- and low-grade tumors in gray. Each dot represents one ion and labels for the differentially abundant ions were provided.
Hierarchical clustering analysis based on the Ward linkage method and Pearson distance depicting the unsupervised grouping of samples based on their lipid profile, according to their respective methylation classes. The color bar represents the data values across the samples, where blue means lower ion abundance and red means higher ion abundance.

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Tumor-Promoted Changes in Pediatric Brain Histology Can Be Distinguished from Normal Parenchyma by Desorption Electrospray Ionization Mass Spectrometry Imaging

November 2024

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29 Reads

Background: Central nervous system (CNS) tumors are the second most frequent type of neoplasm in childhood and adolescence, after leukemia. Despite the incorporation of molecular classification and improvement of protocols combining chemotherapy, surgery, and radiotherapy, CNS tumors are still the most lethal neoplasm in this age group. Mass spectrometry imaging (MSI) is a powerful tool to map the distribution of molecular species in tissue sections. Among MSI techniques, desorption electrospray ionization (DESI-MSI) has been demonstrated to enable reliable agreement with the pathological evaluation of different adult cancer types, along with an acceptable time scale for intraoperative use. Methods: In the present work, we aimed to investigate the chemical profile obtained by DESI-MSI as an intraoperative surgical management tool by profiling 162 pediatric brain biopsies and reporting the results according to the histopathology and molecular profile of the tumors. Results: The 2D chemical images obtained by DESI-MSI allowed us to distinguish tumor-transformed tissue from non-tumor tissue with an accuracy of 96.8% in the training set and 94.3% in the validation set after statistical modeling of our data using Lasso. In addition, high-grade and low-grade tumors also displayed a distinct chemical profile when analyzed by DESI-MSI. We also provided evidence that the chemical profile of brain tumors obtained by DESI-MSI correlates with methylation-based molecular classes and specific immunophenotypes found in brain biopsies. Conclusions: The results presented herein support the incorporation of DESI-MSI analysis as an intraoperative assistive tool in prospective clinical trials for pediatric brain tumors management in the near future.


Figure 3. Alluvial plot depicting the relative abundance of the leading chemical subclasses from Model III in the COVID-19-negative and -positive groups.
Basic demographics of the study population.
Mass Spectrometry-Based Metabolomics Reveals a Salivary Signature for Low-Severity COVID-19

November 2024

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38 Reads

International Journal of Molecular Sciences

Omics approaches were extensively applied during the coronavirus disease 2019 (COVID-19) pandemic to understand the disease, identify biomarkers with diagnostic and prognostic value, and discover new molecular targets for medications. COVID-19 continues to challenge the healthcare system as the virus mutates, becoming more transmissible or adept at evading the immune system, causing resurgent epidemic waves over the last few years. In this study, we used saliva from volunteers who were negative and positive for COVID-19 when Omicron and its variants became dominant. We applied a direct solid-phase extraction approach followed by non-target metabolomics analysis to identify potential salivary signatures of hospital-recruited volunteers to establish a model for COVID-19 screening. Our model, which aimed to differentiate COVID-19-positive individuals from controls in a hospital setting, was based on 39 compounds and achieved high sensitivity (85%/100%), specificity (82%/84%), and accuracy (84%/92%) in training and validation sets, respectively. The salivary diagnostic signatures were mainly composed of amino acids and lipids and were related to a heightened innate immune antiviral response and an attenuated inflammatory profile. The higher abundance of thyrotropin-releasing hormone in the COVID-19 positive group highlighted the endocrine imbalance in low-severity disease, as first reported here, underscoring the need for further studies in this area.



PCA score plot (a) and biplot (b) of C. cacaofunesta VOCs obtained over five days of cultivation. Box plots of the relative abundances of ethanol (c), 2-methylpropyl acetate (d), and 3-methylbutan-1-ol (e) in the C. cacaofunesta volatilome
Volatile Organic Compounds from Ceratocystis cacaofunesta, a Causal Agent of Ceratocystis Wilt of Cacao

Journal of Chemical Ecology

Fungi of the genus Ceratocystis are aggressive tree pathogens that cause serious diseases in several crops around the world. Ceratocystis wilt disease caused by C. cacaofunesta has been shown to be responsible for severe reductions in cacao production. In this study, headspace solid-phase microextraction (HS-SPME) coupled with gas chromatography–mass spectrometry (GC–MS) was used in combination with chemometric analysis for monitoring volatile organic compounds (VOCs) released from C. cacaofunesta. Low-molecular-weight esters, alcohols, ketones, and sulphur compounds were identified in the liquid broth. Monitoring the volatile profile over five days of fungal growth revealed that the concentrations of alcohol and esters were inversely proportional. Acetate esters were responsible for the intense fruity aroma of the C. cacaofunesta culture produced within the first hours after fungal inoculation, which decreased over time, and are likely associated with the attraction of insect vectors to maintain the life cycle of the pathogen. PCA revealed that 3-methylbutyl acetate was the metabolite with the highest factor loading for the separation of the VOC samples after 4 h of fungal growth, whereas ethanol and 3-methylbutan-1-ol had the highest factor loadings after 96 and 120 h. 3-Methylbutan-1-ol is a phytotoxic compound that is likely associated with host cell death since C. cacaofunesta is a necrotrophic fungus. Fungal VOCs play important roles in natural habitats, regulating developmental processes and intra- and interkingdom interactions. This is the first report on the volatiles released by C. cacaofunesta.


Citations (71)


... Indonesian propolis was found to contain petunidin and gingerol C, while unique compounds, such as dumasin and myristicin, were identified in New Zealand samples [41,65]. Brazilian propolis revealed red propolis markers like retusapurpurin A and green propolis phenolics, such as artepillin C [37,66]. ...

Reference:

Bioactive Compounds from Propolis on Bone Homeostasis: A Narrative Review
Preparative Fractionation of Brazilian Red Propolis Extract Using Step-Gradient Counter-Current Chromatography

Molecules

... In our previous studies, peptides of tilapia gelatin hydrolysate have been shown to have antiphotoaging, anti-infammatory, antihypertensive, and alcoholic liver-alleviating activities [5][6][7]. In recent years, many studies have shown that tilapia skin can efectively promote wound healing and is an excellent biological material [8][9][10][11]. Chen et al. and Xiong et al. demonstrated that collagen extracted from tilapia could rapidly and efectively promote wound healing in rats [12,13]. Ouyang et al. demonstrated that tilapia peptides have hemostatic properties and repair efects on burn healing [14]. ...

Performance of collagen-based matrices from Nile tilapia skin: A pilot proteomic study in a murine model of wound healing
  • Citing Article
  • December 2023

Journal of Mass Spectrometry

... Among these, 2-isopropylmalic acid (43) and 3-hydroxy-3-(methoxycarbonyl)pentanedioic acid (25) were previously reported to have promising antioxidant activities. [68][69][70] In another study, dicrotalic acid (35) was found to be more evident in a fraction of Prunus cerasifera L. which showed a greater antioxidant activity in DPPH and ABTS assays. 71 Additionally, extracts rich in jasmonic compounds such as sulfo jasmonate were found to have significant anticancer, anti-inflammatory, and cosmetic properties. ...

UHPLC-ESI-QTOF-MS/MS Profiling of Phytochemicals from Araticum Fruit (Annona crassiflora Mart.) and Its Antioxidant Activity

Foods

... Copious compounds based on oxygen, sulfur, and nitrogen (a mixture of biomolecules such as proteins, lipids, and nucleic acids) were observed in bio-oils, making them inappropriate for use as renewable fuels given that highly reactive gases like nitrogen and sulfur oxides could be released during combustion. Nevertheless, functionalized alkyl chains showed that bio-oils might be a basis for high value-added by-products (fertilizers, surfactants, and nitrogen solvents) (Rodrigues et al., 2023). The hydrothermal carbonization (HTC) process can potentially enhance SS's characteristics, transforming it into a solid fuel that closely resembles coal (Fakkaew et al., 2018). ...

Chemical evaluation of pyrolysis oils from domestic and industrial effluent treatment station sludges with perspective to produce value-added products
  • Citing Article
  • June 2023

Waste Management

... Despite its widespread use, few studies have reported the inorganic composition of the macro-and micronutrients in Bixa orellana fruits and seeds [8,10,11]. Notably, the chemical speciation of sulfur (S) remains unexplored. Sulfur plays a critical role in amino acid biosynthesis, coenzyme formation, seed quality maintenance, and germination regulation [12]. ...

Multielemental Characterization of Bixa orellana L. (urucum) Seeds by Inductively Coupled Plasma Mass Spectrometry

Food and Bioprocess Technology

... The characterization of molecules is based on mass precision (≤5 ppm), fragmentation profile (≤10 ppm), isotopic similarity (>70%), and biological significance. For Progenesis PQI data compatibility, the in-house software v1.0 'SDF2PQI' was employed to improve fragment matching, as it converts files from external SDF-based spectral libraries, allowing their use in Progenesis PQI [42]. MassBank of North America (MoNA) [43], the Human Metabolome Database (HMDB) [44], and the LIPID MAPS structure database [45] were used as libraries. ...

Fitting Structure-Data Files (.SDF) Libraries to Progenesis QI Identification Searches

Journal of the Brazilian Chemical Society

... shows the mass spectrometry of five base stock samples. Based on the Mass Spectrometry of GC-MS, the possible molecular structure can be predicted by the molecular fragment[22]. It is found that the Group I and Group II base stock mainly composed of paraffins containing unsaturated hydrogen and cycloparaffin. ...

Mass spectrometry molecular fingerprinting of mineral and synthetic lubricant oils
  • Citing Article
  • February 2023

Journal of Mass Spectrometry

... The purity of a compound can be assessed by its melting range, with a narrow range (typically 1-2°C) indicating high purity 25 . The target compound in this study exhibited a melting range of 72-74°C (Table II), confirming its purity. ...

In Melting Points We Trust: A Review on the Misguiding Characterization of Multicomponent Reactions Adducts and Intermediates

Molecules

... Biochemical parameters [7] Jun 2020 67 52 undetected undetected undetected undetected [8] Nov 2021 85 48 undetected undetected undetected undetected [9] Jun 2021 undetected undetected 17 331 undetected undetected [10] Aug 2021 230 55 undetected undetected undetected undetected [11] Apr 2021 130 77 undetected undetected undetected undetected [12] Feb 2021 undetected undetected undetected undetected 83 27 [13] May 2021 undetected undetected 15 184 179 20 [6] Mar 2021 23 22 undetected undetected undetected undetected [3] Oct 2022 undetected 444 undetected undetected undetected undetected [4] Nov 2022 undetected 1650 undetected undetected undetected undetected [14] Nov 2022 undetected 142 undetected undetected undetected undetected [15] Dec 2022 undetected undetected 6 undetected undetected undetected [16] Dec 2022 420 149 undetected undetected undetected undetected [17] Oct 2022 undetected undetected 102 undetected undetected undetected [18] Jan 2023 undetected 47 undetected undetected undetected undetected [19] Dec 2022 undetected undetected 161 186 222 125 [5] Mar 2023 3946 715 undetected undetected 3970 691 [20] Nov 2022 undetected undetected 85 undetected undetected undetected [21] Nov 2022 undetected 828 undetected undetected undetected undetected [22] Dec 2022 undetected 399 undetected undetected undetected undetected [23] Sep ...

Urine Metabolites Enable Fast Detection of COVID-19 Using Mass Spectrometry

Metabolites

... One of us often uses this strategy, such as in this title: "Fragmenting nanoPutians: capturing admiration for the rationality, predictability, and beauty of ion chemistry in mass spectrometry". 54 ...

Fragmenting NanoPutians: capturing admiration to the rationality, predictability, and beauty of ion chemistry in Mass Spectrometry
  • Citing Article
  • August 2022

Journal of Mass Spectrometry