Chemistry Commons^™

Suitability Of Mobile Phase Recycling For Methylxanthine Quantification In Coffee Samples Using Hplc, Kaitlin O’Keeffe, Marcos Mariano, Brian Murphy

SURE Journal: Science Undergraduate Research Experience Journal

Caffeine, theobromine and theophylline fall under a drug class known as methylxanthines. These three compounds are of major interest in the food industry due to their presence in popular foods and beverages such as tea, coffee, and chocolate. As these compounds can cause physical and mental stress at high dosages, their quantification is essential to ensure product safety and quality. Here, we describe an eco-friendly HPLC method developed to quantify the amount of these analytes in coffee samples sourced across the SETU Waterford, Cork Road campus. Using an isocratic mixture of water and methanol, a mobile phase recycling approach was …

Salicylic Acid Heterocyclic Derivatives: Chemical Synthesis And Biological Activity, Rawaa Hefdi Zaooli, Marwa Abdulameer Mseer, Amneen Mohammed Alsayegh

Al-Bahir

Before a drug can be widely used, it must go through a long development process, starting from the discovery of the active ingredient and continuing with tests to confirm its safety and effectiveness. In this study, new olsalazine derivatives were synthesized, containing a fused morpholine-3-one ring and two five-membered heterocyclic rings (thiadiazole and oxadiazole). Common and readily available materials, such as salicylic acid (to prepare 2-hydroxy-5-nitrobenzoic acid) and inexpensive catalysts, were used to synthesize compounds from the first, 5,5'-(diazene-1,2-diyl)bis(2-hydroxy-3-nitrobenzoic acid) (A1), to the seventh, 6,6'-(diazene-1,2-diyl)bis(N-(4-(5-amino-1,3,4-oxadiazol-2-yl)phenyl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxamide) (A7).

Each compound was characterized by FT-IR and ¹H-NMR spectroscopy, along with physical properties such …

Energetics And Kinetics Of Alkali Ion Exchange In Analcime, Jinyi Liu, An T. Ta, R. Seaton Ullberg, Jean Wilfried Hounfodji, Michael Badawi, Hans Conrad Zur Loye, Simon R. Phillpot

Faculty Publications

We employ density functional theory calculations to investigate the energetics and diffusion mechanisms of alkali metal ions (Na⁺, K⁺, Rb⁺, and Cs⁺) within the analcime framework. While Na⁺preferentially adsorbs at the center of the 8-member ring, DFT calculations show that larger ions, such as Cs⁺, occupy the center of the cage due to steric constraints. The computed exchange energies indicate that exchange of Na⁺by Cs⁺is thermodynamically favorable. Migration energy barriers, determined using the climbing image nudged elastic band method, show that Na⁺is …

Chaos Engineering In Multi-Gigahertz Solid-State Lasers: A Novel Approach To Optoelectronic Control, Mikhail V. Gorbunkov, Yulia Ya. Maslova, Yulia A. Sinichkina

Karbala International Journal of Modern Science

This paper presents a comprehensive study of a multi-gigahertz chaotic generator of light pulses based on solid-state laser sources, including fiber lasers, governed by carefully designed positive and negative feedback loops. It harnesses the inherent nonlinear dynamics within a solid-state laser controlled by a combination of two inertial feedback loops, enabling the realization of complex chaotic behavior, including the logistic map scenario, under moderate amplification conditions. The laser system dynamics are rigorously investigated through theoretical modeling, employing a nonlinear map approach, and high-resolution picosecond simulations. The results of our numerical simulations highlight the efficacy of fast electro-optical feedback system with …

Unveiling The Anticancer Potential Of Syzygium Cumini: In Silico Insights Into Its Mechanistic Action Against Non-Small Cell Lung Cancer, Nur Sofiatul Aini, Win Darmanto

Karbala International Journal of Modern Science

Non-small cell lung carcinoma (NSCLC) is the most periodic type of lung cancer and the second most diagnosed cancer globally. Syzygium cumini is plant that extensively used in cuisine and traditional medicine. However, its potential for NSCLC treatment has not yet been elucidated. This study determined the potential of S. cumini as anti-NSCLC using in silico approaches. The in silico study was applied to perform active compound analysis, selection of target candidates, network pharmacology, functional annotation, molecular docking, and molecular dynamics simulation, respectively. Based on open source databases, S. cumini contained 115 compounds and 14 of them predicted to have …

Discovery Of The Multi-Ion Bridge Intermediate: A Computational Exploration Of The Mechanism For Azomethine Ylide Formation From N-Oxides, Martin J. Neal

Electronic Theses and Dissertations

Density functional theory (DFT) provides a method for calculating the ground-state energies of complex molecular systems through evaluating the electron density instead of the full wave function. When results match either experimental outcomes, calculations with DFT offer a computationally efficient method to help explain chemical phenomena. The transformation of tertiary amine N-oxides to azomethine ylides, a simple route to the precursor for 1,3-dipolar cycloadditions that result in the pyrrolidine scaffolds found in natural products, has received only minimal attention due to concerns that its mechanism includes a highly electrophilic intermediate. Utilizing DFT to model the mechanism of the conversion …

Nontoxic Paints Using Cornstarch As Binders, Maile Prater

Honors Projects

For this project, paints were created using different metal compounds which interacted with cornstarch and pectin to determine whether the metals would coordinate with these polysaccharides to create new types of watercolor paints. The paints that were created were ran through an RGB analysis to determine how much of each RGB color is present in a solution and then were ran through a rheometer to determine how the viscosity differed between each solution.

Assessment Of Polymeric Chloroquine Formulations For Targeted Therapy Of Ulcerative Colitis And Metastatic Colorectal Cancer, Neha Kumari

Theses & Dissertations

Effective targeted drug delivery is a critical unmet need in the management of both ulcerative colitis and metastatic colorectal cancer, where conventional systemic therapies may be hindered by suboptimal efficacy and significant side effects. This thesis explores the development and preclinical assessment of polymeric chloroquine (PCQ)-based nanotherapeutics, leveraging stimuli-responsive designs for disease-specific delivery and action.

For ulcerative colitis, a reactive oxygen species (ROS)-responsive nanogel system was engineered to release PCQ, a macromolecular derivative of hydroxychloroquine, specifically in the inflamed areas within the colon. Nanogels with well-defined size and positive surface charge were synthesized via reversible fragmentation chain transfer (RAFT) polymerization …

Self-Assembling Rna Nanostructures Are Highly Sensitive To Environmental Conditions, Jordan Aposhian, Surya Pratap S. Deopa, Scott Horowitz, Joseph D. Yesselman

Chemistry and Biochemistry: Faculty Scholarship

Recent developments in RNA nanotechnology have led to an increase in the design of specific, higher-order RNA structures, which will ultimately be used in drug delivery and immunomodulation applications. As researchers create RNA nanostructures with the intention of making them a standard tool in molecular biologists' toolkits, further investigation is required into the robustness of RNA designs. Primarily, in what different molecular contexts are the designed and intended nanostructures stable? In this work, we show that RNA nanostructure self-assembly is highly sensitive to environmental conditions by using second-order right-angle light scattering. While a test RNA hexagonal grid nanostructure forms correctly …

Steam Distillation And Characterization Of Star Anise: Investigating Aroma And Aromaticity, Natalie Brattain

Discovery Day - Daytona Beach

"Steam distillation is a widely used technique for extracting essential oils from plant materials, allowing for the separation of volatile compounds while minimizing thermal degradation. In this study, steam distillation was used to extract the essential oil of Illicium verum (Star Anise) to investigate the relationship between aroma and aromaticity. While ""aroma"" refers to the sensory perception of a substance’s scent, ""aromaticity"" is a chemical property related to the stability of conjugated ring systems. This distinction for our compound was explored by using chemical characterization of the extracted oil. Following the steam distillation process, gas chromatography (GC) and mass spectrometry …

Spilling The Tea: Effects Of Uv Disinfection On Bioactive Compounds In South African Rooibos Tea, Sora Ghanem, Leah Ankiah, Yusra Ahmed

Student Scholar Symposium

This study investigated the effects of ultraviolet (UV) light disinfection on key bioactive flavonoid compounds in rooibos tea (Aspalathus linearis). There is an interest in non-thermal food preservation technologies, and UV treatment offers potential advantages for beverage processing. However, concerns exist regarding possible degradation of health-promoting compounds during treatment. Rooibos tea samples were subjected to five UV exposure intensities (0, 25, 50, 75, and 100 mJ/cm²), and concentrations of four major flavonoids (aspalathin, orientin, vitexin, and rutin) were measured using high performance liquid chromatography (HPLC). Surprisingly, most flavonoids showed stability or slight concentration increases at higher UV doses. Aspalathin concentrations …

Exploration Of Euclidean Distances In Five-Dimensional Color Space As Proof-Of-Concept For Identification Of Promising Alternatives To Platinum-Based Cancer Drug Candidates, Kiomi Tanakura, Elena G. Harvey

Student Scholar Symposium

Cisplatin, cis-Pt(NH₃)₂Cl₂, is one of the most successful anticancer drugs of all time. However, it has some negative aspects, including toxicity to healthy cells, side effects, and cost. Our goal in this project is to design metal-based anticancer drugs that would be less expensive, less toxic, and more efficient for cancer patients than cisplatin. To begin this research we calculated Euclidean distances - as used by computerized recognition systems - to compare the properties of colors within seasonal palettes that are proven and visible to the eye. These Euclidean distances were then used …

Unveiling Hidden Hazards: A Complementary Approach To Affordable Non-Destructive Heavy Metal Detection, Mario Faragalla, Gulsin Barwari, Makenzie Brinkoeter, Eimy Lozano-Fuentes, Isabelle Riera

Student Scholar Symposium

History has bestowed upon us vast treasures, with the Victorian Era offering a wealth of gifts, such as vibrant art and even secrets preserved in books of this period. However, concealed within the pigments that bring these works to life lie heavy metals. Not only do they pose significant health risks, but they can also be found within these pieces centuries later. Intrigued by the Winterthur project, Beaman librarians, Jan Cohu and Kayla Rutledge, discovered that our library housed some of these Victorian Era books. From there, the Beaman staff sent an inquiry to the chemistry department and Dr. Weinstein-Webb …

Fermented Foul Play: A Real-World Forensic Scenario To Enhance Student Engagement And Understanding Of Instrumentation And Analytical Data Analysis, Abigail Hoermann, Laci Joy Walmer, Matthew J. Goss

Student Scholar Symposium

A forensic-style investigation was introduced in an upper-level instrumental analysis course to foster collaboration and application of theoretical concepts in a laboratory setting. Students were provided with kombucha samples collected from a simulated crime scene and tasked with determining ethanol concentrations using Gas Chromatography–Mass Spectrometry (GC-MS). By independently preparing serial dilutions, establishing calibration curves, and interpreting mass spectra, they practiced quantitative analytical techniques and engaged in evidence-based problem solving. Notably, Sample C demonstrated elevated ethanol levels (6.4% v/v), suggesting possible adulteration and deepening the forensic narrative. Through this scenario-driven format, students strengthened both their technical competencies and their ability to …

Integrating Multimodal Analysis For Chemical Detection In Victorian Bookcloth: Correlations, Advantages, And Limitations, Leila Ais, Abigail L. Hoermann, Jafer Aljorani

Student Scholar Symposium

The detection of heavy metals in Victorian textiles presents a set of unique analytical challenges that cannot be addressed through usage of a single modality. Here, we detail a novel multimodal analytical approach that integrates distinct yet complementary instrumentation: inductively coupled plasma-optical emission spectroscopy (ICP-OES) offering precise quantitative elemental analysis, portable X-ray fluorescence (pXRF) enabling rapid, affordable, and non-destructive detection, electron dispersive spectroscopy – scanning electron microscopy (EDS-SEM) mapping elemental distributions and sample topography, and X-ray diffraction (XRD) revealing crystalline structures. This comparative study highlights the strengths and limitations of each analytical technique, demonstrating how their combined use provides a …

Divinely Woven, Lily Robinette

Student Scholar Symposium

The relationship between science and faith has often been viewed as contradictory, with individuals typically aligning with one perspective or the other. However, a deeper examination reveals that these two ideologies are not independent but are interconnected parts of the greater tapestry of life. This paper takes the audience on a journey through the thought process of a chemistry student of the spiritual and physical being affirming of each other rather than competing ideas. It delves into the concept of complex interactions of atoms and the purposeful design of life that suggest that the universe is not a product of …

A Study On The Great Comet Of 2024: C/2023 A3 (Tsuchinshan–Atlas) Via Radio Interferometry, Jesse Bier, Nathan X. Roth

Undergraduate Research Symposium

Our solar system is approximately 4.5 billion years old. Comets are remnants of its formation, serving as time capsules to give us an understanding of its natal heritage. Revealing our own solar system’s history allows us to gain insights into other young stellar systems and the potential for life elsewhere. C/2023 A3 (Tsuchinshan–ATLAS) was a comet from the Oort cloud on its first and possibly only journey to the inner solar system. The comet grew in brightness until it was brighter than Venus on October 9^th, 2024, making it temporarily brighter than Venus and one of the brightest …

Photoflow Synthesis And Characterization Of Cis- And Trans-N-Isohumulone, Gregory M. Giovine, Bradley Gallow, Trevor Smith, Bruce Hamper

Undergraduate Research Symposium

Previously published efforts by the Hamper group demonstrated the viability of photochemistry in the isomerization of n-humulone to n-isohumulone. Photochemical isomerization reactions of n-humulone performed under 400nm light over 8 hours resulted in high yields (84% reported) of largely trans-n-isohumulone (>95%). These promising results invited further examination of the photochemical process and the application of photoflow procedure. Herein we report the beginnings of a comprehensive slate of n-humulone isomerization reactions performed under iterative photoflow conditions.

Design, Synthesis And Biological Activities Of N-Substituted Phthalimide Derivative, Beaula Mangundah

Honors Theses

Phthalimides are a group of compounds among bicyclic non-aromatic nitrogen heterocycles that have gained recognition for their bioactivity across various fields, notably anti-cancer, anti-microbial, anti-oxidant, and anti-inflammatory. This study discusses the synthesis of a novel phthalimide derivative and provides an analysis of its biological activity. It was conducted through a Boric acid Imide synthesis and yielded a successful derivative using hexylamine. The product was evaluated in vitro for antimicrobial, anticoagulant, and anti-inflammatory properties using Kirby-Bauer disk diffusion, clotting time, hemolysis inhibition, and protein denaturation assays. It showed mild anticoagulant and anti-inflammatory activity.

Regio- And Stereoselective Halogenation By An Iron(Ii)- And 2-Oxoglutarate-Dependent Halogenase In The Biosynthesis Of Halogenated Nucleosides, Philip M. Palacios, Xiaoyun Li, Simahudeen Bathir Jaber Sathik Rifayee, Haoyu Tang, Tatyana Karabencheva-Christova, Christo Christov, Wei-Chen Chang, Yisong Guo

Michigan Tech Publications

Iron(II)- and 2-oxoglutarate-dependent (Fe/2OG) enzymes have garnered strong research interest in past decades due to their ability to catalyze regio- and stereoselective C-H functionalization via a single reactive intermediate, the oxyferryl species. In addition to the hydroxylation reaction that is commonly observed, other reaction outcomes have also been discovered in Fe/2OG enzymes. Among them, halogenation has attracted much research effort with the goal of revealing the molecular determinants to favor halogenation over hydroxylation however, a full mechanistic picture is still missing. In this study, by investigating a recently identified Fe/2OG halogenase, AdeV, from the biosynthetic pathway of Adechlorin, we show, …

Analysis Of Leakage In Nearshore Pipelines Using Fitness For Service Method To Ensure Mechanical Integrity Based On Api-579 Level 3, Elriandri Elriandri, Dedi Priadi

Journal of Materials Exploration and Findings

The Fitness for Service (FFS) analysis is performed as a quantitative assessment to evaluate the integrity condition of a pipeline. Essentially, FFS assessment helps determine whether equipment components can operate safely despite existing deficiencies. This evaluation is carried out using the Finite Element Method (FEM). In the case of an underwater pipeline that experiences leak due to anchor pull at the flange connection, it undergoes plastic deformation and is lifted approximately 1 meter. As a mitigation step, inspection and repairs have been carried out by the company. Subsequently, modeling is performed to reconstruct the deformation process of the pipeline. Then, …

Assessment Of The Melt Quality Of A 30% Scrap Adc12 Aluminium Alloy Using The Inclusion And Fluidity Measurement Instrument (Ifmi) With Mullite Ceramic Filters, Gusti Ruri Ruri Lestari, Sandya Ananda Riswan, Muhammad Anis, Ahmad Ashari, Paramita Vidya Ayuningtyas, Bambang Suharno Prof, Donanta Dhaneswara

Journal of Materials Exploration and Findings

The increasing demand for sustainable practices in the metal casting industry has driven the use of recycled aluminum alloys such as ADC12. However, the addition of aluminum scrap tends to increase oxide inclusions, which reduce melt fluidity and compromise casting quality. This study utilizes the Inclusion and Fluidity Measurement Instrument (IFMI), equipped with mullite ceramic filters, to assess the melt quality of ADC12 aluminum alloy containing 30% scrap. Fluidity and inclusion characteristics were evaluated at five pouring temperatures (660°C, 680°C, 700°C, 720°C, and 740°C). The results show that fluidity increased with temperature, reaching a peak of 84.6 g·s⁻¹ at 740°C, …

Equipment Criticality Analysis To Determine Asset Integrity Management System Scheme In Supporting Production Optimization Scenarios In The Aeging Field, Donny Andryanto, Donanta Dhaneswara

Journal of Materials Exploration and Findings

This research investigates the production decline and cost increase in the X&Y oil and gas fields from 2022 to 2023. Production fell by 34%, while production costs per barrel rose by 79%. To address these issues, a series of optimization processes are proposed. These aim to restructure and enhance the production facilities to reduce current production costs. The optimizations include reducing pressure at the PPP Platform in 2024. Additional steps include shutting down CPP-ORF 14” pipelines and most processes at CPP 2 Platform by 2027 to convert it into an accommodation platform. Further, the plan involves optimizing the release of …

An Overview Of Biomass-Derived Graphene Oxide And Its Characteristics For Future Sustainable Applications, Afif Wardana, Ahmad Nabil Shahab, Donanta Dhaneswara, Nofrijon Sofyan

Journal of Materials Exploration and Findings

The production of graphene oxide (GO) from biomass presents considerable promise as a sustainable alternative substitute for traditional semiconductors. Biomass waste, abundant and often underutilized worldwide, is distinguished by its high carbon content and regenerative characteristics, rendering it an optimal resource for sustainable material production. By heating its biopolymers, lignocellulosic biomass can be used as a new material to make graphene, which forms three-dimensional turbostratic crystallites. These crystallites, composed of partially defective aromatic carbon sheets with graphite-like characteristics, make it easier to create GO with specialized functions for cutting-edge applications. Its capability underscores the revolutionary potential of biomass waste in …

Morphological Test Of Areca Nut Fiber Ceramic Membrane Using Scanning Electron Microscopy Energy Dispersive X-Ray Mapping Spectroscopy, Amelia Marzain, Siti Umi Kalsum, Marhadi Marhadi, Ahmad Nabil Shahab

Journal of Materials Exploration and Findings

This study investigates the potential of ceramic membranes derived from areca nut fiber as a cost-effective and environmentally sustainable material for the removal of iron (Fe) and manganese (Mn) from groundwater. Two types of membranes were fabricated: one without activation and one chemically activated using 10% sodium hydroxide (NaOH). The morphological and elemental characteristics of both membranes were analyzed using Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray (EDX) mapping. The concentrations of Fe and Mn before and after treatment were measured using Atomic Absorption Spectroscopy (AAS). The NaOH-activated membrane exhibited a more porous surface structure and higher oxygen content, …

Geometric And Proximity Based Substrate Targeting By Cullin-Ring Ligases, Jerry Li

UNLV Theses, Dissertations, Professional Papers, and Capstones

Homeostasis, the process of maintaining stable biochemical and biophysical conditions, is a fundamental facet of cellular viability. Biochemical homeostasis is critical to support the biological functions that sustain living organisms. Protein ubiquitylation is one of the primary cellular pathways that regulate protein homeostasis and turnover. Ubiquitylation is initiated through the conjugation of a small globular protein known as ubiquitin, onto a given substrate. There exists a myriad of cellular fates that ubiquitylated proteins may undergo, but the most widely studied pathway is protein degradation, whereby a ubiquitylated protein substrate is shunted to a large macromolecular protease known as the proteasome, …

Characterization Of The Electronic Structure Of Metal–Organic Framework Mil-125 And Its Derivatives Using Soft X-Ray Spectroscopies, Jennifer Alexia Napoles

UNLV Theses, Dissertations, Professional Papers, and Capstones

Metal–organic frameworks (MOFs) are highly porous, three-dimensional networks composed of coordinated metal clusters and organic ligand subunits. While tens of thousands of MOFs have been synthesized, the Ti(IV)-based MOF MIL-125 has garnered scientific interest due to the observed changes to its optical and photocatalytic properties upon chemical modification. For example, upon UV irradiation in the presence of an alcohol, MIL-125 undergoes a photochromic color change to a photodoped state that has been associated with the storage of charge in the form of Ti(III) sites. Another example is exemplified by the amine group functionalization of the 1,4-benzenedicarboxylate (BDC) linker of MIL-125 …

Health Implications Of Heavy Metal Contamination In Commercially Available Deodorant And Antiperspirant Products Sold In Benghazi, Libya, Maysson Yaghi, Khaled Elsherif

Al-Bahir

The extensive usage of deodorants and antiperspirants raises concerns about the potential health risks posed by heavy metal content. This study quantified the levels of five heavy metals: Aluminum, Zirconium, Lead, Cadmium, and Chromium in 22 commercial products widely used in Benghazi, Libya, and assessed the associated health risks. Samples, categorized into gel, stick, and roll-on formulations, were analyzed using iCAP TQ ICP-MS. Al and Zr showed the widest concentration ranges, reflecting their intentional use as active ingredients. Al levels ranged from trace amounts (0.032 mg/kg) up to a maximum of 99.10 mg/kg, while Zr was found exclusively in gel …

Adapting Master’S-Level Chemistry Education In The United States: Insights From Industry, Academia, And The Literature, Brian Johnson, Amanda Lindell, Nina M. Goodey

Department of Chemistry and Biochemistry Faculty Scholarship and Creative Works

As the chemical industry evolves in response to technological and global challenges, Master’s-level chemistry programs must adapt to prepare graduates for workforce success. This article explores how such programs can better integrate professional skills such as communication, collaboration, and research. Drawing on literature and stakeholder interviews from a review of the Chemistry M.S. and Pharmaceutical Biochemistry M.S. programs at Montclair State University, a Hispanic Serving Institution in New Jersey’s pharmaceutical hub, we identified four key themes: the importance of hands-on research experiences, the integration of professional skills development, the need for flexible course and credit requirements, and the challenges of …

Inductively Heated Platinum Electrodes, Jayamini Madumali Mudugamuwa Hewage

Theses and Dissertations

This dissertation presents the fabrication and application of a 150 micrometer platinum microelectrode for induction heating, with a copper coil generating the electromagnetic field and the heating process controlled using pulse width modulation technique (PWM) to regulate the duty cycle of a high-frequency signal. Electrochemical characterization, including resonance frequency determination, peak-to-peak potential optimization, and scan rate variation, is conducted using a 5 mM [Ru(NH3)6]2+/3+ solution in 0.1 M KNO3 to calibrate current variations with changing duty cycles, while the temperature increase (delta T) is estimated using the Seebeck coefficient of [Ru(NH3)6]2+/3+. The study further explores the application of induction heating …