Physical Sciences and Mathematics Commons^™

Integration Of Raman Spectroscopy And Python-Based Data Analysis For Advancing Neurobiological Research, Natalie E. Dunn

Doctoral Dissertations

The field of Raman spectroscopy continues to expand into biological applications due to its usefulness as a non-invasive technique that can be utilized qualitatively and quantitatively. However, the inherent weakness of Raman scattering leads to the need for each collected spectra to undergo a preprocessing step to remove noise, background drift, and cosmic rays. Biological research in particular needs large datasets due to the increased variability in samples. As datasets grow, the need to perform preprocessing on each individual spectra becomes daunting. Often, these steps are done by hand with the help of specialized software programs. Preprocessing can be accelerated …

Applying Density Functional Theory Simulations To Study The Charge Balancing And Structure Directing Roles Of Fluoride In Zeolite Synthesis, Tongkun Wang

Doctoral Dissertations

Zeolites represent a major cornerstone of today’s energy industry as the most-used petrochemical catalyst by weight in the world. Constituted by tetrahedra of T-atoms including Si, Al, Ge and Ti, zeolites form a huge family of nano-porous crystalline materials which also provide reliable candidates for novel, energy related applications such as efficient separations, hydrogen-purifying/storing and conversions from biomass to biofuel. However, the formation mechanism of zeolite is still not clear, as synthesis processes are complicated by requirements including structure directing agents (SDAs), hydroxide or fluoride medium, and experimental conditions like temperature. Attempts for designing new zeolite structures still fall in …

Photophysical And Photochemical Processes In Small Molecules And Materials For Solar Energy Conversion, Ethan Lambert

Honors Theses

The work covered in this thesis all falls under the theme of photophysical processes after light and matter interact. Those of primary interest are Raman scattering induced vibrations and excited state dynamics probed by transient absorption spectroscopy. Small molecules are studied with Raman spectroscopy and computational chemistry. These studies unearth the shifts in vibrational frequency as a function of charge transfer or receipt and how a quantitative assay of natural orbital populations and delocalization can offer both the nature and magnitude of this charge transfer. Further, a method is presented that builds upon previous work within the academic family tree; …

Detection Of Nitrogen Dioxide Via Graphene-Enhanced Raman Scattering, Spencer Hazeslip

Chemistry & Biochemistry Undergraduate Honors Theses

This paper presents the development of a nitrogen dioxide (NO₂) sensor that utilizes the phenomenon of graphene-enhanced Raman scattering (GERS). The sensor consists of monolayer graphene on a silicon wafer, functionalized noncovalently with Copper(II) 2,9,16,23-tetra-tert-butyl-29H,31H-phthalocyanine (CuTTPc) via the solution soaking method. A custom sensing chamber was constructed to enable Raman spectra to be collected during NO₂ exposure. The response of the sensor was found to be linear between 10 and 100 ppm NO₂, indicating that it could be used for both detection and quantification. Furthermore, the sensor was shown to be reusable after …

A Study Of Cannabigerolic Acid And Its Derivatives Via Raman Spectroscopy And Density Functional Theory, Trevor Wolfe

Honors Theses

The cannabinoids are a class of molecules endogenous to the cannabis plant. Their scientific relevance has increased in recent years due to the mercurial legal status of marijuana across the United States. Some of the most known are cannabidiol (CBD), δ9-tetrahydrocannabinol (δ9-THC), and δ8-THC due in large part to their widespread use, especially in states where marijuana and related products are legal. However, cannabigerolic acid (CBGA) is arguably the most important cannabinoid; it is enzymatically converted into other acidic cannabinoids, which subsequently undergo non-enzymatic processes (isomerization, thermal decarboxylation, oxidation, etc.) to synthesize further cannabinoids. Although there is a wealth of …

Hierarchical Modelling Of Raman Spectroscopic Data Demonstrates The Potential For Manufacturer And Caliber Differentiation Of Smokeless Powders, Nathan Russell Bartlett

Legacy Theses & Dissertations (2009 - 2024)

With the rise of gun-based crime and the advent of lead-free ammunition reducing the effectiveness of previously used methods, the analysis of smokeless powders to better understand organic gunshot residues is now more important than ever. One method that has shown potential is Raman spectroscopy, a relatively quick, nondestructive, and non-contact analysis method. To investigate whether Raman spectroscopy could be used to characterize individual powders, samples of smokeless powders from three manufacturers, Remington, Federal, and Winchester, each with two 9mm caliber and two .38 caliber ammo types, were dissolved, and their Raman spectra were collected. A hierarchical modelling system was …

Discrimination Between Human And Non-Human Blood Using Raman Spectroscopy And A Self-Reference Algorithm For Forensic Purposes : Method Expansion And Validation, Harrison Dickler

Legacy Theses & Dissertations (2009 - 2024)

Determining whether the origin of a bloodstain is human or non-human is an important capability of a forensic investigation. In their pioneering work, Bian et al. (Journal of biomedical optics, 2017) introduced a self-reference peak algorithm for the analysis of bloodstain Raman spectra and demonstrated a great potential of this approach for differentiating human and nonhuman blood. However, this work only used three non-human species in the creation of their model. This study investigates the capability of a self-referencing peak algorithm to discriminate between human and 18 non-human species based on the Raman spectra of blood samples. The intensity ratios …

Analysis Of Forensically Relevant Evidence Using Electrochemistry, Spectroscopy, And Mass Spectrometry Tools, Colby Edward Ott

Graduate Theses, Dissertations, and Problem Reports

Forensic science relies on the use of multiple techniques in the assessment of evidence to increase the accuracy and reliability of the results. However, with the rapidly changing drug landscape due to the introduction of novel psychoactive substances, many traditional screening methods are no longer sensitive or selective enough for use. Additionally, many screening methods such as chemical color tests are prone to false positive and negative results and are subjective. Therefore, the goal of this dissertation was to develop a novel analytical scheme that can provide a more efficient, rapid, and sensitive method that will facilitate adoption in the …

Raman Spectroscopy For Forensic Identification Of Body Fluid Traces: Method Validation For Potential False Negatives Caused By Blood-Affecting Diseases, Niara Nichols

Chemistry

Two critical issues in forensic science are identifying body fluid traces found at crime scenes and preserving them for DNA analysis. However, the majority of current biochemical tests for body fluid identification, which are applicable at the crime scene, are presumptive and destructive to the sample. Raman Spectroscopy provides a suitable alternative to current methods as a nondestructive, confirmatory, and potentially in field method. Our laboratory has developed a chemometric model for the identification of five main body fluids using Raman spectroscopy. This model was developed using samples obtained from healthy donors. Thus, it is of most importance for the …

Structural Tuning And Spectroscopic Characterizations Of Polysulfide As Battery Materials, Daiqiang Liu

Electronic Thesis and Dissertation Repository

Polysulfide materials have drawn extensive attention for next-generation battery development since the current lithium-ion battery has almost reached its limit regarding energy density and safety issues. Many phosphorus and sodium sulfide materials have been used in different battery types, such as solid-state and sodium-sulfur batteries. However, there are still issues that prevent these techniques from applications. In recent years, there has been increasing attention on investigations of the structural and phase transformations of electrode and electrolyte materials under high pressure. Many studies have shown that external pressure can affect structural properties and influence electrical properties. In this study, three battery-related …

Visualization And Quantification Of The Laser-Induced Art Of Tio2 By Photoexcitation Of Adsorbed Dyes, Daniela (Labadini) Graf Stillfried Barreto

Graduate Masters Theses

Dye-pretreated anatase TiO2 films, commonly used as photoanodes in dye sensitized solar cells (DSSC), were utilized as a model system to investigate the laser-induced anatase to rutile phase transformation (ART), using N719 dye, N749 dye, D149 dye, and MC540 dye as photo-sensitizers. The visible lasers (532 and 785 nm) used for Raman spectroscopy were able to transform pure anatase into rutile at the laser spot when excitation of the dye sensitizer caused an electron injection from the excited state of the dye molecule into the conduction band of the TiO2. The three dyes with carboxylic acid anchor groups (N719, N749 …

Mechanism Of Action Of Dihydropteridine Reductase, Gabriela Arias De La Rosa

Dissertations, Theses, and Capstone Projects

Human dihydropteridine reductase is an enzyme that transfers a hydride from NADH to reduce quinonoid 7,8-dihydropterin (qBH₂) to 5,6,7,8-tetrahydropterin (BH₄), which is a cofactor important in the production of neurotransmitters.DHPR deficiency causes a drastic form of the neurological genetic disease phenylketonuria (PKU) that does not benefit from a phenylalanine-free diet.From site-directed mutagenesis studies, mostly on Rat DHPR, we know that certain residues are important for cofactor binding, substrate binding, and hydride transfer; however, there are still some questions about how DHPR works, particularly, because there is not a crystal structure of the tertiary complex: What is …

The Detection And Identification Of Blood On Interfering Substrates Using Raman Spectroscopy And Hamand For Forensic Purposes, Jalissa M. Thomas

Legacy Theses & Dissertations (2009 - 2024)

Body fluids, such as blood and semen, can provide invaluable information to a criminal investigation. As such, it is imperative that body fluid evidence is properly detected and identified. Our laboratory has developed a methodology to universally detect and identify body fluids using Raman spectroscopy and chemometrics. This methodology was developed under ideal conditions, which are rare in the field. Body fluid evidence can be found on substrates that produce a large Raman signal that can hinder detection of body fluid traces, which produce a weak signal. This project proposes the use of a statistical program called HAMAND (Hypothetical Addition …

Utilizing Raman Spectroscopy To Determine The Time Since Deposition Of Heated Bloodstains, Alexis Pearl Barber

Legacy Theses & Dissertations (2009 - 2024)

The development of novel forensic methods is a rapidly growing area within analytical chemistry. Analytical chemistry is well suited for forensic analyses as a plethora of information can be ascertained from utilizing a wide variety of techniques. At the scene of violent crimes, bloodstain evidence is one of the most frequently found and valuable types of evidence. This is because blood is a complex biological fluid which can provide crucial information during a forensic investigation including DNA evidence. The most informative form of analysis is DNA profiling, which potentially allows for the identification of an individual. However, there is more …

Analysis Of Titanium Dioxide Nanoparticles In Foods Using Raman Spectroscopic Techniques, Janamkumar Pandya

Doctoral Dissertations

Titanium dioxide (TiO2) and its nanoparticles (NPs) are widely used in various applications. Recently, the presence of TiO2 NPs in food and consumer products raised safety concerns to human health and the environment. The goal of this project is to explore the capability of Raman Spectroscopy in the analysis of TiO2-NPs and apply this technique for the analysis of TiO2-NPs in food and environmental samples. Two approaches, i.e. the ligand-based and the mapping-based, were evaluated. The ligand-based approach utilized the surface enhanced Raman scattering (SERS) property of the TiO2 NPs as a substrate to enhance the signal of a surface …

Resolution Of Portable Raman Spectrometers And Its Effect On The Analysis Of Biological Specimens, Jalissa Thomas

Chemistry

Body fluid traces are a common and a major form of evidence that can be found at a crime scene, as it is a good source of DNA. As such, it is vital that body fluid evidence is properly detected and identified. Issues with the current methods of identifying body fluids and the large backlog of evidence in most forensic labs call for more accurate on-scene (in situ) body fluid identification. Past research has demonstrated that Raman spectroscopy is an advantageous tool for accurately and quickly identifying body fluids, namely in the laboratory. Portable Raman instruments have been …

Spectroscopic And Computational Studies Of The Agricultural Active Ingredient Dicamba, James Johnson

Honors Theses

3,6-dichloro-2-methoxy benzoic acid, more commonly known as Dicamba, is the active ingredient in an array of pesticides used on farmlands across the globe. Dicamba’s mode of action works by mimicking the plant hormone auxin, which is synonymous to growth hormones in mammals. The mimicking of auxin results in excessive elongation and growing, which is eventually fatal for plants when the rate of growth can no longer be sustained. Dicamba has risen in prominence in recent years due to drift damage as a result of Dicamba’s high volatility. Having the ability to identify Dicamba is crucial for the agricultural industry. The …

Utilizing Raman Spectroscopy And Chemometrics For Novel Medical Diagnostic Purposes, Nicole M. Ralbovsky

Legacy Theses & Dissertations (2009 - 2024)

Many problems exist within the myriad of currently employed diagnostic techniques. Further, an incredibly wide variety of procedures are used to identify an even greater number of diseases which exist in the world. There is a definite unmet clinical need to improve the diagnostic capabilities of these methods, including improving test sensitivity and specificity, objectivity and definitiveness, and reducing cost and how invasive a test is, with an interest in replacing multiple diagnostic methods with one powerful tool. That is, the development of a singular technique which can accurately and objectively diagnose a wide variety of diseases in a cost-effective …

Optimal Excitation Wavelength For Raman Spectroscopic Analysis Of Organic Gunshot Residue Evidence, Ashley Hull

Legacy Theses & Dissertations (2009 - 2024)

Gunshot residue (GSR) is a type of trace evidence that can often be recovered at violent crime scenes. There are two major types of GSR, organic gunshot residue (OGSR), and inorganic gunshot residue (IGSR). Traditional forensic analysis of GSR focuses on IGSR, although with the movement towards lead-free, or non-toxic ammunition, IGSR analysis has become less informative, as lead is a major component of IGSR analysis. Because of this, OGSR has been investigated to supplement the standard IGSR analysis methods. Previous work has shown Raman spectroscopy to be effective at identifying OGSR as well as a minimally destructive and specific …

Identification And Analysis Of Body Fluid Traces For Forensic Purposes Using Vibrational Spectroscopy And Chemometrics, Ewelina M. Mistek-Morabito

Legacy Theses & Dissertations (2009 - 2024)

Recent years have seen a large expansion in the forensic field due to the introduction of novel analytical techniques. Body fluids are an extremely important type of evidence at crime scenes and the main source of DNA. Most current methods for the identification and examination of body fluid traces require chemical treatment and are therefore destructive to the sample. Thus, new methods that are nondestructive and provide rapid results with statistical confidence are desirable. Such methods could eliminate noninformative traces and allow investigators to focus on more valuable pieces of evidence. The ultimate goal of this research is to develop …

Potential For On-Site, Prosecutorial Evidence From Drug Residues Collected On Plasmonic Paper: A Pilot Study For Sers-Psi-Ms, Daniel S. Burr

Theses and Dissertations

Given the potential impact of improvements to on-site drug testing, as well as recent, successful displays of paper spray ionization mass spectrometry (PSI-MS) in this regard, this thesis pilots the implementation of Raman spectroscopy as a compliment to MS for field-based confirmatory drug testing. Surface enhanced Raman scattering (SERS) is utilized for applications to trace detection. Two-tiered analysis of individual drug samples is enabled using triangularly-cut plasmonic papers, from which both SERS and PS-MS analysis may be performed. Several drug compounds, representative of traditional and emerging drug types, are examined by these techniques, both separately and as a fully integrated, …

An In-Situ Study Of The Aqueous Speciation Of Uranium (Vi) Under Hydrothermal Conditions, Diwash Dhakal

MSU Graduate Theses

Rigorous study of the speciation distribution of uranyl-chloride bearing solutions under hydrothermal conditions is important to understand the transport mechanism of uranium underground, which is of uttermost interest to parties studying the geological uranium deposits and those studying the possibilities of geological repositories for spent nuclear waste. I report an in-situ Raman spectroscopic study of the speciation distribution of aqueous uranyl-chloride complexes upto 500°C conducted using a HDAC as the high PT spectroscopic cell. The samples studied contained the species UO₂²⁺, UO₂Cl⁺, UO₂Cl₂⁰ and UO₂Cl₃^{- …}

Raman Spectroscopic Examination Of Bloodstains For Forensic Purposes : Background And Race Determination, Ewelina M. Mistek

Legacy Theses & Dissertations (2009 - 2024)

Chapter 1 of this thesis critically overviews recent developments in forensic trace evidence analysis since 2016. It covers improvements to existing techniques as well as new methods for the analysis of fibers, hair, paint, glass, gunshot residue (GSR), and explosives.

Neurological Disease Detection Using Surface Enhanced Spatially Offset Raman Spectroscopy (Sesors), Taylor D. Payne

Chancellor’s Honors Program Projects

No abstract provided.

Sers For Protein Detection At A Single Molecule Level For Developing A New Medical Diagnostics Platform, Lamyaa Almehmadi

Legacy Theses & Dissertations (2009 - 2024)

A two-step process of protein detection at a single molecule level using Surface Enhanced Raman Spectroscopy (SERS) was developed as a new platform for medical diagnostics in this proof-of-concept study. First, a protein molecule was bound to a linker in the bulk solution and then this adduct was chemically reacted with the SERS substrate. Traut’s Reagent (TR) was used to thiolate Bovine serum albumin (BSA) in solution followed by chemical cross linking to a gold surface through a sulfhydryl group. A Glycine-TR adduct was used as a control sample to identify the protein contribution to the SER spectra. Gold SERS …

Characterizing Body Fluids With Raman Spectroscopy : Towards Real World Application, Marisia Ann Fikiet

Legacy Theses & Dissertations (2009 - 2024)

This project continues the research on a new method of body fluid identification and furthers its field capabilities. This method of identification uses Raman spectroscopy and advanced chemometrics to distinguish between body fluids. It is an improvement on current methods because it is confirmatory, non-destructive, and has simple sample preparation. The first objective of this research is to create a model for differentiating body fluids for a new desktop instrument. It was determined that due to resolution differences from a research grade instrument, a new model needed to be made for this the desktop instrument. This model will be able …

Probing Trapped Extracellular Vesicles By Surface-Enhanced Raman Spectroscopy, Lauren Kaufman

Electronic Thesis and Dissertation Repository

Extracellular vesicles (EVs) are released by nearly all cell types within the human body and have been found to play important biological roles including cell-to-cell communication, apoptosis and tissue repair. Lacking cellular machinery, these nano-sized vesicles carry functional proteins and nucleic acids from their parent cells, providing insight into biomarkers present in healthy, cancerous and diseased cells. EVs may be isolated from biofluids such as from blood or urine. Their detection and characterization holds extreme potential in developing less invasive disease detection and treatment methods.

In this work, we propose use of lithographic techniques to fabricate platforms to allow for …

The Detection Of Cocaine In Oral Fluid Using Ultraviolet Resonance Raman Spectroscopy, Yasmine Ahmed

Legacy Theses & Dissertations (2009 - 2024)

Drug abuse has become a worldwide epidemic and is correlated to various serious health problems as well as increased rates of crime; thus, detecting and quantifying cocaine in oral fluid is of significant importance for practical forensics. To date, mainly destructive methods or biochemical tests have been used, while spectroscopic methods were only applied to pretreated samples. In this study, the possibility of using Raman spectroscopy to detect cocaine in oral fluid without pretreatment of samples was investigated. It was found that normal Raman spectroscopy at an excitation wavelength of 407 nm produced no cocaine signal while use of Raman …

Differentiation Of Potential False Positives From Human Saliva Using Raman Spectroscopy For Forensic Purposes, Selina Casadei

Legacy Theses & Dissertations (2009 - 2024)

Traces of body fluids can be found at a crime scene. Being able to identify and differentiate the body fluids while preserving DNA is fundamentally important for forensic applications. Saliva is an important body fluid that can be found on bite marks, cigarette butts, and more, being an excellent source for DNA extraction. Current tests for saliva and other body fluids are destructive and body fluid specific, and are prone to false positives. Our laboratory has developed a universal method for identification of all main body fluids; saliva, semen, sweat, peripheral blood, and vaginal fluid, using Raman spectroscopy combined with …

The Advanced Spectroscopic Analysis Of Organic Gunshot Residue And Explosives, Jennifer M. Leonard

Dissertations, Theses, and Capstone Projects

With the prevalence of shooting cases and terrorist attacks/or threats that plague the current state of the criminal justice system, it is of paramount importance to be able to detect, identify and interpret the presence of gunshot residue or explosives material. This concern is seen in law enforcement agencies and the media throughout the United States and abroad.

Currently, the typical method of analyzing gunshot residue in most crime laboratories serves to identify the inorganic constituents of the primer residue, namely lead, barium and antimony. However, it is possible that the organic matter from the propellant could provide different information …