Department of Chemistry and Physical Sciences
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Last Updated: 2021-10-07
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14
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1. Diagnosis of Agglomeration and Crystallinity of Active Pharmaceutical Ingredients in Over the Counter Headache Medication by Electrospray Laser Desorption Ionization Mass Spectrometry Imaging
- Title Tesim:
- Diagnosis of Agglomeration and Crystallinity of Active Pharmaceutical Ingredients in Over the Counter Headache Medication by Electrospray Laser Desorption Ionization Mass Spectrometry Imaging
- Creator:
- Khan, Salah, McVey, Patrick, Taulbee-Cotton, Brynne, Webster, G, Van Meter, Mariann, Hubbard, Nathan, Dimmitt, Nathan, and Green, Adam
- Related Url Tesim:
- Available from the publisher: https://www.mdpi.com/1420-3049/26/3/610 and Available from PubMed: https://pubmed.ncbi.nlm.nih.gov/33503894/
- Description:
- Agglomeration of active pharmaceutical ingredients (API) in tablets can lead to decreased bioavailability in some enabling formulations. In a previous study, we determined that crystalline APIs can be detected as agglomeration in tablets formulated with amorphous acetaminophen tablets. Multiple method advancements are presented to better resolve agglomeration caused by crystallinity in standard tablets. In this study, we also evaluate three "budget" over-the-counter headache medications (subsequently labeled as brands A, B, and C) for agglomeration of the three APIs in the formulation: Acetaminophen, aspirin, and caffeine. Electrospray laser desorption ionization mass spectrometry imaging (ELDI-MSI) was used to diagnose agglomeration in the tablets by creating molecular images and observing the spatial distributions of the APIs. Brand A had virtually no agglomeration or clustering of the active ingredients. Brand B had extensive clustering of aspirin and caffeine, but acetaminophen was observed in near equal abundance across the tablet. Brand C also had extensive clustering of aspirin and caffeine, and minor clustering of acetaminophen. These results show that agglomeration with active ingredients in over-the-counter tablets can be simultaneously detected using ELDI-MS imaging.
- Rights statement:
- http://rightsstatements.org/vocab/InC/1.0/
- License Tesim:
- https://creativecommons.org/licenses/by/4.0/
- Language:
- English
- Publisher:
- MDPI
- Identifier:
- PMID: 33503894 and DOI: 10.3390/molecules26030610
- Type:
- Article
- Keyword:
- imaging, mass spectrometry, agglomeration, crystallinity, pharmaceuticals, MSI, and ELDI
- Date Created:
- 2021
2. Evolutionary Loss of a Signalling Colour is Linked to Increased Response to Conspecific Chemicals
- Title Tesim:
- Evolutionary Loss of a Signalling Colour is Linked to Increased Response to Conspecific Chemicals
- Creator:
- Pruett, J, Vital-Garcia, C, Zuniga-Vega, J, Hews, D, Romero-Diaz, C, Ossip-Drahos, Alison, Campos, S, and Martins, E
- Related Url Tesim:
- Available via Pubmed: https://pubmed.ncbi.nlm.nih.gov/33784866/, Available from the publisher website: https://royalsocietypublishing.org/doi/full/10.1098/rspb.2021.0256, and Available for request via the library catalog: https://marianunivindianapolis.on.worldcat.org/v2/oclc/8981333323
- Description:
- Behavioural responses to communicative signals combine input from multiple sensory modalities and signal compensation theory predicts that evolutionary shifts in one sensory modality could impact the response to signals in other sensory modalities. Here, we conducted two types of field experiments with 11 species spread across the lizard genus Sceloporus to test the hypothesis that the loss of visual signal elements affects behavioural responses to a chemical signal (conspecific scents) or to a predominantly visual signal (a conspecific lizard), both of which are used in intraspecific communication. We found that three species that have independently lost a visual signal trait, a colourful belly patch, responded to conspecific scents with increased chemosensory behaviour compared to a chemical control, while species with the belly patch did not. However, most species, with and without the belly patch, responded to live conspecifics with increased visual displays of similar magnitude. While aggressive responses to visual stimuli are taxonomically widespread in Sceloporus, our results suggest that increased chemosensory response behaviour is linked to colour patch loss. Thus, interactions across sensory modalities could constrain the evolution of complex signalling phenotypes, thereby influencing signal diversity.
- Rights statement:
- http://rightsstatements.org/vocab/InC/1.0/
- Language:
- English
- Publisher:
- Royal Society
- Identifier:
- PMID: 33784866 and DOI: https://doi.org/10.1098/rspb.2021.0256
- Type:
- Article
- Keyword:
- communicative signals, sensory modality, Sceloporus , and chemosensory behaviour
- Date Created:
- 2021
3. Fashion or function? Relaxed selection and stasis are key features of the evolution of stripes, bands and collars in Sceloporus lizards (Squamata: Phrynosomatidae)
- Title Tesim:
- Fashion or function? Relaxed selection and stasis are key features of the evolution of stripes, bands and collars in Sceloporus lizards (Squamata: Phrynosomatidae)
- Creator:
- Cavagnaro, J., Ossip-Drahos, Alison G., and Martins, E.
- Related Url Tesim:
- Available from the publisher: https://academic.oup.com/biolinnean/article-abstract/139/3/214/7197473?redirectedFrom=fulltext and Available from the library catalog: https://marianunivindianapolis.on.worldcat.org/oclc/9904550034
- Description:
- Dorsal markings are common, and can function in predator evasion, as sexual signals, or be the remnants of developmental or physiological processes. We used phylogenetic comparative analyses to test whether black dorsal markings (stripes, bands or collars) on Sceloporus lizards reflect responses to different selective pressures over evolutionary time, or whether these markings have been linked in an integrated phenotype. We found that longitudinal striping evolved in small-bodied, terrestrial and egg-laying species, consistent with an antipredator function, especially when sexual selection was weak. Transverse bands evolved more slowly, and primarily in arboreal species, where they may enhance crypsis. Evolutionary shifts in collars were strongly linked to sexual size dimorphism, suggesting a function as sexual signals, and were tightly linked to parity mode. In two viviparous lineages, collars have been retained without loss for more than 12 Myr. Future studies are needed to determine whether this stasis is due to hormone transfer between females and their offspring or to other underlying physiological mechanisms. Our findings emphasize relaxed selection and stasis as important forces shaping the evolution of animal colours and signals.
- Rights statement:
- http://rightsstatements.org/vocab/InC/1.0/
- Language:
- English
- Publisher:
- Oxford University Press on behalf of The Linnean Society of London
- Identifier:
- Doi: https://doi.org/10.1093/biolinnean/blad051
- Type:
- Article
- Keyword:
- antipredator, crypsis, dorsal pattern, and viviparity
- Date Created:
- 2023
4. High-Symmetry Carbon Cages: Structures and Energetics
- Title Tesim:
- High-Symmetry Carbon Cages: Structures and Energetics
- Creator:
- Macrae, Roderick and Vates, Jeremy
- Related Url Tesim:
- http://acselb-529643017.us-west-2.elb.amazonaws.com/chem/246nm/program/divisionindex.php?nl=1&act=presentations&val=Physical+Chemistry+Poster+Session&ses=Physical+Chemistry+Poster+Session&prog=191044
- Rights statement:
- http://rightsstatements.org/vocab/InC/1.0/
- Language:
- English
- Keyword:
- icosahedral fullerenes, carbon Goldberg polyhedra, graphene
- Date Created:
- 9/11/2013
5. Information out of the blue: phenotypic correlates of abdominal color patches in Sceloporus lizards
- Title Tesim:
- Information out of the blue: phenotypic correlates of abdominal color patches in Sceloporus lizards
- Creator:
- Campos, S, Hews, D, Price, S, Vital-Garcia, C, Ossip-Drahos, Alison, Martins, E, Rivera, J, Romero-Diaz, C, Pruett, J, Seddon, R, and Zuniga-Vega, J
- Related Url Tesim:
- Available from the publisher: https://www.sciencedirect.com/science/article/abs/pii/S0944200621000696#!
- Description:
- Colorful ornaments are important visual signals for animal communication that can provide critical information about the quality of the signaler. In this study, we focused on different color characteristics of the abdominal patches of males of six lizard species from the genus Sceloporus. We addressed three main objectives. First, we examined if size, brightness, saturation, and conspicuousness of these ornaments are indicative of body size, condition, immune function, or levels of testosterone and corticosterone. Second, we evaluated if the distinct components of these abdominal patches (blue or green patches and black stripes) transmit similar information about the signaler, which would support the redundant signal hypothesis, or if these components are related to different phenotypic traits, which would support the multiple message hypothesis. Third, we compared the phenotypic correlates of these ornaments among our six species to understand the degree of conservatism in the signaling patterns or to find species-specific signals. Using data collected from males in natural conditions and a multi-model inference framework, we found that in most species the area of the patches and the brightness of the blue component are positively related to body size. Thus, these color characteristics are presumably indicative of the physical strength and competitive ability of males and these shared signals were likely inherited from a common ancestor. In half of the species, males in good body condition also exhibit relatively larger blue and black areas, suggesting that the expression of these ornaments is condition-dependent. Abdominal patches also provide information about immunocompetence of the males as indicated by different correlations between certain color characteristics and ectoparasite load, counts of heterophils, and the heterophil:lymphocyte ratio. Our findings reveal that area and brightness of the abdominal patches signal the size and body condition of males, whereas blue saturation and conspicuousness with respect to the surrounding substrate are indicative of immune condition, thus supporting the multiple message hypothesis. However, some of these correlations were not shared by all species and, hence, point to intriguing species-specific signals.
- Rights statement:
- http://rightsstatements.org/vocab/InC/1.0/
- Language:
- English
- Publisher:
- Elsevier
- Identifier:
- DOI: https://doi.org/10.1016/j.zool.2021.125961
- Type:
- Article
- Keyword:
- steroid hormones, immune function, visual communication, Phrynosomatidae, and Colorful ornaments
- Date Created:
- 2021
6. Mixed-valence realizations of quantum dot cellular automata
- Title Tesim:
- Mixed-valence realizations of quantum dot cellular automata
- Creator:
- Macrae, Roderick M.
- Related Url Tesim:
- Available from the publisher: https://www.sciencedirect.com/science/article/abs/pii/S0022369723000938 and Availalbe from the library catalog: https://marianunivindianapolis.on.worldcat.org/oclc/9795628967
- Description:
- This article reviews recent progress in the design and theoretical investigation of molecular implementations of quantum-dot cellular automata (QCA) for field-coupled nanocomputing applications. QCA is a classical computing paradigm based on Coulombic quantum interactions between nanoscale subunits consisting of two or more quantum dots. Shrinking these dots to the molecular scale maximizes device density and permits operation at ambient temperatures. The essential feature of molecular QCA systems is the presence of two or more coupled redox centers separated by spacers. In this work candidate systems ranging from simple organic molecules to self-assembled multi-center mixed-valence organometallic complexes are surveyed, and some of the challenges remaining to be faced both in theoretical understanding and practical implementation are discussed. Note: Dedicated to Professor Kosmas Prassides on the occasion of his 65th birthday in recognition of his achievements in the theory of mixed valence compounds.
- Rights statement:
- http://rightsstatements.org/vocab/InC/1.0/
- Language:
- English
- Publisher:
- Elsevier
- Identifier:
- Doi: https://doi.org/10.1016/j.jpcs.2023.111303
- Type:
- Article
- Keyword:
- quantum-dot cellular automata (QCA), field-coupled nanocomputing, Coulombic quantum interactions, and coupled redox centers
- Date Created:
- 2023
7. New Results for the Formation of a Muoniated Radical in the Mu+Br-2 System: a van der Waals Complex or Evidence for Vibrational Bonding in Br-Mu-Br?
- Title Tesim:
- New Results for the Formation of a Muoniated Radical in the Mu+Br-2 System: a van der Waals Complex or Evidence for Vibrational Bonding in Br-Mu-Br?
- Creator:
- Fleming, Donald, McKenzie, Iain, Cottrell, Stephen, and Macrae, Roderick
- Related Url Tesim:
- http://pubs.rsc.org/en/content/articlelanding/2012/cp/c2cp41366c#!divAbstract
- Rights statement:
- http://rightsstatements.org/vocab/InC/1.0/
- Language:
- English
- Identifier:
- 10.1039/c2cp41366c
- Keyword:
- HYPERFINE COUPLING-CONSTANTS, POTENTIAL-ENERGY SURFACE, CONSISTENT BASIS-SETS, ELECTRON-SPIN-RESONANCE, QUANTUM REACTIVE SCATTERING, QUADRATIC CONFIGURATION-INTERACTION, GAS-PHASE, THERMAL RATE CONSTANTS, NEGATIVE-ION PHOTODETACHMENT, and TRANSITION-STATE
- Date Created:
- 1/1/2012
8. Non-Enzymatic Cyclization of Creatine Ethyl Ester to Creatinine
- Title Tesim:
- Non-Enzymatic Cyclization of Creatine Ethyl Ester to Creatinine
- Creator:
- Lecher, Carl S. and Giese, Matthew
- Related Url Tesim:
- http://www.sciencedirect.com/science/article/pii/S0006291X09015241
- Rights statement:
- http://rightsstatements.org/vocab/InC/1.0/
- Language:
- English
- Identifier:
- 10.1016/j.bbrc.2009.07.151
- Keyword:
- Nutritional supplement, Creatine, In vivo, Creatinine, Cyclization, and Creatine ethyl ester
- Date Created:
- 10/16/2009
9. Population differences in multimodal lizard communication are not well explained by habitat or history
- Title Tesim:
- Population differences in multimodal lizard communication are not well explained by habitat or history
- Creator:
- Romero-Diaz, C., Wetherell, B., Ury, D., Reuter, M., Pruett, J., Martins, E., and Ossip-Drahos, Alison G.
- Related Url Tesim:
- Available from the publisher: https://onlinelibrary.wiley.com/doi/full/10.1111/eth.13402 and Available from the library catalog: https://marianunivindianapolis.on.worldcat.org/oclc/9993128283
- Description:
- Animals evolve in complex selective regimes, where a suite of different factors can shape signal use. We might predict that more closely related species will exhibit more similar behavior than those more distantly related; however, sometimes signals are shaped more profoundly by the environment or other forces. Lizards in the genus Sceloporus communicate with conspecifics with multimodal signals that combine species-typical push-up and headbob displays and chemical signals in the form of femoral gland secretions. Here, we examine behavioral activity and signal use across three closely related populations of the Sceloporus undulatus species complex from diverse habitats across the United States, to test the relative roles of habitat and phylogeography in shaping communicative behavior. We filmed undisturbed levels of activity for free-ranging males of S. consobrinus, syn. S. u. erythrocheilus, in Colorado, S. undulatus hyacinthinus in Indiana and S. u. undulatus in Georgia, and scored frequency and rates of behavior important for communication. We found that populations differed in their use of communicative signals in a way that deviates from expectations based solely on phylogeographic proximity or habitat, suggesting that plasticity or adaptation to conditions that vary among populations may be especially important. Specifically, canonical discriminant analyses found the largest differences in movement patterns. Sceloporus u. hyacinthinus was the most behaviorally different out of the three: males in this population had lower movement rates and particularly low levels of chemosensory behavior while male S. consobrinus and S. u. undulatus showed similar rates of chemosensory acts and headbob/push-up displays. Phenotypic and environmental variation among closely related populations, in combination with phylogeographic knowledge can help us untangle the processes responsible for the origin and maintenance of organismal diversity in communicative behavior.
- Rights statement:
- http://rightsstatements.org/vocab/InC/1.0/
- Language:
- English
- Publisher:
- John Wiley & Sons, Inc.
- Identifier:
- Doi: 10.1111/eth.13402
- Type:
- Article
- Keyword:
- behavioral plasticity, chemosensory behavior, habitat-dependent selection, push-up displays, Sceloporus lizard, and signal
- Date Created:
- 2023
10. Puzzles in Bonding and Spectroscopy: the Case of Dicarbon
- Title Tesim:
- Puzzles in Bonding and Spectroscopy: the Case of Dicarbon
- Creator:
- Macrae, Roderick
- Related Url Tesim:
- http://www.ingentaconnect.com/contentone/stl/sciprg/2016/00000099/00000001/art00001
- Rights statement:
- http://rightsstatements.org/vocab/InC/1.0/
- Language:
- English
- Identifier:
- 10.3184/003685016X14509452393033
- Keyword:
- POTENTIAL-ENERGY CURVES,, DIATOMIC-MOLECULES, OXY-ACETYLENE FLAME, SPECTRAL SIMULATION, MANY-ELECTRON SYSTEMS, C2 MOLECULE, TRANSITION-PROBABILITIES, BAND SYSTEM, IMPROVED QUANTUM-THEORY, and CONFIGURATION-INTERACTION
- Date Created:
- 3/1/2016