Structural investigations with high pressure techniques and multicomponent systems

This thesis illustrates the use of high pressure crystallography techniques for the discovery and investigation of solid-state forms and probes the relationship between molecular structure and compression of both single and multicomponent systems. As well as investigating a data-driven approach to directing experimental co-crystallisation attempts.;Single crystal X-ray diffraction techniques are a highlight in all areas of this study, as well as computational approaches which were used in the evaluation of the interactions of small molecule systems. Data-mining of the Cambridge Structural Database made the comparison of the compression studies richer.;The pharmaceutical co-crystal, indomethacin and saccharin was analysed with respect to increasing pressure. The system is an example of a homomolecular synthon co-crystal allowing investigation of the component dimers free of strong interaction with surrounding molecules. The ambient pressure structure remains stable but investigation showed that the saccharin dimer sits in a pocket made by indomethacin allowing the dimer to lie further apart than in the pure compound.;To follow, a structural compression study of the single component saccharin using synchrotron radiation lead to the structural characterisation of the first new polymorph of saccharin. The hydrogen bonding pattern of the new phase remains consistent however Pixel calculations revealed that the biggest difference in packing arises due to the reduction of an interlayer distance.;To further explore multicomponent systems, two stoichiometric ratios of benzoic acid and isonicotinamide (2:1 & 1:1) were investigated. The rate of compression in these systems are almost identical despite the different molecular packing in each of the stoichiometric ratios. Through the investigation of materials in these initial chapters, the rate of compression in particular supramolecular synthons, e.g. amide-dimers, is demonstrated to be consistent despite the difference in the molecular make-up of the materials under study and their packing arrangements.;Lastly, a data-driven approach was applied in directing the discovery of a new solid-state entity. Following previous failed attempts, machine learning was employed to direct experimental co-crystallisations which led to a new co-crystal of Artemisinin and 1-Napthol. Pixel calculations revealed that the largest contribution to crystal stabilisation comes from dispersion energy and enabled the identification of dominant intermolecular interactions in the crystal structures.This thesis illustrates the use of high pressure crystallography techniques for the discovery and investigation of solid-state forms and probes the relationship between molecular structure and compression of both single and multicomponent systems. As well as investigating a data-driven approach to directing experimental co-crystallisation attempts.;Single crystal X-ray diffraction techniques are a highlight in all areas of this study, as well as computational approaches which were used in the evaluation of the interactions of small molecule systems. Data-mining of the Cambridge Structural Database made the comparison of the compression studies richer.;The pharmaceutical co-crystal, indomethacin and saccharin was analysed with respect to increasing pressure. The system is an example of a homomolecular synthon co-crystal allowing investigation of the component dimers free of strong interaction with surrounding molecules. The ambient pressure structure remains stable but investigation showed that the saccharin dimer sits in a pocket made by indomethacin allowing the dimer to lie further apart than in the pure compound.;To follow, a structural compression study of the single component saccharin using synchrotron radiation lead to the structural characterisation of the first new polymorph of saccharin. The hydrogen bonding pattern of the new phase remains consistent however Pixel calculations revealed that the biggest difference in packing arises due to the reduction of an interlayer distance.;To further explore multicomponent systems, two stoichiometric ratios of benzoic acid and isonicotinamide (2:1 & 1:1) were investigated. The rate of compression in these systems are almost identical despite the different molecular packing in each of the stoichiometric ratios. Through the investigation of materials in these initial chapters, the rate of compression in particular supramolecular synthons, e.g. amide-dimers, is demonstrated to be consistent despite the difference in the molecular make-up of the materials under study and their packing arrangements.;Lastly, a data-driven approach was applied in directing the discovery of a new solid-state entity. Following previous failed attempts, machine learning was employed to direct experimental co-crystallisations which led to a new co-crystal of Artemisinin and 1-Napthol. Pixel calculations revealed that the largest contribution to crystal stabilisation comes from dispersion energy and enabled the identification of dominant intermolecular interactions in the crystal structures

The Health Impact of Dietary Choices on Ni-Vanuatu

This study sought to determine the link between market integration based dietary choices and health among residents of Vanuatu. Surveys were collected among a cross section of the populations found on multiple islands among the archipelago. The participants came from distinct communities with various levels of development. They recalled the food they ate within a 24-hour period, which the surveyors recorded along with some photos that will be used to assess average servings. These surveys informed a list of commonly consumed foods which was enriched with nutritional minutiae collected from the USDA FoodData central database. A paper published in August of 2021 included a statistical analysis to quantify life-span impact of dietary choices (Stylianou et. al). The food from Vanuatu was then applied to the formula from Stylianou et. al. The results of this analysis confirmed our original hypothesis, that locally grown, traditional foods are beneficial, while imported, Western food is harmful to overall health. We have yet to analyze the overall health impact of differing levels of market integration however. This step will involve the analysis of different island populations within the archipelago. Higher access to ultra-processed foods is linked to all-cause mortality for much of the world’s adult population. To present this decline in health within a population as it is integrated into the market economy is our task.https://orb.binghamton.edu/research_days_posters_2022/1029/thumbnail.jp

Feasibility, acceptability and potential effectiveness of dignity therapy for family carers of people with motor neurone disease

BACKGROUND: Dignity therapy is a brief psychotherapy that has been shown to enhance the end of life experience. Dignity therapy often involves family carers to support patients weakened by illness and family carers are also the usual recipients of the legacy documents created. No research to date has examined the impact of dignity therapy on family carers at the time of the intervention. This study examined the effects of dignity therapy on family carers of people with motor neurone disease (MND). METHODS: This is a cross-sectional study utilizing a one-group pre-test post-test design with 18 family carers of people diagnosed with MND. Outcomes measured caregiver burden, anxiety, depression, and hopefulness. Acceptability was measured with a questionnaire. Feasibility was assessed by examining family carers’ involvement in the therapy sessions, time taken to conduct sessions, and any special accommodations or deviations from the dignity therapy protocol.RESULTS: There were no significant pre-test post-test changes on the group level, but there were decreases in anxiety and depression on the individual level. Baseline measures indicate that 50% of family carers had moderate to severe scores for anxiety prior to dignity therapy. MND family carers saw benefits to the person with MND and to themselves after bereavement, but acceptability of dignity therapy at the time of the intervention was mixed with some family carers indicating it was helpful, some indicating it was harmful, and many expressing ambivalence. Dignity therapy involving MND family carers is feasible and the involvement of family carers has minimal impact on the therapy. CONCLUSION: Dignity therapy is not likely to alleviate caregiver burden in MND family carers, but it may have the ability to decrease or moderate anxiety and depression in distressed MND family carers. Dignity therapy is feasible and generally acceptable to MND family carers. Dignity therapists may provide a better experience for family carers when they are aware of acceptance levels and the quality of partner relationships

Using sequence analysis to explore the group interaction within a Circle of Adults: an exploratory study an exploratory study

Educational settings are required to differentiate for students with special educational needs which may now include social, emotional and mental health difficulties (SEND Code of Practice, 2014). Educational psychologists are often called upon by schools to support them in meeting the needs of vulnerable children. When aiming to build capacity in schools and facilitate change, educational psychologists increasingly opt to use consultative methods (Ingraham, 2000). Circle of Adults is a tool used by educational psychologists to facilitate group problem solving (Grahamslaw and Henson, 2015). Yet despite its growing popularity, little is known about what yields successful outcomes (Bennett and Monsen, 2011). To understand the efficacy of the intervention, psychological theories of group interaction have been consulted. Though there is a consensus that groups interact in predictable ways (Wheelan, 1994), there are contrasting explanations for what actually happens within groups. Thus, the group dynamics within a Circle of Adults are not yet fully understood. This research aimed to enhance the existing evidence base by exploring the interactional patterns occurring within the group during Circle of Adults. Five Circle of Adults were observed and coded using Bales’ Interaction Process Analysis (IPA, 1951). Sequence analysis showed that 27 first order event pairs were found, indicating that Circle of Adults facilitates predictable group interaction. Findings also demonstrated that the intervention enables discussion which is functional in nature and that within the group, there is a balance between task and emotional interactional processes occurring. Implications of this research are considered, particularly focusing upon how this research can be used by educational psychologists and local educational authorities. Through critically considering the methodology used, recommendations for future research are made

Parkersburg Area Economic Outlook: 2022-2026

The Parkersburg Area economy experienced a substantial loss in jobs during COVID-19 recession, as the combination of public health measures and massive negative shock to economic activity globally caused employment in the area to plunge by nearly 8,000 jobs in early-2020. By some measures, the area’s recession was not demonstrably worse than what occurred at the state and national level yet was still unprecedented in terms of how fast these losses happened when compared to previous economic downturns. At the same time, the area has recovered nearly 6,000 jobs over the last six quarters, putting its overall recovery on par with the statewide average, in which payrolls have increased to just over 97 percent of their pre-pandemic level

Transitions of Care: Medication-Related Barriers Identified by Low Socioeconomic Patients of a Federally Qualified Health Center Following Hospital Discharge

This article describes a qualitative research study using a semi-structured interview process to describe barriers surrounding medication access, use, and adherence for recently discharged patients of a federally qualified health center. Common themes which emerged were: 1) Team assumptions regarding patient plans to access or appropriately use discharge medications negatively impact adherence; 2) Unmet expectation for care coordination between primary care physician (PCP) and hospital; 3) Disconnect between patients and health care workers leads to disengagement; and 4) Lack of personal contact hinders access to services

Mathematical Modeling of CA19-9 Normalization in Pancreatic Cancer Patients

https://openworks.mdanderson.org/sumexp21/1077/thumbnail.jp

Continuous cocrystallization of benzoic acid and isonicotinamide by mixing-induced supersaturation : exploring opportunities between reactive and antisolvent crystallization concepts

This study combines reactive and antisolvent crystallization concepts via mixing-induced supersaturation to demonstrate a wider range of options for solvent system selection in multicomponent crystallization. This approach was applied to investigate continuous crystallization of 1:1 and 2:1 cocrystals of benzoic acid and isonicotinamide. Design of Experiments was used to identify conditions where pure cocrystal phases are obtained and a continuous mixing-induced cocrystallization process was implemented to selectively produce either 1:1 or 2:1 cocrystals

Langer's axillary arch: a rare variant, and prevalence among Caucasians.

During the dissection of a 79-year-old Caucasian female cadaver, a variant of Langer's axillary arch was found unilaterally in the left axilla. While Langer's axillary arches are not uncommon, this particular variant, attaching to the biceps brachii, is much rarer with a reported prevalence of only 0.25%. The case reported here, however, is only the third example of a Langer's axillary arch that has been found in the last 14 years in the Dissecting Room at St. George's, University of London, giving it an overall prevalence of approximately 1.0% amongst a population of around 280 Caucasian cadavers, much lower than the reported frequency of 7%. Langer's axillary arches can be completely asymptomatic in life, but may also cause a variety of issues both clinically and surgically

Structural investigation and compression of a co-crystal of indomethacin and saccharin

The co-crystalline structure of the non-steroidal, anti-inflammatory indomethacin with the non-toxic, Generally Regarded As Safe (GRAS) sweetener component saccharin was investigated up to 6.33 GPa using a Diamond Anvil Cell (DAC). Single crystal X-ray diffraction measurements show that the co-crystal remains in the same triclinic, P-1, phase throughout the compression with a significant reduction in void space (155.69 to 55.61Å3). Information on the response of different types of intermolecular interactions to external force at the same time is enabled by the use of a co-crystal. We have rationalised that the length and compression rate of the saccharin amide dimer in the co-crystal is caused by the dimer sitting in a ‘pocket’ surrounded by the indomethacin framework. This framework reduces the effects of molecular packing on the dimer allowing for an ideal hydrogen bonding geometry