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ABSTRACT Conformal predictions transform a measurable, heuristic notion of uncertainty into statistically valid confidence intervals such that, for a future sample, the true class prediction will be included in the conformal prediction set at a predetermined confidence. In a Bayesian perspective, common estimates of uncertainty in multivariate classification, namelyp‐values, only provide the probability that the data fits the presumed class model,P(D|M). Conformal predictions, on the other hand, address the more meaningful probability that a model fits the data,P(M|D). Herein, two methods to perform inductive conformal predictions are investigated—the traditional Split Conformal Prediction that uses an external calibration set and a novel Bagged Conformal Prediction, closely related to Cross Conformal Predictions, that utilizes bagging to calibrate the heuristic notions of uncertainty. Methods for preprocessing the conformal prediction scores to improve performance are discussed and investigated. These conformal prediction strategies are applied to identifying four non‐steroidal anti‐inflammatory drugs (NSAIDs) from hyperspectral Raman imaging data. In addition to assigning meaningful confidence intervals on the model results, we herein demonstrate how conformal predictions can add additional diagnostics for model quality and method stability. 

Abstract Single‐crystal X‐ray diffraction (SCXRD) is the preferred and most accurate technique for determining molecular structures. However, it can present challenges when dealing with specific small molecules and active pharmaceutical ingredients (APIs), as many do not form quality crystals without coformers or can be unstable. In this study, we introduce tetrakis(guanidinium) pyrenetetrasulfonate (G₄PYR), a robust guanidinium‐organosulfonate (GS) framework that efficiently encapsulates small molecules and APIs rich in functional groups. The hydrogen bonding frameworks formed by G₄PYR display well‐ordered structures with predictable pyrene‐pyrene distances, making them ideally suited for targeting arene‐based APIs with pendant groups. Successful encapsulation of various guests, including benzaldehyde, benzamide, and arenes containing multiple hydrogen bond donors and acceptors like uracil and thymine, was achieved. Furthermore, we successfully encapsulated important pharmaceutical and biologically relevant compounds, such as lidocaine, ropinirole, adenosine, thymidine, and others. Notably, we present a workflow for investigating host‐guest complex formation using powder X‐ray diffraction and high throughput experimentation. 

Abstract Herein we report the use of tetrakis (guanidinium) pyrenetetrasulfonate (G₄PYR) and bis (guanidinium) 1,5‐napthalene disulfonate (G₂NDS) to catalyze the cyclization of 2‐cyanobenzamide (1) to isoindolone (2). Moreover, we demonstrate the remarkable selectivity of these guanidinium organosulfonate hosts in encapsulating2over1. By thoroughly investigating the intramolecular cyclization reaction, we determined that guanidinium and the organosulfonate moiety acts as the catalyst in this process. Additionally,2is selectively encapsulated, even in mixtures of other structurally similar heterocycles like indole. Furthermore, the tautomeric state of2(amino isoindolone (2–A) and imino isoindolinone forms (2–I)) can be controlled by utilizing different guanidinium organosulfonate frameworks. 

Abstract Urine diversion (UD) is a system-of-systems that involves source separation of waste to maximize recovery of valuable nutrients, including phosphorus. Recent research shows how UD systems offer valuable ecological benefits and can aid in water conservation efforts, and public perception studies suggest that UD systems are generally viewed positively by end-users and the general public. Nevertheless, adoption and implementation of this promising sustainability solution remains limited in many countries, including the United States (U.S.). In this perspective, we argue that in order to scale up adoption in the U.S., UD researchers and innovators must do more to address regulatory barriers. We draw on insights from political science research on ‘regulatory regimes’ to introduce the array of regulations that apply to UD systems, with a focus on commercial and institutional buildings. We examine regulatory regimes all along the UD system-of-systems, beginning at the point of collection and ending at the point of beneficial reuse. We then propose next steps to address current regulatory challenges that impact adoption, with an emphasis on the importance of stakeholder coordination. Throughout, we argue that law and regulation plays a critical role in shaping adoption of UD technologies because: (1) different regulatory regimes will be important at different points in the system-of-systems, (2) there may be multiple regulatory regimes that apply to a single subsystem, and (3) it is important to consider that legal and regulatory definitions of a technology may not match scientific understanding. 

Phosphorus (P) is a finite resource and necessary nutrient for agriculture. Urine contains a higher concentration of P than domestic wastewater, which can be recovered by source separation and treatment (hereafter urine diversion). Commercial and institutional (CI) buildings are a logical location for urine diversion since restrooms account for a substantial fraction of water use and wastewater generation. This study estimated the potential for P recovery from human urine and water savings from reduced flushing in CI buildings, and proposed an approach to identify building types and community layouts that are amenable to implementing urine diversion. The results showed that urine diversion is most advantageous in CI buildings with either high daily occupancy counts or times, such as hospitals, schools, office buildings, and airports. Per occupant P recovery benchmarks were estimated to be between 0.04–0.68 g/cap·d. Per building P recovery rates were estimated to be between 0.002–5.1 kg/d, and per building water savings were estimated to be between 3 and 23 % by volume. Recovered P in the form of phosphate fertilizer and potable water savings could accrue profits and cost reductions that could offset the capital costs of new urine diversion systems within 5 y of operation. Finally, urine diversion systems can be implemented at different levels of decentralization based on community layout and organizational structure, which will require socioeconomic and policy acceptance for wider adoption. 

Phosphorus (P) is essential for life on Earth, yet its current management is unsustainable. Stakeholder engagement is urgently needed to help ensure that scientific and technical solutions to improve P sustainability meet the needs of diverse groups, yet there are comparatively few studies that provide insights into stakeholder views, perceptions, or concerns. In this opinion, we use a mass flow diagram of P as a boundary object to understand the complex challenges of sustainable P management. In particular, we map US stakeholder groups onto the mass flow diagram to incorporate human factors into mass flows at a national scale. Our approach is grounded in well-established social–scientific methodologies, such as stakeholder mapping and social network analysis, but is applied in a novel way that can be generalized to other mass flows and geographic areas. We then suggest ways that researchers can use the annotated flow diagram to identify both knowledge gaps and research gaps in stakeholder engagement, especially in interdisciplinary or convergence research contexts. 

Abstract Our society depends on the effective management of phosphorus (P). Phosphorus is a key component of agricultural fertilizers to improve crop yields, and also plays a critical role in many industrial processes and consumer products. In the past decade, there have been numerous calls for innovative approaches to manage P more sustainably, as it is a nonrenewable resource that can adversely impact aquatic ecosystems from runoff and inefficiencies in P use. To develop more sustainable solutions that will ultimately be adopted, diverse stakeholder perspectives must be recognized, including those in industry, government, academia, non-governmental organizations, and other civil groups. This study responds to this need by identifying stakeholder views, needs, concerns, and challenges regarding P sustainability. An online survey was developed and deployed to individuals identified as P sustainability experts and professionals in the U.S. and abroad. Based on responses from 96 stakeholder participants from a range of sectors, areas of expertise, and geographies, we found that the vast majority of stakeholders considered current P use to be unsustainable and were very concerned about the ability to manage P sustainably. Stakeholder participants did not distinguish between urgent and long-term challenges, and perceived financial and regulatory issues to be of greatest importance. Stakeholder participants expressed a range of needs to improve P management systems, including improved management practices, new technologies, enhanced regulations, and better approaches for engagement. Outcomes from this work can help inform future research, engagement, and policy priorities to ensure sustainable P management solutions based on stakeholder-identified perspectives and needs.