Greenness-by-design approach for developing novel UV spectrophotometric methodologies resolving a quaternary overlapping mixture.

Greenness-by-design (GbD) is an approach that integrates green chemistry principles into the method development stage of analytical processes, aiming to reduce their environmental impact. In this work, we applied GbD to a novel univariate double divisor corrected amplitude (DDCA) method that can resolve a quaternary pharmaceutical mixture in a fixed-dose polypill product. We also used a genetic algorithm as a chemometric modeling technique to select the informative variables for the analysis of the overlapping mixture. This resulted in more accurate and efficient predictive models. We used a computational approach to study the effect of solvents on the spectral resolution of the mixture and to minimize the spectral interferences caused by the solvent, thus achieving spectral resolution with minimal analytical effort and ecological footprint. The validated methods showed wide linear concentration ranges for the four components (1-30 µg/mL for losartan, 2.5-30 µg/mL for atorvastatin and aspirin, and 2.5-35 µg/mL for atenolol) and achieved high scores on the hexagon and spider charts, demonstrating their eco-friendliness.

Origami plot: a novel multivariate data visualization tool that improves radar chart.

OBJECTIVES: We propose the origami plot, which maintains the original functionality of a radar chart and avoids potential misuse of its connected regions, with newly added features to better assist multicriteria decision-making. STUDY DESIGN AND SETTING: Built upon a radar chart, the origami plot adds additional auxiliary axes and points such that the area of the connected region of all dots is invariant to the ordering of axes. As such, it enables ranking different individuals by the overall performance for multicriteria decision-making while maintaining the intuitive visual appeal of the radar chart. We develop extensions of the origami plot, including the weighted origami plot, which allows reweighting of each attribute to define the overall performance, and the pairwise origami plot, which highlights comparisons between two individuals. RESULTS: We illustrate the different versions of origami plots using the hospital compare database developed by the Centers for Medicare & Medicaid Services (CMS). The plot shows individual hospital's performance on mortality, readmission, complication, and infection, as well as patient experience and timely and effective care, as well as their overall performance across these metrics. The weighted origami plot allows weighing the attributes differently when some are more important than others. We illustrate the potential use of the pairwise origami plot in electronic health records (EHR) system to monitor five clinical measures (body mass index [BMI]), fasting glucose level, blood pressure, triglycerides, and low-density lipoprotein ([LDL] cholesterol) of a patient across multiple hospital visits. CONCLUSION: The origami plot is a useful visualization tool to assist multicriteria decision making. It improves radar charts by avoiding potential misuse of the connected regions. It has several new features and allows flexible customization.

The Immune Deficiency and Dysregulation Activity (IDDA2.1 'Kaleidoscope') Score and Other Clinical Measures in Inborn Errors of Immunity.

Quantifying the phenotypic features of rare diseases such as inborn errors of immunity (IEI) helps clinicians make diagnoses, classify disorders, and objectify the disease severity at its first presentation as well as during therapy and follow-up. Furthermore, it may allow cross-sectional and cohort comparisons and support treatment decisions such as an evaluation for transplantation. On the basis of a literature review, we provide a descriptive comparison of ten selected scores and measures frequently used in IEI and divide these into three categories: (1) diagnostic tools (for Hyper-IgE syndrome, hemophagocytic lymphohistiocytosis, and Wiskott-Aldrich syndrome), (2) morbidity and disease activity measures (for common variable immune deficiency [CVID], profound combined immune deficiency, CTLA-4 haploinsufficiency, immune deficiency and dysregulation activity [IDDA], IPEX organ impairment, and the autoinflammatory disease activity index), and (3) treatment stratification scores (shown for hypogammaglobulinemia). The depth of preclinical and statistical validations varies among the presented tools, and disease-inherent and user-dependent factors complicate their broader application. To support a comparable, standardized evaluation for prospective monitoring of diseases with immune dysregulation, we propose the IDDA2.1 score (comprising 22 parameters on a 2-5-step scale) as a simple yet comprehensive and powerful tool. Originally developed for use in a retrospective study in LRBA deficiency, this new version may be applied to all IEI with immune dysregulation. Reviewing published aggregate cohort data from hundreds of patients, the IDDA kaleidoscope function is presented for 18 exemplary IEI as an instructive phenotype-pattern visualization tool, and an unsupervised, hierarchically clustered heatmap mathematically confirms similarities and differences in their phenotype expression profiles.