Using a multistate Mapping Approach to Surface Hopping to predict the Ultrafast Electron Diffraction signal of gas-phase cyclobutanone

Using the recently developed multistate mapping approach to surface hopping (multistate MASH) method combined with SA(3)-CASSCF(12,12)/aug-cc-pVDZ electronic structure calculations, the gas-phase isotropic ultrafast electron diffraction (UED) of cyclobutanone is predicted and analyzed. After excitation into the n-3s Rydberg state (S$_2$), cyclobutanone can relax through two S$_2$/S$_1$ conical intersections, one characterized by compression of the \ce{CO} bond, the other by dissociation of the $\mathrm{\alpha}$-CC bond. Subsequent transfer into the ground state (S$_0$) is then achieved via two additional S$_1$/S$_0$ conical intersections that lead to three reaction pathways: $\mathrm{\alpha}$ ring-opening, ethene/ketene production, and \ce{CO} liberation. The isotropic gas-phase UED signal is predicted from the multistate MASH simulations, allowing for a direct comparison to experimental data. This work, which is a contribution to the cyclobutanone prediction challenge, facilitates the identification of the main photoproducts in the UED signal and thereby emphasizes the importance of dynamics simulations for the interpretation of ultrafast experiments.Comment: Cyclobutanone prediction challenge in Journal of Chemical Physic

Evaluation of Textural and Sensory Properties on Typical Spanish Small Cakes Designed Using Alternative Flours

[EN] The objective of this study was to evaluate the effect of wheat flour substitution with toasted corn, quinoa, and sorghum flours on the overall perception and texture of typical Spanish small cakes named madeleine. In order to evaluate these characteristics, a texture profile analysis (TPA) and a sensory analysis were carried out. TPA showed that the replacement of wheat flour by sorghum flour did not affect significantly texture parameters of cakes. Hedonic sensory tests were also conducted revealing that the cake prepared with sorghum flour was highly appreciated by the consumers as it got scores similar to traditional cakes made with wheat flour.Casas Moreno, MDM.; Barreto Palacios, VJ.; González Carrascosa, R.; Iborra Bernad, MDC.; Andrés Bello, MD.; Martínez Monzó, J.; García-Segovia, P. (2015). Evaluation of Textural and Sensory Properties on Typical Spanish Small Cakes Designed Using Alternative Flours. Journal of Culinary Science and Technology. 13(1):19-28. doi:10.1080/15428052.2014.952475S1928131Baldwin, R. R., Baldry, R. P., & Johansen, R. G. (1972). Fat systems for bakery products. Journal of the American Oil Chemists’ Society, 49(8), 473-477. doi:10.1007/bf02582482Beleia, A., Miller, R. A., & Hoseney, R. C. (1996). Starch Gelatinization in Sugar Solutions. Starch - Starke, 48(7-8), 259-262. doi:10.1002/star.19960480705Brannan, G. L., Setser, C. S., Kemp, K. E., Seib, P. A., & Roozeboom, K. (2001). Sensory Characteristics of Grain Sorghum Hybrids with Potential for Use in Human Food. Cereal Chemistry Journal, 78(6), 693-700. doi:10.1094/cchem.2001.78.6.693Cauvain, S. P., & Young, L. S. (Eds.). (2006). Baked Products. doi:10.1002/9780470995907Chieh, C. (s. f.). Water. Bakery Products, 211-232. doi:10.1002/9780470277553.ch11Conforti, F. D. (s. f.). Cake Manufacture. Bakery Products, 393-410. doi:10.1002/9780470277553.ch22Ghotra, B. S., Dyal, S. D., & Narine, S. S. (2002). Lipid shortenings: a review. Food Research International, 35(10), 1015-1048. doi:10.1016/s0963-9969(02)00163-1Kiosseoglou, V., & Paraskevopoulou, A. (s. f.). Eggs. Bakery Products, 161-172. doi:10.1002/9780470277553.ch8Lai, H.-M., & Lin, T.-C. (s. f.). Bakery Products: Science and Technology. Bakery Products, 3-68. doi:10.1002/9780470277553.ch1Lau, M. ., Tang, J., & Paulson, A. . (2000). Texture profile and turbidity of gellan/gelatin mixed gels. Food Research International, 33(8), 665-671. doi:10.1016/s0963-9969(00)00111-3LINDLEY, M. G. (1987). Sucrose in baked products. Nutrition Bulletin, 12(1), 41-45. doi:10.1111/j.1467-3010.1987.tb00011.xMastromatteo, M., Chillo, S., Iannetti, M., Civica, V., & Del Nobile, M. A. (2011). Formulation optimisation of gluten-free functional spaghetti based on quinoa, maize and soy flours. International Journal of Food Science & Technology, 46(6), 1201-1208. doi:10.1111/j.1365-2621.2011.02613.xOreopoulou, V. (s. f.). Fat Replacers. Bakery Products, 193-210. doi:10.1002/9780470277553.ch10Peressini, D., Pin, M., & Sensidoni, A. (2011). Rheology and breadmaking performance of rice-buckwheat batters supplemented with hydrocolloids. Food Hydrocolloids, 25(3), 340-349. doi:10.1016/j.foodhyd.2010.06.012Sanz, T., Salvador, A., Baixauli, R., & Fiszman, S. M. (2009). Evaluation of four types of resistant starch in muffins. II. Effects in texture, colour and consumer response. European Food Research and Technology, 229(2), 197-204. doi:10.1007/s00217-009-1040-1Taylor, J. R. N., Schober, T. J., & Bean, S. R. (2006). Novel food and non-food uses for sorghum and millets. Journal of Cereal Science, 44(3), 252-271. doi:10.1016/j.jcs.2006.06.009Wilderjans, E., Luyts, A., Brijs, K., & Delcour, J. A. (2013). Ingredient functionality in batter type cake making. Trends in Food Science & Technology, 30(1), 6-15. doi:10.1016/j.tifs.2013.01.001Wilderjans, E., Pareyt, B., Goesaert, H., Brijs, K., & Delcour, J. A. (2008). The role of gluten in a pound cake system: A model approach based on gluten–starch blends. Food Chemistry, 110(4), 909-915. doi:10.1016/j.foodchem.2008.02.079Wilson, N. L. W. (2011). How the Cookie Crumbles: A Case Study of Gluten-Free Cookies and Random Utility. American Journal of Agricultural Economics, 94(2), 576-582. doi:10.1093/ajae/aar081Zhu, J.-H., Yang, X.-Q., Ahmad, I., Li, L., Wang, X.-Y., & Liu, C. (2008). Rheological properties of κ-carrageenan and soybean glycinin mixed gels. Food Research International, 41(3), 219-228. doi:10.1016/j.foodres.2007.11.00

Impact of COVID-19 on cardiovascular testing in the United States versus the rest of the world

Objectives: This study sought to quantify and compare the decline in volumes of cardiovascular procedures between the United States and non-US institutions during the early phase of the coronavirus disease-2019 (COVID-19) pandemic. Background: The COVID-19 pandemic has disrupted the care of many non-COVID-19 illnesses. Reductions in diagnostic cardiovascular testing around the world have led to concerns over the implications of reduced testing for cardiovascular disease (CVD) morbidity and mortality. Methods: Data were submitted to the INCAPS-COVID (International Atomic Energy Agency Non-Invasive Cardiology Protocols Study of COVID-19), a multinational registry comprising 909 institutions in 108 countries (including 155 facilities in 40 U.S. states), assessing the impact of the COVID-19 pandemic on volumes of diagnostic cardiovascular procedures. Data were obtained for April 2020 and compared with volumes of baseline procedures from March 2019. We compared laboratory characteristics, practices, and procedure volumes between U.S. and non-U.S. facilities and between U.S. geographic regions and identified factors associated with volume reduction in the United States. Results: Reductions in the volumes of procedures in the United States were similar to those in non-U.S. facilities (68% vs. 63%, respectively; p = 0.237), although U.S. facilities reported greater reductions in invasive coronary angiography (69% vs. 53%, respectively; p < 0.001). Significantly more U.S. facilities reported increased use of telehealth and patient screening measures than non-U.S. facilities, such as temperature checks, symptom screenings, and COVID-19 testing. Reductions in volumes of procedures differed between U.S. regions, with larger declines observed in the Northeast (76%) and Midwest (74%) than in the South (62%) and West (44%). Prevalence of COVID-19, staff redeployments, outpatient centers, and urban centers were associated with greater reductions in volume in U.S. facilities in a multivariable analysis. Conclusions: We observed marked reductions in U.S. cardiovascular testing in the early phase of the pandemic and significant variability between U.S. regions. The association between reductions of volumes and COVID-19 prevalence in the United States highlighted the need for proactive efforts to maintain access to cardiovascular testing in areas most affected by outbreaks of COVID-19 infection

Multinational case-control study of risk factors for the development of late invasive pulmonary aspergillosis following kidney transplantation

Objectives: To assess the risk factors for development of late-onset invasive pulmonary aspergillosis (IPA) after kidney transplantation (KT). Methods: We performed a multinational case-control study that retrospectively recruited 112 KT recipients diagnosed with IPA between 2000 and 2013. Controls were matched (1:1 ratio) by centre and date of transplantation. Immunosuppression-related events (IREs) included the occurrence of non-ventilator-associated pneumonia, tuberculosis, cytomegalovirus disease, and/or de novo malignancy. Results: We identified 61 cases of late (&gt;180 days after transplantation) IPA from 24 participating centres (accounting for 54.5% (61/112) of all cases included in the overall study). Most diagnoses (54.1% (33/61)) were established within the first 36 post-transplant months, although five cases occurred more than 10 years after transplantation. Overall mortality among cases was 47.5% (29/61). Compared with controls, cases were significantly older (p 0.010) and more likely to have pre-transplant chronic obstructive pulmonary disease (p 0.001) and a diagnosis of bloodstream infection (p 0.016) and IRE (p &lt;0.001) within the 6 months prior to the onset of late IPA. After multivariate adjustment, previous occurrence of IRE (OR 19.26; 95% CI 2.07–179.46; p 0.009) was identified as an independent risk factor for late IPA. Conclusion: More than half of IPA cases after KT occur beyond the sixth month, with some of them presenting very late. Late IPA entails a poor prognosis. We identified some risk factors that could help the clinician to delimit the subgroup of KT recipients at the highest risk for late IPA

X chromosome inactivation does not necessarily determine the severity of the phenotype in Rett syndrome patients

WOS: 000481590200024PubMed ID: 31427717Rett syndrome (RTT) is a severe neurological disorder usually caused by mutations in the MECP2 gene. Since the MECP2 gene is located on the X chromosome, X chromosome inactivation (XCI) could play a role in the wide range of phenotypic variation of RTT patients; however, classical methylation-based protocols to evaluate XCI could not determine whether the preferentially inactivated X chromosome carried the mutant or the wild-type allele. Therefore, we developed an allele-specific methylation-based assay to evaluate methylation at the loci of several recurrent MECP2 mutations. We analyzed the XCI patterns in the blood of 174 RTT patients, but we did not find a clear correlation between XCI and the clinical presentation. We also compared XCI in blood and brain cortex samples of two patients and found differences between XCI patterns in these tissues. However, RTT mainly being a neurological disease complicates the establishment of a correlation between the XCI in blood and the clinical presentation of the patients. Furthermore, we analyzed MECP2 transcript levels and found differences from the expected levels according to XCI. Many factors other than XCI could affect the RTT phenotype, which in combination could influence the clinical presentation of RTT patients to a greater extent than slight variations in the XCI pattern.Spanish Ministry of Health (Instituto de Salud Carlos III/FEDER) [PI15/01159]; Crowdfunding program PRECIPITA, from the Spanish Ministry of Health (Fundacion Espanola para la Ciencia y la Tecnologia); Catalan Association for Rett Syndrome; Fondobiorett; Mi Princesa RettWe thank all patients and their families who contributed to this study. The work was supported by grants from the Spanish Ministry of Health (Instituto de Salud Carlos III/FEDER, PI15/01159); Crowdfunding program PRECIPITA, from the Spanish Ministry of Health (Fundacion Espanola para la Ciencia y la Tecnologia); the Catalan Association for Rett Syndrome; Fondobiorett and Mi Princesa Rett

Reduction of cardiac imaging tests during the COVID-19 pandemic: The case of Italy. Findings from the IAEA Non-invasive Cardiology Protocol Survey on COVID-19 (INCAPS COVID)

Background: In early 2020, COVID-19 massively hit Italy, earlier and harder than any other European country. This caused a series of strict containment measures, aimed at blocking the spread of the pandemic. Healthcare delivery was also affected when resources were diverted towards care of COVID-19 patients, including intensive care wards. Aim of the study: The aim is assessing the impact of COVID-19 on cardiac imaging in Italy, compare to the Rest of Europe (RoE) and the World (RoW). Methods: A global survey was conducted in May–June 2020 worldwide, through a questionnaire distributed online. The survey covered three periods: March and April 2020, and March 2019. Data from 52 Italian centres, a subset of the 909 participating centres from 108 countries, were analyzed. Results: In Italy, volumes decreased by 67% in March 2020, compared to March 2019, as opposed to a significantly lower decrease (p &lt; 0.001) in RoE and RoW (41% and 40%, respectively). A further decrease from March 2020 to April 2020 summed up to 76% for the North, 77% for the Centre and 86% for the South. When compared to the RoE and RoW, this further decrease from March 2020 to April 2020 in Italy was significantly less (p = 0.005), most likely reflecting the earlier effects of the containment measures in Italy, taken earlier than anywhere else in the West. Conclusions: The COVID-19 pandemic massively hit Italy and caused a disruption of healthcare services, including cardiac imaging studies. This raises concern about the medium- and long-term consequences for the high number of patients who were denied timely diagnoses and the subsequent lifesaving therapies and procedures

International Impact of COVID-19 on the Diagnosis of Heart Disease

Background: The coronavirus disease 2019 (COVID-19) pandemic has adversely affected diagnosis and treatment of noncommunicable diseases. Its effects on delivery of diagnostic care for cardiovascular disease, which remains the leading cause of death worldwide, have not been quantified. Objectives: The study sought to assess COVID-19's impact on global cardiovascular diagnostic procedural volumes and safety practices. Methods: The International Atomic Energy Agency conducted a worldwide survey assessing alterations in cardiovascular procedure volumes and safety practices resulting from COVID-19. Noninvasive and invasive cardiac testing volumes were obtained from participating sites for March and April 2020 and compared with those from March 2019. Availability of personal protective equipment and pandemic-related testing practice changes were ascertained. Results: Surveys were submitted from 909 inpatient and outpatient centers performing cardiac diagnostic procedures, in 108 countries. Procedure volumes decreased 42% from March 2019 to March 2020, and 64% from March 2019 to April 2020. Transthoracic echocardiography decreased by 59%, transesophageal echocardiography 76%, and stress tests 78%, which varied between stress modalities. Coronary angiography (invasive or computed tomography) decreased 55% (p &lt; 0.001 for each procedure). In multivariable regression, significantly greater reduction in procedures occurred for centers in countries with lower gross domestic product. Location in a low-income and lower–middle-income country was associated with an additional 22% reduction in cardiac procedures and less availability of personal protective equipment and telehealth. Conclusions: COVID-19 was associated with a significant and abrupt reduction in cardiovascular diagnostic testing across the globe, especially affecting the world's economically challenged. Further study of cardiovascular outcomes and COVID-19–related changes in care delivery is warranted

Impact of COVID-19 on Diagnostic Cardiac Procedural Volume in Oceania: The IAEA Non-Invasive Cardiology Protocol Survey on COVID-19 (INCAPS COVID)

Objectives: The INCAPS COVID Oceania study aimed to assess the impact caused by the COVID-19 pandemic on cardiac procedure volume provided in the Oceania region. Methods: A retrospective survey was performed comparing procedure volumes within March 2019 (pre-COVID-19) with April 2020 (during first wave of COVID-19 pandemic). Sixty-three (63) health care facilities within Oceania that perform cardiac diagnostic procedures were surveyed, including a mixture of metropolitan and regional, hospital and outpatient, public and private sites, and 846 facilities outside of Oceania. The percentage change in procedure volume was measured between March 2019 and April 2020, compared by test type and by facility. Results: In Oceania, the total cardiac diagnostic procedure volume was reduced by 52.2% from March 2019 to April 2020, compared to a reduction of 75.9% seen in the rest of the world (p&lt;0.001). Within Oceania sites, this reduction varied significantly between procedure types, but not between types of health care facility. All procedure types (other than stress cardiac magnetic resonance [CMR] and positron emission tomography [PET]) saw significant reductions in volume over this time period (p&lt;0.001). In Oceania, transthoracic echocardiography (TTE) decreased by 51.6%, transoesophageal echocardiography (TOE) by 74.0%, and stress tests by 65% overall, which was more pronounced for stress electrocardiograph (ECG) (81.8%) and stress echocardiography (76.7%) compared to stress single-photon emission computerised tomography (SPECT) (44.3%). Invasive coronary angiography decreased by 36.7% in Oceania. Conclusion: A significant reduction in cardiac diagnostic procedure volume was seen across all facility types in Oceania and was likely a function of recommendations from cardiac societies and directives from government to minimise spread of COVID-19 amongst patients and staff. Longer term evaluation is important to assess for negative patient outcomes which may relate to deferral of usual models of care within cardiology