More Like this

1. Are p -values under attack? Contribution to the discussion of ‘A critical evaluation of the current “ p -value controversy” ’: Are p -value under attack?

   https://doi.org/10.1002/bimj.201700031  

   Piegorsch, Walter W. ( September 2017 , Biometrical Journal)
2. Computer‐Assisted 3D Structure Elucidation (CASE‐3D): The Structural Value of 2 J CH in Addition to 3 J CH Coupling Constants

   https://doi.org/10.1002/anie.201915103  

   Koos, Martin R. M. ; Navarro‐Vázquez, Armando ; Anklin, Clemens ; Gil, Roberto R. ( January 2020 , Angewandte Chemie International Edition)

   We present a method to use long‐range CH coupling constants to derive the correct diastereoisomer from the molecular constitution of small molecules. A set of 79²J_CHand³J_CHvalues collected from a single HSQMBC experiment on a sample of strychnine were used in the CASE‐3D (computer‐assisted 3D structure elucidation) protocol. In addition to the most commonly used³J_CHcoupling constants, the subset of 32²J_CHvalues alone showed an excellent degree of configuration selection. The study is mainly based on comparison of DFT‐calculated^2,3J_CHvalues with experimental ones, critical for the case of²J_CH. But the configuration selection also works well using³J_CHvalues predicted from a semi‐empirical Karplus‐based equation limited to H−C−C−C fragments. The robustness, shown using strychnine as a proof of concept, makes theJ‐based CASE‐3D analysis a viable option for the application in fields such as peptide and carbohydrate research, organic synthesis, natural‐product identification and analysis, as well as medicinal chemistry.

    

   more » « less
3. Foreshocks, b Value Map, and Aftershock Triggering for the 2011 M w 5.7 Virginia Earthquake

   https://doi.org/10.1029/2017JB015136  

   Meng, Xiaofeng ; Yang, Hongfeng ; Peng, Zhigang ( June 2018 , Journal of Geophysical Research: Solid Earth)
4. Computer‐Assisted 3D Structure Elucidation (CASE‐3D): The Structural Value of 2 J CH in Addition to 3 J CH Coupling Constants

   https://doi.org/10.1002/ange.201915103  

   Koos, Martin R. M. ; Navarro‐Vázquez, Armando ; Anklin, Clemens ; Gil, Roberto R. ( January 2020 , Angewandte Chemie)

   We present a method to use long‐range CH coupling constants to derive the correct diastereoisomer from the molecular constitution of small molecules. A set of 79²J_CHand³J_CHvalues collected from a single HSQMBC experiment on a sample of strychnine were used in the CASE‐3D (computer‐assisted 3D structure elucidation) protocol. In addition to the most commonly used³J_CHcoupling constants, the subset of 32²J_CHvalues alone showed an excellent degree of configuration selection. The study is mainly based on comparison of DFT‐calculated^2,3J_CHvalues with experimental ones, critical for the case of²J_CH. But the configuration selection also works well using³J_CHvalues predicted from a semi‐empirical Karplus‐based equation limited to H−C−C−C fragments. The robustness, shown using strychnine as a proof of concept, makes theJ‐based CASE‐3D analysis a viable option for the application in fields such as peptide and carbohydrate research, organic synthesis, natural‐product identification and analysis, as well as medicinal chemistry.

    

   more » « less
5. ZAP: Z -Value Adaptive Procedures for False Discovery Rate Control with Side Information

   https://doi.org/10.1111/rssb.12557  

   Leung, Dennis ; Sun, Wenguang ( November 2022 , Journal of the Royal Statistical Society Series B: Statistical Methodology)

   Adaptive multiple testing with covariates is an important research direction that has gained major attention in recent years. It has been widely recognised that leveraging side information provided by auxiliary covariates can improve the power of false discovery rate (FDR) procedures. Currently, most such procedures are devised with p-values as their main statistics. However, for two-sided hypotheses, the usual data processing step that transforms the primary statistics, known as p-values, into p-values not only leads to a loss of information carried by the main statistics, but can also undermine the ability of the covariates to assist with the FDR inference. We develop a p-value based covariate-adaptive (ZAP) methodology that operates on the intact structural information encoded jointly by the p-values and covariates. It seeks to emulate the oracle p-value procedure via a working model, and its rejection regions significantly depart from those of the p-value adaptive testing approaches. The key strength of ZAP is that the FDR control is guaranteed with minimal assumptions, even when the working model is misspecified. We demonstrate the state-of-the-art performance of ZAP using both simulated and real data, which shows that the efficiency gain can be substantial in comparison with p-value-based methods. Our methodology is implemented in the R package zap.

    

   more » « less