The theoretical prediction of x-ray absorption spectra (XAS) has become commonplace in electronic structure theory. The ability to better model and understand L-edge spectra is of great interest in the study of transition metal complexes and a wide variety of solid state materials. However, until...
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Publication
Christine H Chang, William C Nelson, Abby Jerger, Aaron T Wright, Robert G Egbert, Jason E McDermott, Snekmer: a scalable pipeline for protein sequence fingerprinting based on amino acid recoding, Bioinformatics Advances , Volume 3, Issue 1, 2023, vbad005, https://doi.org/10.1093/bioadv/vbad005...
Predicting accurate nuclear magnetic resonance chemical shieldings relies upon cancellation of different types of errors between the theoretically calculated shielding constant of the analyte of interest and the reference. Often, the intrinsic error in computed shieldings due to basis sets...
LIQUID Software Overview LIQUID provides users with the capability to process high throughput data and contains a customizable target library and scoring model per project needs. The graphical user interface provides visualization of multiple lines of spectral evidence for each lipid identification...
Category
pmartR Software Overview The pmartR package provides a single software tool for QC (filtering and normalization), exploratory data analysis (EDA), and statistical analysis (robust to missing data) and includes numerous visualization capabilities of mass spectrometry (MS) omics data (proteomic...