Non-targeted screening with LC/ESI/HRMS aims to identify the structure of the detected compounds using their retention time, exact mass, and fragmentation pattern. Challenges remain in differentiating between isomeric compounds. One untapped possibil...
Salt contents in soil or groundwater are one of the primary indicators to evaluate contamination levels. Electrical conductivity (EC) or salinity information from the conventional laboratory analysis is typically inefficient in delineating contaminat...
Journal of chemical theory and computation
35290063
Transferable high dimensional neural network potentials (HDNNPs) have shown great promise as an avenue to increase the accuracy and domain of applicability of existing atomistic force fields for organic systems relevant to life science. We have previ...
In cellular transportation mechanisms, the movement of ions across the cell membrane and its proper control are important for cells, especially for life processes. Ion transporters/pumps and ion channel proteins work as border guards controlling the ...
With smart electronic devices delving deeper into our everyday lives, predictive maintenance solutions are gaining more traction in the electronic manufacturing industry. It is imperative for the manufacturers to identify potential failures and predi...
Peptide fragmentation spectra contain critical information for the identification of peptides by mass spectrometry. In this study, we developed an algorithm that more accurately predicts the high-intensity peaks among the peptide spectra. The trainin...
We report automated fabrication of solid-contact sodium-selective (Na-ISEs) and potassium-selective electrodes (K-ISEs) using a 3D printed liquid handling robot controlled with Internet of Things (IoT) technology. The printing system is affordable an...
This research proposes a multiple-input deep learning-driven ion-sensitive field-effect transistor (ISFET) scheme to predict the concentrations of carbaryl pesticide. In the study, the carbaryl concentrations are varied between 1 × 10-1 × 10 M, and t...
Journal of the American Society for Mass Spectrometry
35548857
Drug metabolite identification is a bottleneck of drug metabolism studies due to the need for time-consuming chromatographic separation and structural confirmation. Ion mobility-mass spectrometry (IM-MS), on the other hand, separates analytes on a ra...
Serial Femtosecond Crystallography at the X-ray Free Electron Laser (XFEL) sources enabled the imaging of the catalytic intermediates of the oxygen evolution reaction of Photosystem II (PSII). However, due to the incoherent transition of the S-states...