scholarly journals VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code

2021 ◽  
pp. 108033
Author(s):  
Vei Wang ◽  
Nan Xu ◽  
Jin-Cheng Liu ◽  
Gang Tang ◽  
Wen-Tong Geng
Molecules ◽  
2018 ◽  
Vol 23 (8) ◽  
pp. 1869 ◽  
Author(s):  
Stefano Dugheri ◽  
Alessandro Bonari ◽  
Matteo Gentili ◽  
Giovanni Cappelli ◽  
Ilenia Pompilio ◽  
...  

High-throughput screening of samples is the strategy of choice to detect occupational exposure biomarkers, yet it requires a user-friendly apparatus that gives relatively prompt results while ensuring high degrees of selectivity, precision, accuracy and automation, particularly in the preparation process. Miniaturization has attracted much attention in analytical chemistry and has driven solvent and sample savings as easier automation, the latter thanks to the introduction on the market of the three axis autosampler. In light of the above, this contribution describes a novel user-friendly solid-phase microextraction (SPME) off- and on-line platform coupled with gas chromatography and triple quadrupole-mass spectrometry to determine urinary metabolites of polycyclic aromatic hydrocarbons 1- and 2-hydroxy-naphthalene, 9-hydroxy-phenanthrene, 1-hydroxy-pyrene, 3- and 9-hydroxy-benzoantracene, and 3-hydroxy-benzo[a]pyrene. In this new procedure, chromatography’s sensitivity is combined with the user-friendliness of N-tert-butyldimethylsilyl-N-methyltrifluoroacetamide on-fiber SPME derivatization using direct immersion sampling; moreover, specific isotope-labelled internal standards provide quantitative accuracy. The detection limits for the seven OH-PAHs ranged from 0.25 to 4.52 ng/L. Intra-(from 2.5 to 3.0%) and inter-session (from 2.4 to 3.9%) repeatability was also evaluated. This method serves to identify suitable risk-control strategies for occupational hygiene conservation programs.


2014 ◽  
Vol 2014 ◽  
pp. 1-4 ◽  
Author(s):  
Santosh Kumar Upadhyay ◽  
Shailesh Sharma

Clustered regularly interspaced short palindromic repeats (CRISPR) and CRISPR-associated protein (Cas) system facilitates targeted genome editing in organisms. Despite high demand of this system, finding a reliable tool for the determination of specific target sites in large genomic data remained challenging. Here, we report SSFinder, a python script to perform high throughput detection of specific target sites in large nucleotide datasets. The SSFinder is a user-friendly tool, compatible with Windows, Mac OS, and Linux operating systems, and freely available online.


2012 ◽  
Vol 10 (3) ◽  
pp. 419-445 ◽  
Author(s):  
Rostand Costa ◽  
Francisco Brasileiro ◽  
Guido Lemos Filho ◽  
Dênio Sousa

Author(s):  
Mikhail Gasanov ◽  
Anna Petrovskaia ◽  
Artyom Nikitin ◽  
Sergey Matveev ◽  
Polina Tregubova ◽  
...  

2013 ◽  
pp. 211-252 ◽  
Author(s):  
Rajkumar Buyya ◽  
Christian Vecchiola ◽  
S. Thamarai Selvi

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