Increased Identification of Peptides by Enhanced Data Processing of High-Resolution MALDI TOF/TOF Mass Spectra Prior to Database Searching

2004 ◽  
Vol 76 (20) ◽  
pp. 6017-6028 ◽  
Author(s):  
Tomas Rejtar ◽  
Hsuan-shen Chen ◽  
Victor Andreev ◽  
Eugene Moskovets ◽  
Barry L. Karger
Keyword(s):  
High Resolution ◽  
Data Processing ◽  
Mass Spectra ◽  
Database Searching ◽  
Maldi Tof

pClean: An Algorithm To Preprocess High-Resolution Tandem Mass Spectra for Database Searching

2019 ◽  
Vol 18 (9) ◽  
pp. 3235-3244
Author(s):  
Yamei Deng ◽  
Zhe Ren ◽  
Qingfei Pan ◽  
Da Qi ◽  
Bo Wen ◽  
...  
Keyword(s):  
High Resolution ◽  
Mass Spectra ◽  
Database Searching ◽  
Tandem Mass ◽  
Tandem Mass Spectra

Exploring the Active Compounds of Traditional Mongolian Medicine Agsirga in Intervention of Novel Coronavirus (2019-nCoV) Based on HPLC-Q-Exactive-MS/MS and Molecular Docking Method

2020 ◽  
Author(s):  
Jie Cheng ◽  
Yuchen Tang ◽  
Baoquan Bao ◽  
Ping Zhang
Keyword(s):  
Mass Spectrometry ◽  
Molecular Docking ◽  
High Resolution ◽  
Mass Spectra ◽  
High Resolution Mass Spectrometry ◽  
Structural Formula ◽  
Active Compounds ◽  
High Resolution Mass ◽  
Q Exactive ◽  
Resolution Mass

<p><a></a><a></a><a></a><a><b>Objective</b></a>: To screen all compounds of Agsirga based on the HPLC-Q-Exactive high-resolution mass spectrometry and find potential inhibitors that can respond to 2019-nCoV from active compounds of Agsirga by molecular docking technology.</p> <p><b>Methods</b>: HPLC-Q-Exactive high-resolution mass spectrometry was adopted to identify the complex components of Mongolian medicine Agsirga, and separated by the high-resolution mass spectrometry Q-Exactive detector. Then the Orbitrap detector was used in tandem high-resolution mass spectrometry, and the related molecular and structural formula were found by using the chemsipider database and related literature, combined with precise molecular formulas (errors ≤ 5 × 10<sup>−6</sup>) , retention time, primary mass spectra, and secondary mass spectra information, The fragmentation regularities of mass spectra of these compounds were deduced. Taking ACE2 as the receptor and deduced compounds as the ligand, all of them were pretreated by discover studio, autodock and Chem3D. The molecular docking between the active ingredients and the target protein was studied by using AutoDock molecular docking software. The interaction between ligand and receptor is applied to provide a choice for screening anti-2019-nCoV drugs.</p> <p><b>Result</b>: Based on the fragmentation patterns of the reference compounds and consulting literature, a total of 96 major alkaloids and stilbenes were screened and identified in Agsirga by the HPLC-Q-Exactive-MS/MS method. Combining with molecular docking, a conclusion was got that there are potential active substances in Mongolian medicine Agsirga which can block the binding of ACE2 and 2019-nCoV at the molecular level.</p>

scholarly journals Network Analysis Based on Unique Spectral Features Enables an Efficient Selection of Genomically Diverse Operational Isolation Units

2021 ◽  
Vol 9 (2) ◽  
pp. 416
Author(s):  
Charles Dumolin ◽  
Charlotte Peeters ◽  
Evelien De Canck ◽  
Nico Boon ◽  
Peter Vandamme
Keyword(s):  
Network Analysis ◽  
Hierarchical Clustering ◽  
Mass Spectra ◽  
Spectral Features ◽  
Maldi Tof ◽  
Maldi Tof Mass Spectra ◽  
Diversity Studies ◽  
Technical Sample ◽  
Efficient Selection ◽  
Selection Of

Culturomics-based bacterial diversity studies benefit from the implementation of MALDI-TOF MS to remove genomically redundant isolates from isolate collections. We previously introduced SPeDE, a novel tool designed to dereplicate spectral datasets at an infraspecific level into operational isolation units (OIUs) based on unique spectral features. However, biological and technical variation may result in methodology-induced differences in MALDI-TOF mass spectra and hence provoke the detection of genomically redundant OIUs. In the present study, we used three datasets to analyze to which extent hierarchical clustering and network analysis allowed to eliminate redundant OIUs obtained through biological and technical sample variation and to describe the diversity within a set of spectra obtained from 134 unknown soil isolates. Overall, network analysis based on unique spectral features in MALDI-TOF mass spectra enabled a superior selection of genomically diverse OIUs compared to hierarchical clustering analysis and provided a better understanding of the inter-OIU relationships.

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