scholarly journals A New Library-Search Algorithm for Mixture Analysis Using DART-MS

2021 ◽  
Author(s):  
Arun Moorthy ◽  
Edward Sisco
Keyword(s):  
Mass Spectrum ◽  
Mass Spectra ◽  
Search Algorithm ◽  
Collision Induced Dissociation ◽  
Two Stage ◽  
Library Search ◽  
Prototype Implementation ◽  
Search Results ◽  
Protonated Molecules ◽  
Acetyl Fentanyl

This manuscript introduces a new library-search algorithm for identifying components of a mixture using in-source collision-induced dissociation (is-CID) mass spectra. The two-stage search, titled the Inverted Library-Search Algorithm (ILSA), identifies potential components in a mixture by first searching its low fragmentation mass spectrum for target peaks, assuming these peaks are protonated molecules, and then scoring each target peak with possible library matches using one of two schemes. Utility of the ILSA is demonstrated through several example searches of model mixtures of acetyl fentanyl, benzyl fentanyl, amphetamine and methamphetamine searched against a small library of select compounds and the NIST DART-MS Forensics library. Discussion of the search results and several open areas of research to further extend the method are provided. A prototype implementation of the ILSA is available at <a href="https://github.com/asm3-nist/DART-MS-DST">https://github.com/asm3-nist/DART-MS-DST</a>.

scholarly journals A New Library-Search Algorithm for Mixture Analysis Using DART-MS

2021 ◽  
Author(s):  
Arun Moorthy ◽  
Edward Sisco
Keyword(s):  
Mass Spectrum ◽  
Mass Spectra ◽  
Search Algorithm ◽  
Collision Induced Dissociation ◽  
Two Stage ◽  
Library Search ◽  
Prototype Implementation ◽  
Search Results ◽  
Protonated Molecules ◽  
Acetyl Fentanyl

This manuscript introduces a new library-search algorithm for identifying components of a mixture using in-source collision-induced dissociation (is-CID) mass spectra. The two-stage search, titled the Inverted Library-Search Algorithm (ILSA), identifies potential components in a mixture by first searching its low fragmentation mass spectrum for target peaks, assuming these peaks are protonated molecules, and then scoring each target peak with possible library matches using one of two schemes. Utility of the ILSA is demonstrated through several example searches of model mixtures of acetyl fentanyl, benzyl fentanyl, amphetamine and methamphetamine searched against a small library of select compounds and the NIST DART-MS Forensics library. Discussion of the search results and several open areas of research to further extend the method are provided. A prototype implementation of the ILSA is available at <a href="https://github.com/asm3-nist/DART-MS-DST">https://github.com/asm3-nist/DART-MS-DST</a>.

scholarly journals Computer Simulation of Collision Induced Dissociation and Isolobal Analogy: The Case of Biotin and Its Analogues

2020 ◽  
Author(s):  
Yanghune Ha ◽  
Riccardo Spezia ◽  
Kihyung Song
Keyword(s):  
Computer Simulation ◽  
Mass Spectrum ◽  
Mass Spectra ◽  
Collision Induced Dissociation ◽  
Isolobal Analogy

We have studied how collision induced dissociation (CID) products and associated mechanism are modified when a chemical group is modified by isolobal groups, and in particular S, O, NH and CH2. At this end, we have considered protonated biotin (vitamin B7) and corresponding oxybiotin, N-biotin and C-biotin, which have the same structures except for one chemical group (the S in biotin which is substituted with the aforementioned isolobal ones). Collisional simulations with Ar were performed to model CID fragmentations and to have directly access to related mechanisms. Simulations have shown that the CID fragmentation of the four compounds were similar and the resulting fragments involve in a similar way the isolobal groups. Details on the mechanisms as obtained from simulations are reported and discussed. This result shows that it is possible in principle to predict, with a reasonable confidence, mass spectra of unknown molecules based on mass spectrum of the known one when isolobal modifications are done.<br>

Computer Simulation of Collision Induced Dissociation and Isolobal Analogy: The Case of Biotin and Its Analogues

2020 ◽  
Author(s):  
Yanghune Ha ◽  
Riccardo Spezia ◽  
Kihyung Song
Keyword(s):  
Computer Simulation ◽  
Mass Spectrum ◽  
Mass Spectra ◽  
Collision Induced Dissociation ◽  
Isolobal Analogy

We have studied how collision induced dissociation (CID) products and associated mechanism are modified when a chemical group is modified by isolobal groups, and in particular S, O, NH and CH2. At this end, we have considered protonated biotin (vitamin B7) and corresponding oxybiotin, N-biotin and C-biotin, which have the same structures except for one chemical group (the S in biotin which is substituted with the aforementioned isolobal ones). Collisional simulations with Ar were performed to model CID fragmentations and to have directly access to related mechanisms. Simulations have shown that the CID fragmentation of the four compounds were similar and the resulting fragments involve in a similar way the isolobal groups. Details on the mechanisms as obtained from simulations are reported and discussed. This result shows that it is possible in principle to predict, with a reasonable confidence, mass spectra of unknown molecules based on mass spectrum of the known one when isolobal modifications are done.<br>

scholarly journals Computer Simulation of Collision Induced Dissociation and Isolobal Analogy: The Case of Biotin and Its Analogues

2020 ◽  
Author(s):  
Yanghune Ha ◽  
Riccardo Spezia ◽  
Kihyung Song
Keyword(s):  
Computer Simulation ◽  
Mass Spectrum ◽  
Mass Spectra ◽  
Collision Induced Dissociation ◽  
Isolobal Analogy

We have studied how collision induced dissociation (CID) products and associated mechanism are modified when a chemical group is modified by isolobal groups, and in particular S, O, NH and CH2. At this end, we have considered protonated biotin (vitamin B7) and corresponding oxybiotin, N-biotin and C-biotin, which have the same structures except for one chemical group (the S in biotin which is substituted with the aforementioned isolobal ones). Collisional simulations with Ar were performed to model CID fragmentations and to have directly access to related mechanisms. Simulations have shown that the CID fragmentation of the four compounds were similar and the resulting fragments involve in a similar way the isolobal groups. Details on the mechanisms as obtained from simulations are reported and discussed. This result shows that it is possible in principle to predict, with a reasonable confidence, mass spectra of unknown molecules based on mass spectrum of the known one when isolobal modifications are done.<br>

Two-stage IPv6 route search algorithm based on perfect-Hash table and multibit-trie

2013 ◽  
Vol 33 (5) ◽  
pp. 1194-1196
Author(s):  
Fei DU ◽  
Zhiguo DONG ◽  
Lin MIAO ◽  
Yupeng TUO
Keyword(s):  
Search Algorithm ◽  
Hash Table ◽  
Two Stage ◽  
Route Search

scholarly journals Secure Remote Storage of Logs with Search Capabilities

2021 ◽  
Vol 1 (2) ◽  
pp. 340-364
Author(s):  
Rui Araújo ◽  
António Pinto
Keyword(s):  
Search Algorithm ◽  
Prototype Implementation ◽  
Standard Practice ◽  
Plain Text ◽  
Server Side ◽  
Remote Storage ◽  
Text Information ◽  
Nested Queries ◽  
And Storage ◽  
Common Situation

Along with the use of cloud-based services, infrastructure, and storage, the use of application logs in business critical applications is a standard practice. Application logs must be stored in an accessible manner in order to be used whenever needed. The debugging of these applications is a common situation where such access is required. Frequently, part of the information contained in logs records is sensitive. In this paper, we evaluate the possibility of storing critical logs in a remote storage while maintaining its confidentiality and server-side search capabilities. To the best of our knowledge, the designed search algorithm is the first to support full Boolean searches combined with field searching and nested queries. We demonstrate its feasibility and timely operation with a prototype implementation that never requires access, by the storage provider, to plain text information. Our solution was able to perform search and decryption operations at a rate of, approximately, 0.05 ms per line. A comparison with the related work allows us to demonstrate its feasibility and conclude that our solution is also the fastest one in indexing operations, the most frequent operations performed.

scholarly journals A Compound Wind Power Forecasting Strategy Based on Clustering, Two-Stage Decomposition, Parameter Optimization, and Optimal Combination of Multiple Machine Learning Approaches

Energies ◽  
2019 ◽  
Vol 12 (18) ◽  
pp. 3586 ◽  
Author(s):  
Sizhou Sun ◽  
Jingqi Fu ◽  
Ang Li
Keyword(s):  
Wind Power ◽  
Large Scale ◽  
Wind Farm ◽  
Search Algorithm ◽  
Interpolation Method ◽  
Least Square ◽  
Support Vector ◽  
Two Stage ◽  
Wind Power Forecasting ◽  
Power Forecasting

Given the large-scale exploitation and utilization of wind power, the problems caused by the high stochastic and random characteristics of wind speed make researchers develop more reliable and precise wind power forecasting (WPF) models. To obtain better predicting accuracy, this study proposes a novel compound WPF strategy by optimal integration of four base forecasting engines. In the forecasting process, density-based spatial clustering of applications with noise (DBSCAN) is firstly employed to identify meaningful information and discard the abnormal wind power data. To eliminate the adverse influence of the missing data on the forecasting accuracy, Lagrange interpolation method is developed to get the corrected values of the missing points. Then, the two-stage decomposition (TSD) method including ensemble empirical mode decomposition (EEMD) and wavelet transform (WT) is utilized to preprocess the wind power data. In the decomposition process, the empirical wind power data are disassembled into different intrinsic mode functions (IMFs) and one residual (Res) by EEMD, and the highest frequent time series IMF1 is further broken into different components by WT. After determination of the input matrix by a partial autocorrelation function (PACF) and normalization into [0, 1], these decomposed components are used as the input variables of all the base forecasting engines, including least square support vector machine (LSSVM), wavelet neural networks (WNN), extreme learning machine (ELM) and autoregressive integrated moving average (ARIMA), to make the multistep WPF. To avoid local optima and improve the forecasting performance, the parameters in LSSVM, ELM, and WNN are tuned by backtracking search algorithm (BSA). On this basis, BSA algorithm is also employed to optimize the weighted coefficients of the individual forecasting results that produced by the four base forecasting engines to generate an ensemble of the forecasts. In the end, case studies for a certain wind farm in China are carried out to assess the proposed forecasting strategy.

scholarly journals A hierarchical MS2 /MS3 database search algorithm for automated analysis of phosphopeptide tandem mass spectra

PROTEOMICS ◽  
2009 ◽  
Vol 9 (7) ◽  
pp. 1763-1770 ◽  
Author(s):  
Hua Xu ◽  
Liwen Wang ◽  
Larry Sallans ◽  
Michael A. Freitas
Keyword(s):  
Mass Spectra ◽  
Search Algorithm ◽  
Automated Analysis ◽  
Database Search ◽  
Tandem Mass ◽  
Tandem Mass Spectra
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