Sodium adduct formation with graph-based machine learning can aid structural elucidation in non-targeted LC/ESI/HRMS

2021 ◽  
pp. 339402
Author(s):  
Riccardo Costalunga ◽  
Sofja Tshepelevitsh ◽  
Helen Sepman ◽  
Meelis Kull ◽  
Anneli Kruve
Keyword(s):  
Machine Learning ◽  
Adduct Formation ◽  
Structural Elucidation ◽  
Sodium Adduct

Sodium adduct formation efficiency in ESI source

2013 ◽  
Vol 48 (6) ◽  
pp. 695-702 ◽  
Author(s):  
Anneli Kruve ◽  
Karl Kaupmees ◽  
Jaanus Liigand ◽  
Merit Oss ◽  
Ivo Leito
Keyword(s):  
Adduct Formation ◽  
Sodium Adduct ◽  
Formation Efficiency

Identification of DNA adduct formation of small molecules by molecular descriptors and machine learning methods

2012 ◽  
Vol 38 (4) ◽  
pp. 259-273
Author(s):  
Hanbing Rao ◽  
Xianyin Zeng ◽  
Yanying Wang ◽  
Hua He ◽  
Feng Zhu ◽  
...  
Keyword(s):  
Machine Learning ◽  
Small Molecules ◽  
Molecular Descriptors ◽  
Adduct Formation ◽  
Dna Adduct ◽  
Learning Methods ◽  
Machine Learning Methods

Structural elucidation of phenidate analogues via the ESI-MS/MS spectra of their sodium adduct ions

2020 ◽  
Vol 306 ◽  
pp. 110044
Author(s):  
Tamar Shamai Yamin ◽  
Hagit Prihed ◽  
Moran Madmon ◽  
Avital Shifrovitch ◽  
Adva Baratz ◽  
...  
Keyword(s):  
Structural Elucidation ◽  
Esi Ms ◽  
Sodium Adduct

Mind wandering as data augmentation: How mental travel supports abstraction

2020 ◽  
Vol 43 ◽  
Author(s):  
Myrthe Faber
Keyword(s):  
Machine Learning ◽  
Data Augmentation ◽  
Mental Content ◽  
Mind Wandering ◽  
Theoretical Framework ◽  
Important Addition

Abstract Gilead et al. state that abstraction supports mental travel, and that mental travel critically relies on abstraction. I propose an important addition to this theoretical framework, namely that mental travel might also support abstraction. Specifically, I argue that spontaneous mental travel (mind wandering), much like data augmentation in machine learning, provides variability in mental content and context necessary for abstraction.

Data Mining and Machine Learning

2020 ◽  
Author(s):  
Mohammed J. Zaki ◽  
Wagner Meira, Jr
Keyword(s):  
Machine Learning ◽  
Data Mining
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