Molecules, Vol. 28, Pages 3409: Intelligent Workflow and Software for Non-Target Analysis of Complex Samples Using a Mixture of Toxic Transformation Products of Unsymmetrical Dimethylhydrazine as an Example

Molecules, Vol. 28, Pages 3409: Intelligent Workflow and Software for Non-Target Analysis of Complex Samples Using a Mixture of Toxic Transformation Products of Unsymmetrical Dimethylhydrazine as an Example Molecules doi: 10.3390/molecules28083409 Authors: Anastasia Yu. Sholokhova Dmitriy D. Matyushin Oksana I. Grinevich Svetlana A. Borovikova Aleksey K. Buryak Unsymmetrical dimethylhydrazine (UDMH) is a widely used rocket propellant. Entering the environment or being stored in uncontrolled conditions, UDMH easily forms an enormous variety (at least many dozens) of transformation products. Environmental pollution by UDMH and its transformation products is a major problem in many countries and across the Arctic region. Unfortunately, previous works often use only electron ionization mass spectrometry with a library search, or they consider only the molecular formula to propose the structures of new products. This is quite an unreliable approach. It was demonstrated that a newly proposed artificial intelligence-based workflow allows for the proposal of structures of UDMH transformation products with a greater degree of certainty. The presented free and open-source software with a convenient graphical user interface facilitates the non-target analysis of industrial samples. It has bundled machine learning models for the prediction of retention indices and mass spectra. A critical analysis of whether a combination of several methods of chromatography and mass spec...
Source: Molecules - Category: Chemistry Authors: Tags: Article Source Type: research