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Small molecules as mathematical partitions.
1Pfizer Global R&D, Skokie, Illinois 60077, USA. sweeneykm@earthlink.net
Analytical Chemistry
|January 9, 2004
Summary
This study introduces a modular structure representation for small molecules, converting mass spectral data into simple building blocks. This partitioning approach shows promise for analyzing many chemical compounds.
Area of Science:
- Computational Chemistry
- Chemical Informatics
Background:
- Small molecules are often complex structures.
- Representing molecules in a modular fashion can simplify analysis.
Purpose of the Study:
- To develop a systematic process for converting mass spectral data into modular molecular structures.
- To create and test a computer program based on this process.
Main Methods:
- Representing small molecules as modular structures with unbreakable cells and cleavable seams.
- Utilizing a mathematical partition of molecular weight for cell composition.
- Developing a computer program to automate the conversion of mass spectral data.
Main Results:
- A systematic process for converting mass spectral data into modular structures was established.
- A computer program was developed and successfully tested using this process.
- The partitioning approach demonstrated potential practicability for numerous compounds.
Conclusions:
- The modular partitioning approach offers a viable method for representing small molecules from mass spectral data.
- Further work is needed to address limitations encountered during the analysis.