Symposium Sessions
Day 2, June 11（Thu.） 10:15-10:30 Room B (4F 411+412)
- 2B-S1-1015（1P-06）
Kendrick Mass Defect for Mass Spectral Identification, Separation and Extraction
(Univ. Tokyo)
oTomoki Matsuoka, Toshihiro Suzuki, Takafumi Hirata
Mass analysis based on the Kendrick Mass Defect (KMD) is a powerful and widely utilized approach for extracting chemical and structural information from complex mixtures, such as petroleum, polymers, and natural organic matter. The combination of KMD analysis with high-resolution mass spectrometry enables the identification of individual constituent molecules within such complex systems. However, KMD analysis still struggles to directly extract molecular formula information from the KMD values, often requiring user expertise and experience. We propose the Kendrick Mass Separation (KMS) method as an alternative data-processing approach for mass spectral analysis. KMS is defined as the value, including the decimal fraction, obtained by dividing the observed polymer accurate mass by the monomer accurate mass. The KMS value depends only on the polymer’s functional and end groups, enabling straightforward estimation of molecular differences by comparing KMS values. The fundamental principles of the KMS methodology are presented, along with its practical application to various polymer samples possessing different functional and end groups.