Document Type

Article

Original Publication Date

2016

Journal/Book/Conference Title

Analytical Chemistry

Volume

88

Issue

22

First Page

11092

Last Page

11099

DOI of Original Publication

10.1021/acs.analchem.6b03116

Comments

Originally published at http://doi.org/10.1021/acs.analchem.6b03116

Date of Submission

January 2017

Abstract

Methods such as liquid chromatography coupled with high-resolution mass spectrometry (LC-HRMS) are crucial for differentiating compounds with highly similar masses. This is a necessity when analyzing highly complex samples; however, the size of high-resolution LC-HRMS data sets can cause difficulties when applying advanced data analysis techniques. In this work, LC-HRMS analyses of known amphetamine samples and unknown bacterial lipid samples were carried out, and multivariate curve resolution-alternating least squares (MCR-ALS) was applied to the data to obtain mathematical separation of overlapped analyte signals. In order to minimize computational strain, a novel strategy was developed which minimizes the number of irrelevant masses analyzed at full resolution. To do this, data were first binned to unit mass resolution, and MCR-ALS was performed. This provided mathematical components for each analyte present plus background components. In the resolved spectral profiles of analyte components, masses above a preset intensity threshold were extracted, discarding all other masses, and expanded to successively higher levels of resolution, applying MCR-ALS at each level. These steps were repeated until 0.001 amu resolution was achieved, as dictated by the resolution of the instrument in this case, a time-of-flight mass spectrometer. This strategy allowed for the accurate recovery of all known amphetamine compounds and select bacterial lipid extracts while minimizing the size of the data, therefore minimizing computational analysis time and data storage requirements. This relatively simple strategy enables the effective coupling of LC-HRMS with MCR-ALS.

Rights

© 2016 American Chemical Society

Is Part Of

VCU Chemistry Publications

Included in

Chemistry Commons

Share

COinS