Multivariate mixture analysis using reduced-mass-resolution membrane introduction mass spectrometry and variable selection

William P. Gardner; John H. Callahan; James E. Girard; Ronald E. Shaffer

doi:10.1117/12.371289

23 November 1999 Multivariate mixture analysis using reduced-mass-resolution membrane introduction mass spectrometry and variable selection

William P. Gardner, John H. Callahan, James E. Girard, Ronald E. Shaffer

Author Affiliations +

Proceedings Volume 3856, Internal Standardization and Calibration Architectures for Chemical Sensors; (1999) https://doi.org/10.1117/12.371289
Event: Photonics East '99, 1999, Boston, MA, United States

Abstract

The feasibility of analyzing mixtures of spectrally similar analytes with low resolution mass spectrometers coupled with membrane introduction was studied. The performance of the multivariate calibration of an isometric ethyl benzene and p-xylene mixture remained essentially unchanged as the mass resolution degraded. The calibration performance also improved slightly as the data used for calibration decreased from the full mass spectra to only 12 or 18 fragment ions judiciously chosen by variable selection. The multivariate calibration and prediction for a more complex mixture of benzene and toluene only degraded slightly as the resolution decreased, while the result for the two isomers ethyl benzene and p-xylene got progressively worse. Depending on the variable selection algorithm and the number of fragment ions used, using only a select few ions for multivariate calibration and prediction gave results that were either similar to or slightly worse than results using the entire mass spectra. This paper demonstrates that mixture analysis performed with membrane introduction coupled to future miniature, low resolution mass spectrometers is possible.

Citation Download Citation

William P. Gardner, John H. Callahan, James E. Girard, and Ronald E. Shaffer "Multivariate mixture analysis using reduced-mass-resolution membrane introduction mass spectrometry and variable selection", Proc. SPIE 3856, Internal Standardization and Calibration Architectures for Chemical Sensors, (23 November 1999); https://doi.org/10.1117/12.371289

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available