An Accelerated Background Subtraction Algorithm for Processing High-Resolution MS Data and its Application to Metabolite Identification

Abstract

Background: Metabolite identification without radiolabeled compound is often challenging because of interference of matrix-related components. Results: A novel and an effective background subtraction algorithm (A-BgS) has been developed to process high-resolution mass spectral data that can selectively remove matrix-related components. The use of a graphics processing unit with a multicore central processing unit enhanced processing speed several 1000-fold compared with a single central processing unit. A-BgS algorithm effectively removes background peaks from the mass spectra of biological matrices as demonstrated by the identification of metabolites of delavirdine and metoclopramide. Conclusion: The A-BgS algorithm is fast, user friendly and provides reliable removal of matrix-related ions from biological samples, and thus can be very helpful in detection and identification of in vivo and in vitro metabolites.

Keywords::

• A-BgS
• background subtraction
• matrix interference
• metabolite identification

Supplementary Data

Financial & competing interests disclosure

The authors M Shadid, S Chowdhury, J-T Wu and J Bolleddula are employees of Takeda Pharmaceuticals International Co. A Shah is a co-op student in the Drug Metabolism and Pharmacokinetics department at Takeda Pharmaceuticals International Co. V Shekar is a graduate student at the University of Massachusetts at Dartmouth and part of the work presented in this manuscript was generated during his internship at Takeda Pharmaceuticals International Co. The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed.

No writing assistance was utilized in the production of this manuscript.

Ethical conduct of research

Animal studies were conducted under the standards recommended by Guide for the Care and Use of Laboratory Animals (Institute of Laboratory Animal Resources, 1996) and were approved by IACUC (Institutional Animal Care and Use Committee).

Notes

^†Scaling factor is an arbitrary number chosen from a range of 10 to 100 to ensure the matrix ions are subtracted.