Surface Adsorbed Antibody Characterization Using ToF-SIMS with Principal Component Analysis and Artificial Neural Networks

• Published in: Langmuir Vol. 32; no. 34; pp. 8717 - 8728
• Main Authors: Welch, Nicholas G, Madiona, Robert M. T, Payten, Thomas B, Jones, Robert T, Brack, Narelle, Muir, Benjamin W, Pigram, Paul J
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 30.08.2016
• Subjects: Interface Components: Nanops, Colloids, Emulsions, Surfactants, Proteins, Polymers
• ISSN: 0743-7463; 1520-5827
• DOI: 10.1021/acs.langmuir.6b02312

Artificial neural networks (ANNs) form a class of powerful multivariate analysis techniques, yet their routine use in the surface analysis community is limited. Principal component analysis (PCA) is more commonly employed to reduce the dimensionality of large data sets and highlight key characteristics. Herein, we discuss the strengths and weaknesses of PCA and ANNs as methods for investigation and interpretation of a complex multivariate sample set. Using time-of-flight secondary ion mass spectrometry (ToF-SIMS) we acquired spectra from an antibody and its proteolysis fragments with three primary-ion sources to obtain a panel of 72 spectra and a characteristic peak list of 775 fragment ions. We describe the use of ANNs as a means to interpret the ToF-SIMS spectral data, highlight the optimal neural network design and computational parameters, and discuss the technique limitations. Further, employing Bi3 + as the primary-ion source, ANNs can accurately classify antibody fragments from the parent antibody based on ToF-SIMS spectra.