Strategies for MCR image analysis of large hyperspectral data-sets

Polymer microarrays are a key enabling technology for high throughput materials discovery. In this study, multivariate image analysis, specifically multivariate curve resolution (MCR), is applied to the hyperspectral time of flight secondary ion mass spectroscopy (ToF-SIMS) data from eight individual microarray spots. Rather than analysing the data individually, the data-sets are collated and analysed as a single large data-set. Desktop computing is not a practical method for undertaking MCR analysis of such large data-sets due to the constraints of memory and computational overhead. Here, a distributed memory High-Performance Computing facility (HPC) is used. Similar to what is achieved using MCR analysis of individual samples, the results from this consolidated data-set allow clear identification of the substrate material; furthermore, specific chemistries common to different spots are also identified. The application of the HPC facility to the MCR analysis of ToF-SIMS hyperspectral data-sets demonstrates a potential methodology for the analysis of macro-scale data without compromising spatial resolution (data ‘binning’). Copyright © 2012 John Wiley & Sons, Ltd.

[1]  M. Wagner.  Degradation of poly(acrylates) under SF5+ primary ion bombardment studied using time‐of‐flight secondary ion mass spectrometry. 1. Effect of main chain and pendant methyl groups , 2005 .

[2]  Daniel G. Anderson,et al.  Nanoliter-scale synthesis of arrayed biomaterials and application to human embryonic stem cells , 2004, Nature Biotechnology.

[3]  Robert Langer,et al.  High Throughput Surface Characterisation of a Combinatorial Material Library , 2007 .

[4]  R. Misra,et al.  Biomaterials , 2008 .

[5]  Daniel G. Anderson,et al.  Polymers with hydro-responsive topography identified using high throughput AFM of an acrylate microarray. , 2011, Soft matter.

[6]  Robert Langer,et al.  Polymer surface functionalities that control human embryoid body cell adhesion revealed by high throughput surface characterization of combinatorial material microarrays. , 2010, Biomaterials.

[7]  R Core Team,et al.  R: A language and environment for statistical computing. , 2014 .

[8]  Ying Mei,et al.  Combinatorial Development of Biomaterials for Clonal Growth of Human Pluripotent Stem Cells , 2010, Nature materials.

[9]  Robert Langer,et al.  High throughput methods applied in biomaterial development and discovery. , 2010, Biomaterials.

[10]  P. Conway,et al.  The Evolution of Pd ∕ Sn Catalytic Surfaces in Electroless Copper Deposition , 2011 .

[11]  M. Alexander,et al.  Surface characterization of carbohydrate microarrays. , 2010, Langmuir : the ACS journal of surfaces and colloids.

[12]  Mark Bradley,et al.  Colonising new frontiers—microarrays reveal biofilm modulating polymers , 2011 .

[13]  Mischa Zelzer,et al.  Picoliter water contact angle measurement on polymers. , 2007, Langmuir : the ACS journal of surfaces and colloids.

[14]  Andrew L. Hook,et al.  ToF-SIMS analysis of chemical heterogenities in inkjet micro-array printed drug/polymer formulations , 2012, Journal of Materials Science: Materials in Medicine.

[15]  Mark Bradley,et al.  Polymer microarrays for cellular adhesion. , 2006, Chemical communications.

[16]  S. Wereley,et al.  Soft Matter , 2014 .

[17]  Andrew L. Hook,et al.  High throughput discovery of thermo-responsive materials using water contact angle measurements and time-of-flight secondary ion mass spectrometry , 2012, Surface and interface analysis : SIA.

[18]  S. Sukumaran,et al.  Cellulose , 1924, Science.

[19]  M. Alexander,et al.  Characterisation of amino acid modified cellulose surfaces using ToF-SIMS and XPS , 2010 .

[20]  Nicolas H Voelcker,et al.  Surface plasmon resonance imaging of polymer microarrays to study protein-polymer interactions in high throughput. , 2009, Langmuir : the ACS journal of surfaces and colloids.

[21]  M. Alexander,et al.  TOF-SIMS analysis of a 576 micropatterned copolymer array to reveal surface moieties that control wettability. , 2008, Analytical chemistry.