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The IAEA is currently coordinating a multi-year project to update the TRS-398 Code of Practice for the dosimetry of external beam radiotherapy based on standards of absorbed dose to water. One major aspect of the project is the determination of new beam quality correction factors, k(Q), for megavoltage photon beams consistent with developments in radiotherapy dosimetry and technology since the publication of TRS-398 in 2000. Specifically, all values must be based on, or consistent with, the key data of ICRU Report 90. Data sets obtained from Monte Carlo (MC) calculations by advanced users and measurements at primary standards laboratories have been compiled for 23 cylindrical ionization chamber types, consisting of 725 MC-calculated and 179 experimental data points. These have been used to derive consensus k(Q) values as a function of the beam quality index TPR20,10 with a combined standard uncertainty of 0.6%. Mean values of MC-derived chamber-specific fch

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We present an optimization of the toroidal self-organizing map (SOM) algorithm for the accurate visualization of hyperspectral data. This represents a significant advancement on our previous work, in which we demonstrated the use of toroidal SOMs for the visualization of time-of-flight secondary ion mass spectrometry (ToF-SIMS) imaging data. We have previously shown that the toroidal SOM can be used, unsupervised, to produce a multicolor similarity map of the analysis area, in which pixels with similar mass spectra are assigned a similar color. Here, we use an additional algorithm, relational perspective mapping (RPM), to produce more accurate visualizations of hyperspectral data. The SOM output is used as an input for the RPM algorithm, which is a nonlinear dimensionality reduction technique designed to produce a two-dimensional map of high-dimensional data. Using the topological information provided by the SOM, RPM provides complementary distance information. The result is a color scheme that more accurately reflects the local spectral distances between pixels in the data. We exemplify SOM-RPM using ToF-SIMS imaging data from a mouse tumor tissue section. The similarity maps produced are compared with those produced by two leading hyperspectral visualization techniques in the field of mass spectrometry imaging: t-distributed stochastic neighborhood embedding (t-SNE) and uniform manifold approximation and projection (UMAP). We evaluate the performance of each technique both qualitatively and quantitatively, investigating the correlations between distances in the models and distances in the data. SOM-RPM is demonstrably highly competitive with t-SNE and UMAP, according to our evaluations. Furthermore, the use of a neural network offers distinct advantages in data characterization, which we discuss. We also show how spectra extracted from regions of interest identified by SOM-RPM can be further analyzed using linear discriminant analysis for the validation and characterization of the surface chemistry.

Biofilm formation is a major cause of hospital-acquired infections. Research into biofilm-resistant materials is therefore critical to reduce the frequency of these events. Polymer microarrays offer a high-throughput approach to enable the efficient discovery of novel biofilm-resistant polymers. Herein, bacterial attachment and surface chemistry are studied for a polymer microarray to improve the understanding of Pseudomonas aeruginosa biofilm formation on a diverse set of polymeric surfaces. The relationships between time-of-flight secondary ion mass spectrometry (ToF-SIMS) data and biofilm formation are analyzed using linear multivariate analysis (partial least squares [PLS] regression) and a nonlinear self-organizing map (SOM). The SOM models revealed several combinations of fragment ions that are positively or negatively associated with bacterial biofilm formation, which are not identified by PLS. With these insights, a second PLS model is calculated, in which interactions between key fragments (identified by the SOM) are explicitly considered. Inclusion of these terms improved the PLS model performance and shows that, without such terms, certain key fragment ions correlated with bacterial attachment may not be identified. The chemical insights provided by the combination of PLS regression and SOM will be useful for the design of materials that support negligible pathogen attachment.

The advantages of applying multivariate analysis to mass spectrometry imaging (MSI) data have been thoroughly demonstrated in recent decades. The identification and visualization of complex relationships between pixels in a hyperspectral data set can provide unique insights into the underlying surface chemistry. It is now recognized that most MSI data contain nonlinear relationships, which has led to increased application of machine learning approaches. Previously, we exemplified the use of the self-organizing map (SOM), a type of artificial neural network, for analyzing time-of-flight secondary ion mass spectrometry (TOF-SIMS) hyperspectral images. Recently, we developed a novel methodology, SOM-relational perspective mapping (RPM), which incorporates the algorithm RPM to improve visualization of the SOM for 2D TOF-SIMS images. Here, we use SOM-RPM to characterize and interpret 3D TOF-SIMS depth profile data, voxel-by-voxel. An organic Irganox™ multilayer standard sample was depth profiled using TOF-SIMS, and SOM-RPM was used to create 3D similarity maps of the depth-profiled sample, in which the mass spectral similarity of individual voxels is modeled with color similarity. We used this similarity map to segment the data into spatial features, demonstrating that the unsupervised method meaningfully differentiated between Irganox-3114 and Irganox-1010 nanometer-thin multilayer films. The method also identified unique clusters at the surface associated with environmental exposure and sample degradation. Key fragment ions characteristic of each cluster were identified, tying clusters to their underlying chemistries. SOM-RPM has the demonstrable ability to reduce vast data sets to simple 3D visualizations that can be used for clustering data and visualizing the complex relationships within.