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Controlled drug samples are normally chemically analysed to determine their identity and in some cases, their purity. There are also circumstances where a more broad chemical characterisation of drug samples may also be required. This involves investigating the chemical impurities that may be present in a drug sample as a consequence of their synthesis. This impurity or drug profiling can be derived from drugs which are synthesised chemically or extracted from plant materials and then modified chemically. Impurity profiling can provide some insight into the synthetic methods used and sometimes the starting chemicals used. We report on the data generated from repetitive (n=18) synthesis of ecstasy (methylenedioxymethylamphetamine or MDMA) made by three different synthetic methods. Each data sample is expressed in multiple formats.This article uses the template for publishing GCMS data provided in Miller et al.(2022)[1]. The template provides a robust and systematic approach to organise GCMS data that is both useful for practitioners and amenable for automated data manipulation by data scientists.

Fire debris is often recovered as part of a fire scene investigation to determine whether an ignitable liquid might be present which may be evidence of a deliberate fire. The analysis of fire debris produces chromatograms that a forensic chemist uses to determine whether or not an ignitable liquid may be present. Currently there are very few publicly available data sets that can be used for training and statistical modelling in this area. The data set in this paper has been prepared with these two applications in mind and covers a wide range of ignitable liquids available in the UK. We created a data set of 35 ignitable liquids including petrol (gasoline), light, medium and heavy petroleum distillates (i.e diesel) from several retailers. Each ignitable liquid was systematically evaporated to produce six additional samples. Each sample was repetitively analysed to provide an overall data set of 751 analytical outputs (including chromatograms). Each data sample is expressed in multiple formats and the metadata containing any data used in the production of the samples is included. The folder and file names are designed to avoid misplacements and to manipulate folders and files systematically using computer code.

Abstract: In this study, we introduce a new design methodology of granular-oriented self-organizing Hybrid Fuzzy polynomial neural networks (HFPNN) that is based on multi-layer perceptron with context-based polynomial neurons (CPNs) or polynomial neurons (PNs). In contrast to the typical architectures encountered in polynomial neural networks (PNN), our main objective is to develop a design strategy of HFPNN as follows: (a) The first layer of the proposed network consists of context-based polynomial neuron (CPN). Here CPN is fully reflective of the structure encountered in numeric data which are granulated with the aid of context-based fuzzy c-means (C-FCM) clustering method. The context-based clustering supporting the design of information granules is completed in the space of the input data (input variables) while the formation of the clusters here is guided by a collection of some predefined fuzzy sets (so-called contexts) specified in the output space. (b) The proposed design procedure being applied to each layer of HFPNN leads to the selection of the preferred nodes of the network (CPNs or PNs) whose local characteristics (such as the number of contexts, the number of clusters, a collection of the specific subset of input variables, and the order of the polynomial) can be easily adjusted. These options contribute to the flexibility as well as simplicity and compactness of the resulting architecture of the network. For the evaluation of the performance of the proposed HFPNN, we use well-known machine learning data coming from the machine learning repository. [Copyright &y& Elsevier]

Abstract: In this study, we introduce a new design methodology of fuzzy radial basis function-based polynomial neural networks. In many cases, these models do not come with capabilities to deal with granular information. With this regard, fuzzy sets offer several interesting and useful opportunities. This study presents the development of fuzzy radial basis function-based neural networks augmented with virtual input variables. The performance of the proposed category of models is quantified through a series of experiments, in which we use two machine learning data sets and two publicly available software development effort data. [Copyright &y& Elsevier]