A UK-based ground truth data set of GCMS analysed ignitable liquid samples - a template for making chromatographic data accessible as an open source data set.

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.

Source Determination of Red Gel Pen Inks using Raman Spectroscopy and Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy combined with Pearson's Product Moment Correlation Coefficients and Principal Component Analysis.

The potential combination of two nondestructive techniques, that is, Raman spectroscopy (RS) and attenuated total reflectance-fourier transform infrared (ATR-FTIR) spectroscopy with Pearson's product moment correlation (PPMC) coefficient (r) and principal component analysis (PCA) to determine the actual source of red gel pen ink used to write a simulated threatening note, was examined. Eighteen (18) red gel pens purchased from Japan and Malaysia from November to December 2014 where one of the pens was used to write a simulated threatening note were analyzed using RS and ATR-FTIR spectroscopy, respectively. The spectra of all the red gel pen inks including the ink deposited on the simulated threatening note gathered from the RS and ATR-FTIR analyses were subjected to PPMC coefficient (r) calculation and principal component analysis (PCA).

Classification and source determination of medium petroleum distillates by chemometric and artificial neural networks: a self organizing feature approach.

Three different medium petroleum distillate (MPD) products (white spirit, paint brush cleaner, and lamp oil) were purchased from commercial stores in Glasgow, Scotland. Samples of 10, 25, 50, 75, 90, and 95% evaporated product were prepared, resulting in 56 samples in total which were analyzed using gas chromatography-mass spectrometry. Data sets from the chromatographic patterns were examined and preprocessed for unsupervised multivariate analyses using principal component analysis (PCA), hierarchical cluster analysis (HCA), and a self organizing feature map (SOFM) artificial neural network.

Application of unsupervised chemometric analysis and self-organizing feature map (SOFM) for the classification of lighter fuels.

A variety of lighter fuel samples from different manufacturers (both unevaporated and evaporated) were analyzed using conventional gas chromatography-mass spectrometry (GC-MS) analysis. In total 51 characteristic peaks were selected as variables and subjected to data preprocessing prior to subsequent analysis using unsupervised chemometric analysis (PCA and HCA) and a SOFM artificial neural network. The results obtained revealed that SOFM acted as a powerful means of evaluating and linking degraded ignitable liquid sample data to their parent unevaporated liquids.