Advances in pre-processing and model generation for mass spectrometric data analysis

The analysis of complex signals as obtained by mass spectrometric measurements is complicated and needs an appropriate representation of the data. Thereby the kind of preprocessing, feature extraction as well as the used similarity measure are of particular importance. Focusing on biomarker analysis and taking the functional nature of the data into account this task is even more complicated. A new mass spectrometry tailored data preprocessing is shown, discussed and analyzed in a clinical proteom study compared to a standard setting

Advanced metric adaptation in Generalized LVQ for classification of mass spectrometry data

Metric adaptation constitutes a powerful approach to improve the performance of prototype based classication schemes. We apply extensions of Generalized LVQ based on different adaptive distance measures in the domain of clinical proteomics. The Euclidean distance in GLVQ is extended by adaptive relevance vectors and matrices of global or local influence where training follows a stochastic gradient descent on an appropriate error function. We compare the performance of the resulting learning algorithms for the classification of high dimensional mass spectrometry data from cancer research. High prediction accuracies can be obtained by adapting full matrices of relevance factors in the distance measure in order to adjust the metric to the underlying data structure. The easy interpretability of the resulting models after training of relevance vectors allows to identify discriminative features in the original spectra

Fuzzy classification with distance-based depth prototypes: High-dimensional unsupervised and/or supervised problems

Supervised and unsupervised classification is crucial in many areas where different types of data sets are common, such as biology, medicine, or industry, among others. A key consideration is that some units are more typical of the group they belong to than others. For this reason, fuzzy classification approaches are necessary. In this paper, a fuzzy supervised classification method, which is based on the construction of prototypes, is proposed. The method obtains the prototypes from an objective function that includes label information and a distance-based depth function. It works with any distance and it can deal with data sets of a wide nature variety. It can further be applied to data sets where the use of Euclidean distance is not suitable and to high-dimensional data (data sets in which the number of features is larger than the number of observations , often written as ). In addition, the model can also cope with unsupervised classification, thus becoming an interesting alternative to other fuzzy clustering methods. With synthetic data sets along with high-dimensional real biomedical and industrial data sets, we demonstrate the good performance of the supervised and unsupervised fuzzy proposed procedures.This research was partially supported: II by the Spanish ‘Ministerio de Economia y Competitividad’ (PID2019-106942RB-C31). CA by grant 2021SGR01421 (GRBIO) from the Departament de Economia i Coneixement de la Generalitat de Catalunya, Spain. II, CA and BS by the Spanish ‘Ministerio de Economia Competitividad’ (PID2021-122402OB-C21)

Fuzzy classification with distance-based depth prototypes: High-dimensional unsupervised and/or supervised problems

Supervised and unsupervised classification is crucial in many areas where different types of data sets are common, such as biology, medicine, or industry, among others. A key consideration is that some units are more typical of the group they belong to than others. For this reason, fuzzy classification approaches are necessary. In this paper, a fuzzy supervised classification method, which is based on the construction of prototypes, is proposed. The method obtains the prototypes from an objective function that includes label information and a distance-based depth function. It works with any distance and it can deal with data sets of a wide nature variety. It can further be applied to data sets where the use of Euclidean distance is not suitable and to high-dimensional data (data sets in which the number of features is larger than the number of observations , often written as >> ). In addition, the model can also cope with unsupervised classification, thus becoming an interesting alternative to other fuzzy clustering methods. With synthetic data sets along with high-dimensional real biomedical and industrial data sets, we demonstrate the good performance of the supervised and unsupervised fuzzy proposed procedures