Inter-laboratory mass spectrometry dataset based on passive sampling of drinking water for non-target analysis

Non-target analysis (NTA) employing high-resolution mass spectrometry is a commonly applied approach for the detection of novel chemicals of emerging concern in complex environmental samples. NTA typically results in large and information-rich datasets that require computer aided (ideally automated) strategies for their processing and interpretation. Such strategies do however raise the challenge of reproducibility between and within different processing workflows. An effective strategy to mitigate such problems is the implementation of inter-laboratory studies (ILS) with the aim to evaluate different workflows and agree on harmonized/standardized quality control procedures. Here we present the data generated during such an ILS. This study was organized through the Norman Network and included 21 participants from 11 countries. A set of samples based on the passive sampling of drinking water pre and post treatment was shipped to all the participating laboratories for analysis, using one pre-defined method and one locally (i.e. in-house) developed method. The data generated represents a valuable resource (i.e. benchmark) for future developments of algorithms and workflows for NTA experiments

Deep Learning Applied to SEM Images for Supporting Marine Coralline Algae Classification

The classification of coralline algae commonly relies on the morphology of cells and reproductive structures, along with thallus organization, observed through Scanning Electron Microscopy (SEM). Nevertheless, species identification based on morphology often leads to uncertainty, due to their general plasticity. Evolutionary and environmental studies featured coralline algae for their ecological significance in both recent and past Oceans and need to rely on robust taxonomy. Research efforts towards new putative diagnostic tools have recently been focused on cell wall ultrastructure. In this work, we explored a new classification tool for coralline algae, using fine-tuning pretrained Convolutional Neural Networks (CNNs) on SEM images paired to morphological categories, including cell wall ultrastructure. We considered four common Mediterranean species, classified at genus and at the species level (Lithothamnion corallioides, Mesophyllum philippii, Lithophyllum racemus, Lithophyllum pseudoracemus). Our model produced promising results in terms of image classification accuracy given the constraint of a limited dataset and was tested for the identification of two ambiguous samples referred to as L. cf. racemus. Overall, explanatory image analyses suggest a high diagnostic value of calcification patterns, which significantly contributed to class predictions. Thus, CNNs proved to be a valid support to the morphological approach to taxonomy in coralline algae

Deep Learning Applied to SEM Images for Supporting Marine Coralline Algae Classification

The classification of coralline algae commonly relies on the morphology of cells and reproductive structures, along with thallus organization, observed through Scanning Electron Microscopy (SEM). Nevertheless, species identification based on morphology often leads to uncertainty, due to their general plasticity. Evolutionary and environmental studies featured coralline algae for their ecological significance in both recent and past Oceans and need to rely on robust taxonomy. Research efforts towards new putative diagnostic tools have recently been focused on cell wall ultrastructure. In this work, we explored a new classification tool for coralline algae, using fine-tuning pretrained Convolutional Neural Networks (CNNs) on SEM images paired to morphological categories, including cell wall ultrastructure. We considered four common Mediterranean species, classified at genus and at the species level (Lithothamnion corallioides, Mesophyllum philippii, Lithophyllum racemus, Lithophyllum pseudoracemus). Our model produced promising results in terms of image classification accuracy given the constraint of a limited dataset and was tested for the identification of two ambiguous samples referred to as L. cf. racemus. Overall, explanatory image analyses suggest a high diagnostic value of calcification patterns, which significantly contributed to class predictions. Thus, CNNs proved to be a valid support to the morphological approach to taxonomy in coralline algae

Consensus versus Individual QSARs in Classification: Comparison on a Large-Scale Case Study

ISSN:1549-9596ISSN:0095-2338ISSN:1520-514

NURA: A curated dataset of nuclear receptor modulators

ISSN:0041-008XISSN:1464-0333ISSN:1096-033

Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data

Mass spectrometry (MS) is widely used for the identification of chemical compounds by matching the experimentally acquired mass spectrum against a database of reference spectra. However, this approach suffers from a limited coverage of the existing databases causing a failure in the identification of a compound not present in the database. Among the computational approaches for mining metabolite structures based on MS data, one option is to predict molecular fingerprints from the mass spectra by means of chemometric strategies and then use them to screen compound libraries. This can be carried out by calibrating multi-task artificial neural networks from large datasets of mass spectra, used as inputs, and molecular fingerprints as outputs. In this study, we prepared a large LC-MS/MS dataset from an on-line open repository. These data were used to train and evaluate deep-learning-based approaches to predict molecular fingerprints and retrieve the structure of unknown compounds from their LC-MS/MS spectra. Effects of data sparseness and the impact of different strategies of data curing and dimensionality reduction on the output accuracy have been evaluated. Moreover, extensive diagnostics have been carried out to evaluate modelling advantages and drawbacks as a function of the explored chemical space

Parsimonious Optimization of Multitask Neural Network Hyperparameters

Neural networks are rapidly gaining popularity in chemical modeling and Quantitative Structure–Activity Relationship (QSAR) thanks to their ability to handle multitask problems. However, outcomes of neural networks depend on the tuning of several hyperparameters, whose small variations can often strongly affect their performance. Hence, optimization is a fundamental step in training neural networks although, in many cases, it can be very expensive from a computational point of view. In this study, we compared four of the most widely used approaches for tuning hyperparameters, namely, grid search, random search, tree-structured Parzen estimator, and genetic algorithms on three multitask QSAR datasets. We mainly focused on parsimonious optimization and thus not only on the performance of neural networks, but also the computational time that was taken into account. Furthermore, since the optimization approaches do not directly provide information about the influence of hyperparameters, we applied experimental design strategies to determine their effects on the neural network performance. We found that genetic algorithms, tree-structured Parzen estimator, and random search require on average 0.08% of the hours required by grid search; in addition, tree-structured Parzen estimator and genetic algorithms provide better results than random search

Expanding Antineoplastic Drugs Surface Monitoring Profiles: Enhancing of Zwitterionic Hydrophilic Interaction Methods

Antineoplastic drugs are a wide and heterogeneous group of substances that, as universally known, can cause highly severe toxic effects to whoever is exposed. From an occupational safety point of view, surface contaminations inside preparation and administration units are a growing issue and therefore require the development and implementation of sensible and fast monitoring methods. The unlikelihood of a unique all-embracing chromatography, able to correctly retain and separate each analyte led to the need to create an orthogonal normal phase analysis, which might be able to fill the gaps in the more common reversed-phase ones. An existing hydrophilic interaction method has thus been expanded to 6 other drugs and applied to real samples after an evaluation of its performances. The experimental data were then used to evaluate the possibility of estimating reliable relationships between the chromatographic retention and the chemical-structural features of the drugs under analysis