Spec2Vec: Improved mass spectral similarity scoring through learning of structural relationships.

Spectral similarity is used as a proxy for structural similarity in many tandem mass spectrometry (MS/MS) based metabolomics analyses such as library matching and molecular networking. Although weaknesses in the relationship between spectral similarity scores and the true structural similarities have been described, little development of alternative scores has been undertaken. Here, we introduce Spec2Vec, a novel spectral similarity score inspired by a natural language processing algorithm-Word2Vec. Spec2Vec learns fragmental relationships within a large set of spectral data to derive abstract spectral embeddings that can be used to assess spectral similarities. Using data derived from GNPS MS/MS libraries including spectra for nearly 13,000 unique molecules, we show how Spec2Vec scores correlate better with structural similarity than cosine-based scores. We demonstrate the advantages of Spec2Vec in library matching and molecular networking. Spec2Vec is computationally more scalable allowing structural analogue searches in large databases within seconds.

Interactive Web-Based Visualization of Multidimensional Physical and Astronomical Data.

In this article, we propose expanding the use of scientific repositories such as Zenodo and HEP data, in particular, to better study multiparametric solutions of physical models. The implementation of interactive web-based visualizations enables quick and convenient reanalysis and comparisons of phenomenological data. To illustrate our point of view, we present some examples and demos for dark matter models, supersymmetry exclusions, and LHC simulations.

CT image segmentation of bone for medical additive manufacturing using a convolutional neural network.

BACKGROUND: The most tedious and time-consuming task in medical additive manufacturing (AM) is image segmentation. The aim of the present study was to develop and train a convolutional neural network (CNN) for bone segmentation in computed tomography (CT) scans. METHOD: The CNN was trained with CT scans acquired using six different scanners. Standard tessellation language (STL) models of 20 patients who had previously undergone craniotomy and cranioplasty using additively manufactured skull implants served as "gold standard" models during CNN training. The CNN segmented all patient CT scans using a leave-2-out scheme. All segmented CT scans were converted into STL models and geometrically compared with the gold standard STL models. RESULTS: The CT scans segmented using the CNN demonstrated a large overlap with the gold standard segmentation and resulted in a mean Dice similarity coefficient of 0.92 ±â€¯0.04. The CNN-based STL models demonstrated mean surface deviations ranging between -0.19 mm ±â€¯0.86 mm and 1.22 mm ±â€¯1.75 mm, when compared to the gold standard STL models. No major differences were observed between the mean deviations of the CNN-based STL models acquired using six different CT scanners. CONCLUSIONS: The fully-automated CNN was able to accurately segment the skull. CNNs thus offer the opportunity of removing the current prohibitive barriers of time and effort during CT image segmentation, making patient-specific AM constructs more accesible.