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Deep Learning-based MSMS Spectra Reduction in Support of Running Multiple Protein Search Engines on Cloud.

ABSTRACT: The diversity of the available protein search engines with respect to the utilized matching algorithms, the low overlap ratios among their results and the disparity of their coverage encourage the community of proteomics to utilize ensemble solutions of different search engines. The advancing in cloud computing technology and the availability of distributed processing clusters can also provide support to this task. However, data transferring and results' combining, in this case, could be the major bottleneck. The flood of billions of observed mass spectra, hundreds of Gigabytes or potentially Terabytes of data, could easily cause the congestions, increase the risk of failure, poor performance, add more computations' cost, and waste available resources. Therefore, in this study, we propose a deep learning model in order to mitigate the traffic over cloud network and, thus reduce the cost of cloud computing. The model, which depends on the top 50 intensities and their m/z values of each spectrum, removes any spectrum which is predicted not to pass the majority voting of the participated search engines. Our results using three search engines namely: pFind, Comet and X!Tandem, and four different datasets are promising and promote the investment in deep learning to solve such type of Big data problems.

SUBMITTER: Maabreh M

PROVIDER: S-EPMC8382039 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Mass spectrometry data is one of the key sources of information in many workflows in medicine and across the life sciences. Mass fragmentation spectra are generally considered to be characteristic signatures of the chemical compound they originate from, yet the chemical structure itself usually cannot be easily deduced from the spectrum. Often, spectral similarity measures are used as a proxy for structural similarity but this approach is strongly limited by a generally poor correlation between both metrics. Here, we propose MS2DeepScore: a novel Siamese neural network to predict the structural similarity between two chemical structures solely based on their MS/MS fragmentation spectra. Using a cleaned dataset of > 100,000 mass spectra of about 15,000 unique known compounds, we trained MS2DeepScore to predict structural similarity scores for spectrum pairs with high accuracy. In addition, sampling different model varieties through Monte-Carlo Dropout is used to further improve the predictions and assess the model's prediction uncertainty. On 3600 spectra of 500 unseen compounds, MS2DeepScore is able to identify highly-reliable structural matches and to predict Tanimoto scores for pairs of molecules based on their fragment spectra with a root mean squared error of about 0.15. Furthermore, the prediction uncertainty estimate can be used to select a subset of predictions with a root mean squared error of about 0.1. Furthermore, we demonstrate that MS2DeepScore outperforms classical spectral similarity measures in retrieving chemically related compound pairs from large mass spectral datasets, thereby illustrating its potential for spectral library matching. Finally, MS2DeepScore can also be used to create chemically meaningful mass spectral embeddings that could be used to cluster large numbers of spectra. Added to the recently introduced unsupervised Spec2Vec metric, we believe that machine learning-supported mass spectral similarity measures have great potential for a range of metabolomics data processing pipelines.

Dataset Information

Deep Learning-based MSMS Spectra Reduction in Support of Running Multiple Protein Search Engines on Cloud.

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