Detecting 2D NMR Signals Using Mask RCNN

Hadeel Alghamdi; Alexei Lisitsa; Igor Barsukov; Rudi Grosman

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Paper

Detecting 2D NMR Signals Using Mask RCNN

Topics: Industrial Applications of AI; Machine Learning; Neural Networks

In Proceedings of the 15th International Conference on Agents and Artificial Intelligence - Volume 3: ICAART, 940-947, 2023 , Lisbon, Portugal

Authors: Hadeel Alghamdi ¹ ; Alexei Lisitsa ¹ ; Igor Barsukov ² and Rudi Grosman ²

Affiliations: ¹ Computer Science , University of Liverpool, U.K. ; ² Biochemistry & Systems Biology, University of Liverpool, U.K.

Keyword(s): NMR Spectre Analysis, Peak Detection, Mask R-CNN.

Abstract: Picking peaks in two-dimensional Nuclear Magnetic Resonance (NMR) spectra has been a critical research problem and a very time-consuming important step in further analyses of NMR biological molecular systems. Here, we implemented machine learning approach for peak detection and segmentation using machine learning framework Mask R-CNN.The model was trained on a large number of synthetic spectra of known configurations, and we show that our model demonstrates promising results up to 0.93 accuracy. We implemented uniform scaling on the data matrix during training to further improve detection to achieve 10.17% FPs and 1.7% FNs rate. We show the utility of Mask R-CNN on NMR spectra where the data range plays an important role in peak detection.

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Paper citation in several formats:

Alghamdi, H.; Lisitsa, A.; Barsukov, I. and Grosman, R. (2023). Detecting 2D NMR Signals Using Mask RCNN. In Proceedings of the 15th International Conference on Agents and Artificial Intelligence - Volume 3: ICAART; ISBN 978-989-758-623-1; ISSN 2184-433X, SciTePress, pages 940-947. DOI: 10.5220/0011804700003393

@conference{icaart23,
author={Hadeel Alghamdi. and Alexei Lisitsa. and Igor Barsukov. and Rudi Grosman.},
title={Detecting 2D NMR Signals Using Mask RCNN},
booktitle={Proceedings of the 15th International Conference on Agents and Artificial Intelligence - Volume 3: ICAART},
year={2023},
pages={940-947},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0011804700003393},
isbn={978-989-758-623-1},
issn={2184-433X},
}

TY - CONF

JO - Proceedings of the 15th International Conference on Agents and Artificial Intelligence - Volume 3: ICAART
TI - Detecting 2D NMR Signals Using Mask RCNN
SN - 978-989-758-623-1
IS - 2184-433X
AU - Alghamdi, H.
AU - Lisitsa, A.
AU - Barsukov, I.
AU - Grosman, R.
PY - 2023
SP - 940
EP - 947
DO - 10.5220/0011804700003393
PB - SciTePress