Staff information

PNNL Publications

2025

• Metz T.O., C.H. Chang, V. Gautam, A. Anjum, S. Tian, F. Wang, and S.M. Colby, et al. 2025. "Introducing ‘identification probability’ for automated and transferable assessment of metabolite identification confidence in metabolomics and related studies." Analytical Chemistry 97, no. 1:1-11. PNNL-SA-202006. doi:10.1021/acs.analchem.4c04060

2024

• Ross D.H., H.D. Bhotika, X. Zheng, R.D. Smith, K.E. Burnum-Johnson, and A. Bilbao. 2024. "Computational tools and algorithms for ion mobility spectrometry-mass spectrometry." Proteomics 24, no. 12-13:Art. No. 2200436. PNNL-SA-192094. doi:10.1002/pmic.202200436
• Ross D.H., J. Lee, Y. Gao, A.L. Hollerbach, A. Bilbao, T. Shi, and Y.M. Ibrahim, et al. 2024. "Evaluation of a Reference-Free Collision Cross Section Calibration Strategy for Proteomics Using SLIM-based High-Resolution Ion Mobility Spectrometry- Mass Spectrometry." Journal of the American Society for Mass Spectrometry 35, no. 7:1539-1549. PNNL-SA-197876. doi:10.1021/jasms.4c00141
• Zheng X., D.H. Ross, E.L. Bredeweg, J.G. Eder, D.J. Orton, M.C. Burnet, and J.E. Kyle, et al. 2024. "A deep learning-guided automated workflow in LipidOz for detailed characterization of fungal fatty acid unsaturation by ozonolysis." Journal of Mass Spectrometry 59, no. 9:e5078. PNNL-SA-197836. doi:10.1002/jms.5078

2023

• Ross D.H., A. Bilbao, J. Lee, and X. Zheng. 2023. "mzapy: An Open-Source Python Library Enabling Efficient Extraction and Processing of Ion Mobility Spectrometry-Mass Spectrometry Data in the MZA File Format." Analytical Chemistry 2023, 95, no. 25:9428-9431. PNNL-SA-177972. doi:10.1021/acs.analchem.3c01653
• Ross D.H., A. Bilbao, R.D. Smith, and X. Zheng. 2023. "Ion Mobility Spectrometry-Mass Spectrometry for High-Throughput Analysis." In High-Throughput Mass Spectrometry in Drug Discovery, edited by C. Liu and H. Zhang. 183-213. Hoboken, New Jersey:John Wiley & Sons, Inc. PNNL-SA-177811. doi:10.1002/9781119678496.ch6
• Ross D.H., J. Guo, A. Bilbao, T. Huan, R.D. Smith, and X. Zheng. 2023. "Evaluating Software Tools for Lipid Identification from Ion Mobility Spectrometry-Based Lipidomics Data." Molecules 28, no. 8:Art. No. 3483. PNNL-SA-183061. doi:10.3390/molecules28083483
• Ross D.H., J. Lee, A. Bilbao, D.J. Orton, J.G. Eder, M.C. Burnet, and B. Kaiser, et al. 2023. "LipidOz Enables Automated Elucidation of Lipid Carbon-Carbon Double Bond Positions from Ozone-Induced Dissociation Mass Spectrometry Data." Communications Chemistry 6. PNNL-SA-180930. doi:10.1038/s42004-023-00867-9