Weimin Liu

Geochemist | Cheminformatician

Summary

Interdisciplinary geochemist and data scientist using molecular fingerprints to trace (bio)geochemical processes in modern oceans, recent sediments, and ancient reservoirs. By applying targeted and untargeted cheminformatics, I transform complex geochemical data into new insights on Earth’s inner workings.

Targets of My Study:

I investigate a diverse range of biomarkers to reconstruct (bio)geochemical processes:

Intact polar lipids: Cellular building blocks used to trace microbial communities and their interactions with their environments.
Monosaccharide anhydrides and polycyclic aromatic hydrocarbons: Wildfire-derived compounds employed to reconstruct past fire activities.
Fatty acids and other polar compounds in biodegraded oils: Indicators used to determine the severity of biodegradation.
Hydrocarbons (e.g., n-alkanes, steranes, hopanes): Applied to trace the source of crude oils and assess the extent of secondary alteration, including thermal alteration and biodegradation.

My recent interest focuses on utilizing comprehensive molecular fingerprinting, encompassing multiple classes of biomarkers, to reconstruct relevant (bio)geochemical processes, often employing methods such as co-occurrence network analysis.

Analytical Techniques:

In addition to standard techniques like GC, GC/MS, and LC/MS, I primarily focus on:

Mass Spectrometry Imaging (MSI): When applied to sediments, MSI achieves μm-scale spatial resolution in molecular composition changes, enabling high-temporal resolution reconstruction of paleoclimate in laminated sediments.
Fourier Transform Ion Cyclotron Resonance Mass Spectrometry (FT-ICR MS): A powerful mass spectrometry technique providing exceptionally high mass resolution and accuracy for molecular measurements.

By combining the high-temporal resolution and rich molecular features obtained from these advanced techniques with other contextual information, I aim to develop machine learning models capable of "predicting" past environmental events and conditions.

Research Experience

Postdoctoral Researcher

MARUM, University of Bremen, Bremen, Germany

March, 2021 – Present

Contributed to establishing Cheminformatics expertise within the Cluster of Excellence “The Ocean Floor – Earth's Uncharted Interface”.
Developed user-friendly software for streamlined analysis of mass spectrometry imaging data from sediments.

Education

Ph.D. in Geochemistry

Guangzhou Institute of Geochemistry, Chinese Academy of Sciences, China

January, 2021

Bachelor in Geochemistry

Nanjing University, China

July, 2015

Publications

Untargeted Organic Molecular Analysis
- Intact polar lipids in the oceans:
  W Liu, HC Holm, JS Lipp, HF Fredricks, BAS Van Mooy, KU Hinrichs (2025). Unraveling plankton adaptation in global oceans through the untargeted analysis of lipidomes. Science Advances 11 (21), eads4605. DOI: 10.1126/sciadv.ads4605
- Mass spectrometry imaging of sediments:
  W Liu, S Alfken, L Wörmer, JS Lipp, KU Hinrichs (2022). Hidden molecular clues in marine sediments revealed by untargeted mass spectrometry imaging. Frontiers in Earth Science 10, 931157. DOI: 10.3389/feart.2022.931157
Transformation of Fossil Polar Molecules
- Diagenesis of polar organic sulfur compounds:
  W Liu, Y Liao, Q Shi, CS Hsu, B Jiang, P Peng (2018). Origin of polar organic sulfur compounds in immature crude oils revealed by ESI FT-ICR MS. Organic Geochemistry 121, 36-47. DOI: 10.1016/j.orggeochem.2018.04.003
- Biodegradation of polar crude oil fractions:
  W Liu, Y Liao, Y Pan, B Jiang, Q Zeng, Q Shi, CS Hsu (2018). Use of ESI FT–ICR MS to investigate molecular transformation in simulated aerobic biodegradation of a sulfur-rich crude oil. Organic Geochemistry 123, 17-26. DOI: 10.1016/j.orggeochem.2018.06.003
  B Jiang, W Liu, Y Liao, P Peng (2024). Molecular transformations of heteroatomic organic compounds in crude oils caused by biodegradation and subsequent thermal maturation: Insights from ESI FT-ICR MS. Organic Geochemistry 188, 104741. DOI: 10.1016/j.orggeochem.2024.104741
Impact of Complex Alterations in Oil Reservoirs
- Conventional biomarkers:
  W Liu, Y Liao, C Jiang, Y Pan, Y Huang, X Wang, Y Wang, P Peng (2022). Superimposed secondary alteration of oil reservoirs. Part II: The characteristics of biomarkers under the superimposed influences of biodegradation and thermal alteration. Fuel 307, 121721. DOI: 10.1016/j.fuel.2021.121721
- Gas generation potential:
  Y Liao, W Liu, Y Pan, X Wang, Y Wang, P Peng (2020). Superimposed secondary alteration of oil reservoirs. Part I: Influence of biodegradation on the gas generation behavior of crude oils. Organic Geochemistry 142, 103965. DOI: 10.1016/j.orggeochem.2019.103965

Softwares

msiAlign: GUI software to process data from sedimentary mass spectrometry imaging data.
msi_feature_extraction: A tool for the untargeted analysis of sedimentary mass spectrometry imaging data.
polaris: A GUI application to process data from FT-ICR MS.

Skills

Technical Skills:

Biomarker analysis (fossil lipids/intact polar lipids)
Mass spectrometry imaging, FT-ICR MS
Big data analysis

Software & Programming:

Python
R

Languages:

Chinese (Native/Fluent)
English (Proficient)
German (Intermediate, B1)