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Update logs:
2024-12-13
1) We found critical problem in building network between samples, pls recalculate the network if you used this function.
2) Fixing problems in creating network if considering D and Cl elements.
2024-12-03
1) Update for constructing directed PMD network.
2024-11-18
1) Update formula difference filtering in creating PMD network for single sample.
2) Update the function to combine formula assigned and compound annotated datasets, new function to visualize the molecule structure in 'extracting subnetwork'.
2024-11-7
1) Fixing bugs and optimizing the function for ploting figures in 'Other plots' of 'Formula Composition'
2024-10-1
1) Update homologue series filtering and visualization based on KMD and PMD analysis.
2024-9-19
1) Add function for calculating Chemo-diversity indices.
2024-9-7
1) Some update on 'machine learning' part, for example, merge of samples for avoiding lable conflicts.
2024-9-4
1) Improving user experience without crashing even meeting errors.
2024-8-19
1) Supporting Formularity assigned formula results and users' own datasets.
2) Other update to improve the performance.
2024-8-13:
1) Update and optimize the functions for creating transformation heatmap according to multi networks.
2024-7-29
1) Update user-defined mass error for building PMD network of single sample.
2024-7-25
1) Update Coconut NOM database for mapping NOM compounds.
2) Fixing new bugs in using search function of datatable.
2024-7-16
1) Network based DBP precusor screening is updated.
2) Problems in downloading network html file are fixed.
2024-7-2
1) Update ChEBI database for mapping metabolites.
2) Fixing bugs for displaying Van Krevelen figures, biochemical pie chart, etc.
3) Fixing crash problems for building PFASs PMD network at high mass errors.
You may find some examples for using MoleTrans according to our works, and pls cite the relevant work:
[1] Jibao Liu, Bei Zhang, Qing-Long Fu*, et al, 2025. MoleTrans: Browser-Based Webtool for Postanalysis on Molecular Chemodiversity
and Transformation of Dissolved Organic Matters via FT-ICR MS, Environmental Science & Technology Letters.
[2] Liu Jibao, Wang Chenlu, Hao Zhineng, Kondo Gen, Fujii Manabu*, Fu Qing-long, Wei Yuansong*, 2023.
Comprehensive Understanding of DOM Reactivity in Anaerobic Fermentation of Persulfate-Pretreated Sewage Sludge
via FT-ICR Mass Spectrometry and Reactomics Analysis, Water Research, 229, 119488.
[3] Dhimas Dwinandha, Mohamed Elsamadony, Rongjun Gao, Qing-Long Fu, Jibao Liu*, and Manabu Fujii*, 2024.
Interpretable Machine Learning and Reactomics Assisted Isotopically Labeled FT-ICR-MS for Exploring the Reactivity
and Transformation of Natural Organic Matter during Ultraviolet Photolysis, Environmental Science & Technology, 58(1), 816-825.
[4] Bei Zhang, Jibao Liu*, et al, 2025. Accurate detection and high throughput profiling of unknown PFAS transformation
products for elucidating degradation pathways, Water Reseaerch, 282, 123645.
[5] Jibao Liu, Ning Wang, Manabu Fujii, Zhen Bao, Jinyi Wei, Zhineng Hao, and others, 2023.
Insights into the Roles of DOM in Humification during Sludge Composting : Comprehensive Chemoinformatic Analysis
Using FT-ICR Mass Spectrometry, Chemical Engineering Journal, 475, 146024.
[6] Jibao Liu, Chenlu Wang, et al, 2024.
Thermodynamics and explainable machine learning assist in interpreting biodegradability of dissolved organic matter
in sludge anaerobic digestion with thermal hydrolysis, Bioresource Technology, 412, 131382.
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