Malm, L., Liigand, J., Aalizadeh, R., Alygizakis, N., Ng, K., Fro̷kjær, E. E., Nanusha, M. Y., Hansen, M., Plassmann, M., Bieber, S., Letzel, T., Balest, L., Abis, P. P., Mazzetti, M., Kasprzyk-Hordern, B., Ceolotto, N., Kumari, S., Hann, S., Kochmann, S., ... Kruve, A. (2024). Quantification Approaches in Non-Target LC/ESI/HRMS Analysis: An Interlaboratory Comparison. Analytical Chemistry, 96(41), 16109-16474. https://doi.org/10.1021/acs.analchem.4c02902
Sadia, M., Boudguiyer, Y., Helmus, R., Seijo, M., Praetorius, A., & Samanipour, S. (2024). A stochastic approach for parameter optimization of feature detection algorithms for non-target screening in mass spectrometry. Analytical and Bioanalytical Chemistry. Advance online publication. https://doi.org/10.1007/s00216-024-05425-3
de Baat, M. L., Narain, D. M., de Weert, J., Giesen, D., Beeltje, H., Hamers, T., Helmus, R., de Voogt, P., & Kraak, M. H. S. (2024). Passive sampler housing and sorbent type determine aquatic micropollutant adsorption and subsequent bioassay responses. Environmental Pollution, 357, Article 124488. https://doi.org/10.1016/j.envpol.2024.124488
2023
Aurich, D., Diderich, P., Helmus, R., & Schymanski, E. L. (2023). Non-target screening of surface water samples to identify exposome-related pollutants: a case study from Luxembourg. Environmental Sciences Europe, 35, Article 94. https://doi.org/10.1186/s12302-023-00805-5[details]
Dong, Y., Das, S., Parsons, J. R., Praetorius, A., de Rijke, E., Helmus, R., Slootweg, J. C., & Jansen, B. (2023). Simultaneous detection of pesticides and pharmaceuticals in three types of bio-based fertilizers by an improved QuEChERS method coupled with UHPLC-q-ToF-MS/MS. Journal of Hazardous Materials, 458, Article 131992. https://doi.org/10.1016/j.jhazmat.2023.131992[details]
Sadia, M., Nollen, I., Helmus, R., ter Laak, T. L., Béen, F., Praetorius, A., & van Wezel, A. P. (2023). Occurrence, Fate, and Related Health Risks of PFAS in Raw and Produced Drinking Water. Environmental Science and Technology, 57(8), 3062-3074. https://doi.org/10.1021/acs.est.2c06015[details]
Helmus, R., van de Velde, B., Brunner, A. M., ter Laak, T. L., van Wezel, A. P., & Schymanski, E. L. (2022). patRoon 2.0: Improved non-target analysis workflows including automated transformation product screening. The Journal of Open Source Software, 7(71), Article 4029. https://doi.org/10.21105/joss.04029[details]
Narain-Ford, D. M., van Wezel, A. P., Helmus, R., Dekker, S. C., & Bartholomeus, R. P. (2022). Soil self-cleaning capacity: Removal of organic compounds during sub-surface irrigation with sewage effluent. Water Research, 226, Article 119303. https://doi.org/10.1016/j.watres.2022.119303[details]
Narain-Ford, D., van Wezel, A., Helmus, R., Dekker, S. & Bartholomeus, R. (3-5-2022). Data for "Soil self-cleaning capacity: Removal of organic compounds during sub-surface irrigation". Mendeley Data. https://doi.org/10.17632/4x77nynfnx.1
2021
Helmus, R., ter Laak, T. L., van Wezel, A. P., de Voogt, P., & Schymanski, E. L. (2021). patRoon: open source software platform for environmental mass spectrometry based non-target screening. Journal of Cheminformatics, 13, Article 1. https://doi.org/10.1186/s13321-020-00477-w[details]
Helmus, R., Schymanski, E. L., ter Laak, T., van Wezel, A. P. & de Voogt, P. (2021). Additional file 6 of patRoon: open source software platform for environmental mass spectrometry based non-target screening. Figshare. https://doi.org/10.6084/m9.figshare.13535204.v1
Helmus, R., Schymanski, E. L., ter Laak, T., van Wezel, A. P. & de Voogt, P. (2021). Additional file 5 of patRoon: open source software platform for environmental mass spectrometry based non-target screening. Figshare. https://doi.org/10.6084/m9.figshare.13535201.v1
Helmus, R., Schymanski, E. L., ter Laak, T., van Wezel, A. P. & de Voogt, P. (2021). Additional file 4 of patRoon: open source software platform for environmental mass spectrometry based non-target screening. Figshare. https://doi.org/10.6084/m9.figshare.13535198.v1
Helmus, R., Schymanski, E. L., ter Laak, T., van Wezel, A. P. & de Voogt, P. (2021). Additional file 1 of patRoon: open source software platform for environmental mass spectrometry based non-target screening. Figshare. https://doi.org/10.6084/m9.figshare.13535189.v1
Helmus, R., Schymanski, E. L., ter Laak, T., van Wezel, A. P. & de Voogt, P. (2021). Additional file 1 of patRoon: open source software platform for environmental mass spectrometry based non-target screening. Figshare. https://doi.org/10.6084/m9.figshare.13535189.v1
Helmus, R., Schymanski, E. L., ter Laak, T., van Wezel, A. P. & de Voogt, P. (2021). Additional file 4 of patRoon: open source software platform for environmental mass spectrometry based non-target screening. Figshare. https://doi.org/10.6084/m9.figshare.13535198.v1
Helmus, R., Schymanski, E. L., ter Laak, T., van Wezel, A. P. & de Voogt, P. (2021). Additional file 6 of patRoon: open source software platform for environmental mass spectrometry based non-target screening. Figshare. https://doi.org/10.6084/m9.figshare.13535204.v1
Helmus, R., Schymanski, E. L., ter Laak, T., van Wezel, A. P. & de Voogt, P. (2021). Additional file 5 of patRoon: open source software platform for environmental mass spectrometry based non-target screening. Figshare. https://doi.org/10.6084/m9.figshare.13535201.v1
Melkonian, C., Fillinger, L., Atashgahi, S., da Rocha, U. N., Kuiper, E., Olivier, B., Braster, M., Gottstein, W., Helmus, R., Parsons, J. R., Smidt, H., van der Waals, M., Gerritse, J., Brandt, B. W., Röling, W. F. M., Molenaar, D., & van Spanning, R. J. M. (2021). Author Correction: High biodiversity in a benzene-degrading nitrate-reducing culture is sustained by a few primary consumers. Communications biology, 4, Article 774. https://doi.org/10.1038/s42003-021-02311-x
Melkonian, C., Fillinger, L., Atashgahi, S., da Rocha, U. N., Kuiper, E., Olivier, B., Braster, M., Gottstein, W., Helmus, R., Parsons, J. R., Smidt, H., van der Waals, M., Gerritse, J., Brandt, B. W., Röling, W. F. M., Molenaar, D., & van Spanning, R. J. M. (2021). High biodiversity in a benzene-degrading nitrate-reducing culture is sustained by a few primary consumers. Communications biology, 4, Article 530. https://doi.org/10.1038/s42003-021-01948-y[details]
Pham Ngoc, L., Helmus, R., Ehlers, A. W., Swart, K., Besselink, H., de Rijke, E., Dang Thi Cam, H., Brouwer, A., & van der Burg, B. (2021). Effect-directed analysis and chemical identification of agonists of peroxisome proliferator-activated receptors in white button mushroom. Food and Function, 12(1), 133-143. https://doi.org/10.1039/d0fo02071k[details]
Romera-García, E., Helmus, R., Ballesteros-Gómez, A., & Visser, P. M. (2021). Multi-class determination of intracellular and extracellular cyanotoxins in freshwater samples by ultra-high performance liquid chromatography coupled to high resolution mass spectrometry. Chemosphere, 274, Article 129770. https://doi.org/10.1016/j.chemosphere.2021.129770[details]
2020
Albergamo, V., Escher, B. I., Schymanski, E. L., Helmus, R., Dingemans, M. M. L., Cornelissen, E. R., Kraak, M. H. S., Hollender, J., & de Voogt, P. (2020). Evaluation of reverse osmosis drinking water treatment of riverbank filtrate using bioanalytical tools and non-target screening. Environmental Science: Water Research and Technology, 6(1), 103-116. https://doi.org/10.1039/c9ew00741e[details]
Brock, O., Helmus, R., Kalbitz, K., & Jansen, B. (2020). Non-target screening of leaf litter-derived dissolved organic matter using liquid chromatography coupled to high-resolution mass spectrometry (LC-QTOF-MS). European Journal of Soil Science, 71(3), 420-432. https://doi.org/10.1111/ejss.12894[details]
Collet, B., van Vugt-Lussenburg, B. M. A., Swart, K., Helmus, R., Naderman, M., de Rijke, E., Eggesbø, M., Brouwer, A., & van der Burg, B. (2020). Antagonistic activity towards the androgen receptor independent from natural sex hormones in human milk samples from the Norwegian HUMIS cohort. Environment International, 143, Article 105948. Advance online publication. https://doi.org/10.1016/j.envint.2020.105948[details]
García-Jaramillo, M., Trippe, K. M., Helmus, R., Knicker, H. E., Cox, L., Hermosín, M. C., Parsons, J. R., & Kalbitz, K. (2020). An examination of the role of biochar and biochar water-extractable substances on the sorption of ionizable herbicides in rice paddy soils. Science of the Total Environment, 706, Article 135682. https://doi.org/10.1016/j.scitotenv.2019.135682[details]
Poursat, B. A. J., van Spanning, R. J. M., Braster, M., Helmus, R., de Voogt, P., & Parsons, J. R. (2020). Long-term exposure of activated sludge in chemostats leads to changes in microbial communities composition and enhanced biodegradation of 4-chloroaniline and N-methylpiperazine. Chemosphere, 242, Article 125102. https://doi.org/10.1016/j.chemosphere.2019.125102[details]
Van Leeuwen, J. A., Hartog, N., Gerritse, J., Gallacher, C., Helmus, R., Brock, O., Parsons, J. R., & Hassanizadeh, S. M. (2020). The dissolution and microbial degradation of mobile aromatic hydrocarbons from a Pintsch gas tar DNAPL source zone. Science of the Total Environment, 722, Article 137797. https://doi.org/10.1016/j.scitotenv.2020.137797[details]
Wagner, T. V., Helmus, R., Becker, E., Rijnaarts, H. H. M., de Voogt, P., Langenhoff, A. A. M., & Parsons, J. R. (2020). Impact of transformation, photodegradation and interaction with glutaraldehyde on the acute toxicity of the biocide DBNPA in cooling tower water. Environmental Science: Water Research and Technology, 6(4), 1058-1068. https://doi.org/10.1039/c9ew01018a[details]
Wagner, T. V., Helmus, R., Quiton Tapia, S., Rijnaarts, H. H. M., de Voogt, P., Langenhoff, A. A. M., & Parsons, J. R. (2020). Non-target screening reveals the mechanisms responsible for the antagonistic inhibiting effect of the biocides DBNPA and glutaraldehyde on benzoic acid degradation. Journal of Hazardous Materials, 386, Article 121661. Advance online publication. https://doi.org/10.1016/j.jhazmat.2019.121661[details]
Albergamo, V., Schollée, J. E., Schymanski, E. L., Helmus, R., Timmer, H., Hollender, J., & de Voogt, P. (2019). Nontarget Screening Reveals Time Trends of Polar Micropollutants in a Riverbank Filtration System. Environmental Science and Technology, 53(13), 7584−7594. https://doi.org/10.1021/acs.est.9b01750[details]
Albergamo, V., Schollée, J. E., Schymanski, E. L., Helmus, R., Timmer, H., Hollender, J. & De Voogt, P. (2019). List of (tentatively) identified non-target structures. Zenodo. https://doi.org/10.5281/zenodo.3246770
Albergamo, V., Schollée, J. E., Schymanski, E. L., Helmus, R., Timmer, H., Hollender, J. & De Voogt, P. (2019). List of (tentatively) identified non-target structures. Zenodo. https://doi.org/10.5281/zenodo.3246770
Poursat, B. A. J., van Spanning, R. J. M., Braster, M., Helmus, R., de Voogt, P., & Parsons, J. R. (2019). Biodegradation of metformin and its transformation product, guanylurea, by natural and exposed microbial communities. Ecotoxicology and Environmental Safety, 182, Article 109414. Advance online publication. https://doi.org/10.1016/j.ecoenv.2019.109414[details]
Sammut, G., Sinagra, E., Sapiano, M., Helmus, R., & de Voogt, P. (2019). Perfluoroalkyl substances in the Maltese environment - (II) sediments, soils and groundwater. Science of the Total Environment, 682, 180-189. https://doi.org/10.1016/j.scitotenv.2019.04.403[details]
Stanstrup, J., Broeckling, C. D., Helmus, R., Hoffmann, N., Mathé, E., Naake, T., Nicolotti, L., Peters, K., Rainer, J., Salek, R. M., Schulze, T., Schymanski, E. L., Stravs, M. A., Thévenot, E. A., Treutler, H., Weber, R. J. M., Willighagen, E., Witting, M., & Neumann, S. (2019). The metaRbolomics Toolbox in Bioconductor and beyond. Metabolites , 9(10), Article 200. https://doi.org/10.3390/metabo9100200[details]
Albergamo, V., Helmus, R., & de Voogt, P. (2018). Direct injection analysis of polar micropollutants in natural drinking water sources with biphenyl liquid chromatography coupled to high-resolution time-of-flight mass spectrometry. Journal of Chromatography A, 1569, 53-61. https://doi.org/10.1016/j.chroma.2018.07.036[details]
Ballesteros-Gómez, A., Ballesteros, J., Ortiz, X., Jonker, W., Helmus, R., Jobst, K. J., Parsons, J. R., & Reiner, E. J. (2017). Identification of Novel Brominated Compounds in Flame Retarded Plastics Containing TBBPA by Combining Isotope Pattern and Mass Defect Cluster Analysis. Environmental Science and Technology, 51(3), 1518–1526. Advance online publication. https://doi.org/10.1021/acs.est.6b03294[details]
Carboni, A., Helmus, R., Parsons, J. R., Kalbitz, K., & de Voogt, P. (2017). Incubation of solid state C60 fullerene under UV irradiation mimicking environmentally relevant conditions. Chemosphere, 175, 1-7. Advance online publication. https://doi.org/10.1016/j.chemosphere.2017.01.149[details]
Egea, T. C., da Silva, R., Boscolo, M., Rigonato, J., Monteiro, D. A., Grünig, D., da Silva, H., van der Wielen, F., Helmus, R., Parsons, J. R., & Gomes, E. (2017). Diuron degradation by bacteria from soil of sugarcane crops. Heliyon, 3(12), Article e00471. https://doi.org/10.1016/j.heliyon.2017.e00471[details]
Gao, J., Jansen, B., Cerli, C., Helmus, R., Mikutta, R., Dultz, S., Guggenberger, G., & Kalbitz, K. (2017). Competition and surface conditioning alter the adsorption of phenolic and amino acids on soil minerals. European Journal of Soil Science, 68(5), 667-677. Advance online publication. https://doi.org/10.1111/ejss.12459[details]
Sammut, G., Sinagra, E., Helmus, R., & de Voogt, P. (2017). Perfluoroalkyl substances in the Maltese Environment - (I) Surface water and rain water. Science of the Total Environment, 589, 182-190. Advance online publication. https://doi.org/10.1016/j.scitotenv.2017.02.128[details]
Carboni, A., Helmus, R., Emke, E., van den Brink, N., Parsons, J. R., Kalbitz, K., & de Voogt, P. (2016). Analysis of fullerenes in soils samples collected in The Netherlands. Environmental Pollution, 219, 47-55. Advance online publication. https://doi.org/10.1016/j.envpol.2016.09.034[details]
Carboni, A., Helmus, R., Parsons, J. R., Kalbitz, K., & de Voogt, P. (2016). A method for the determination of fullerenes in soil and sediment matrices using ultra-high performance liquid chromatography coupled with heated electrospray quadrupole time of flight mass spectrometry. Journal of Chromatography A, 1433, 123-130. Advance online publication. https://doi.org/10.1016/j.chroma.2016.01.035[details]
Dimzon, I. K., Trier, X., Frömel, T., Helmus, R., Knepper, T. P., & de Voogt, P. (2016). High Resolution Mass Spectrometry of Polyfluorinated Polyether - based Formulation. Journal of the American Society for Mass Spectrometry, 27(2), 309-318. Advance online publication. https://doi.org/10.1007/s13361-015-1269-9[details]
Gao, J., Helmus, R., Cerli, C., Jansen, B., Wang, X., & Kalbitz, K. (2016). Robust analysis of underivatized free amino acids in soil by hydrophilic interaction liquid chromatography coupled with electrospray tandem mass spectrometry. Journal of Chromatography A, 1449, 78-88. Advance online publication. https://doi.org/10.1016/j.chroma.2016.04.071[details]
2015
Lavtižar, V., Helmus, R., Kools, S. A. E., Dolenc, D., van Gestel, C. A. M., Trebše, P., Waaijers, S. L., & Kraak, M. H. S. (2015). Daphnid life cycle responses to the insecticide chlorantraniliprole and its transformation products. Environmental Science and Technology, 49(6), 3922-3929. https://doi.org/10.1021/es506007q[details]
2014
Jurgens, S. S., Helmus, R., Waaijers, S. L., Uittenbogaard, D., Dunnebier, D., Vleugel, M., Kraak, M. H. S., de Voogt, P., & Parsons, J. R. (2014). Mineralisation and primary biodegradation of aromatic organophosphorus flame retardants in activated sludge. Chemosphere, 111, 238-242. https://doi.org/10.1016/j.chemosphere.2014.04.016[details]
2013
Waaijers, S. L., Hartmann, J., Soeter, A. M., Helmus, R., Kools, S. A. E., de Voogt, P., Admiraal, W., Parsons, J. R., & Kraak, M. H. S. (2013). Toxicity of new generation flame retardants to Daphnia magna. Science of the Total Environment, 463-464, 1042-1048. https://doi.org/10.1016/j.scitotenv.2013.06.110[details]
2021
Helmus, R. (Author), van de Velde, B. (Developer), Brunner, A. M. (Other), ter Laak, T. L. (Author), van Wezel, A. P. (Other), & Schymanski, E. L. (Other). (2021). patRoon 2.0: Improved non-target analysis workflows including automated transformation product screening. Software, Zenodo. https://doi.org/10.5281/zenodo.5752071
2020
Helmus, R. (Author), Albergamo, V. (Other), Brock, O. P. (Other), & Brunner, A. M. (Other). (2020). patRoon 1.0. Software, Zenodo. https://doi.org/10.5281/zenodo.3889856
Albergamo, V., Schollee, J., Schymanski, E., Helmus, R., Hollender, J., & de Voogt, P. (2018). Detecting polar micropollutants in a river-riverbank filtrate using non-target screening. Abstracts of papers of the American Chemical Society, 255.
Carboni, A., Helmus, R., de Voogt, P., Kalbitz, K., & Parsons, J. (2018). Degradation of solid state C60 fullerene by UV irradiation under environmentally relevant conditions. Abstracts of papers of the American Chemical Society, 255.
Poursat, B., Braster, M., Helmus, R., van Spanning, R., de Voogt, P., & Parsons, J. (2018). Adaptation of microbial communities to emerging pollutants in chemostat systems. Abstracts of papers of the American Chemical Society, 255.
2011
de Voogt, P., Emke, E., Helmus, R., Panteliadis, P., & van Leerdam, J. A. (2011). Determination of illicit drugs in the water cycle by LC-Orbitrap MS. In S. Castiglioni, E. Zuccato, & R. Fanelli (Eds.), Illicit drugs in the environment: occurrence, analysis, and fate using mass spectrometry (pp. 87-114). (Wiley-Interscience Series on Mass Spectrometry). Wiley. https://doi.org/10.1002/9781118000816.ch5[details]
2011
van der Aa, M., Dijkman, E., van de Ven, B., Versteegh, A., Emke, E., Helmus, R., de Voogt, P., Bijlsma, L., & Hernández, F. (2011). Drugs en kalmeringsmiddelen in het oppervlaktewater. H2O, 44(14/15), 4-6. https://issuu.com/h2o-magazine/docs/20110715073707[details]
Helmus, R. (2022). patRoon 2.0: Non-target screening workflows for automated transformation product screening and other major improvements. Poster session presented at International Mass Spectrometry Conference, Maastricht, Netherlands. https://doi.org/10.5281/zenodo.6965894
2021
Helmus, R., van de Velde, B., ter Laak, T. L., & Schymanski, E. L. (2021). patRoon 2.0: Comprehensive non-target screening workflows including automated transformation product screening and other major improvements. Abstract from International Conference on Non-Target Screening, Erding, Bavaria, Germany.
Helmus, R., Schymanski, E. L., ter Laak, T. L., & de Voogt, W. P. (2019). Open source software platform for mass spectrometry based non-target screening in the environment. Poster session presented at Metabolomics 2019, Den Haag, Netherlands.
2014
Jurgens, S., Waaijers, S. L., Helmus, R., Kraak, M. H. S., Admiraal, W., de Voogt, P., & Parsons, J. R. (2014). Mineralisation and biodegradation of aromatic organophosphorus flame retardants. Poster session presented at SETAC Europe 24th Annual Meeting, 11-15 May 2014, Basel.
Waaijers, S. L., Helmus, R., Blair, C., Parsons, J. R., Kraak, M. H. S., Admiraal, W., & de Voogt, P. (2012). Biodegradation of Halogen-Free Flame Retardants. Poster session presented at SETAC North America 33rd Annual Meeting, Long Beach, California, USA, November 2012. http://longbeach.setac.org/sites/default/files/SETAC-abstract-book-2012.pdf
Spreker
Schymanski, E. L. (speaker), Aurich, D. (speaker), Chirsir, P. (speaker), Kondic, T. (speaker), Palm, E. (speaker), Helmus, R. (speaker), Neumann, S. (speaker), Thiessen, P. A. (speaker), Zhang, J. (speaker), Bolton, E. (speaker) & Perera, J. (speaker) (12-9-2023). Dioxin2023 Plenary: Exploring Millions of PFAS with FAIR and Open Science, Dioxin 2023, Maastricht. https://doi.org/10.5281/ZENODO.8330405
Chirsir, P. (speaker), Helmus, R. (speaker), Bolton, E. (speaker), Thiessen, P. A. (speaker), Zhang, J. (speaker) & Schymanski, E. (speaker) (23-6-2023). Open and FAIR transformation product data for improved suspect/non-target screening: REFTPs in the NORMAN-SLE, PubChem and patRoon. https://orbilu.uni.lu/bitstream/10993/58016/1/ICCE2023_Venice_Parviel_Chirsir_ID_247.pdf
Helmus, R. (speaker) (4-10-2021). patRoon 2.0: Comprehensive NTA workflows with automated transformation product screening and other major improvements, International Conference on Non-Target Screening, Erding.
Helmus, R. (speaker) (21-4-2021). patRoon: open source software platform for mass spectrometry based non-target screening in the environment, Oregon State University.
Helmus, R. (speaker) (3-5-2020). patRoon: Open-Source Software Platform for Environmental Non-Target Studies, SETAC SciCon.
2024
Schymanski, E., Baesu, A., Chirsir, P., Löffler, P. & Helmus, R. (30-7-2024). S74 | REFTPS | Transformation Products and Reactions from Literature. Zenodo. https://doi.org/10.5281/zenodo.13132769
Aurich, D., Schymanski, E. L., Helmus, R. & Diderich, P. (2024). Additional file 2 of Non-target screening of surface water samples to identify exposome-related pollutants: a case study from Luxembourg. Figshare. https://doi.org/10.6084/m9.figshare.26636835.v1
2023
Blanke, G., Schymanski, E., Bolton, E., Cheng, T., Thiessen, P., Zhang, J. & Helmus, R. (5-7-2023). Transformations in PubChem - Full Dataset. Zenodo. https://doi.org/10.5281/zenodo.8117741
Blanke, G., Schymanski, E., Bolton, E., Cheng, T., Thiessen, P., Zhang, J. & Helmus, R. (17-4-2023). Transformations in PubChem - Full Dataset. Zenodo. https://doi.org/10.5281/zenodo.7838005
2022
Schymanski, E., Bolton, E., Cheng, T., Thiessen, P., Zhang, J., Helmus, R. & Blanke, G. (17-9-2022). Transformations in PubChem - Full Dataset. Zenodo. https://doi.org/10.5281/zenodo.7089524
Narain-Ford, D., van Wezel, A., Helmus, R., Dekker, S. & Bartholomeus, R. (3-5-2022). Data for "Soil self-cleaning capacity: Removal of organic compounds during sub-surface irrigation". Mendeley Data. https://doi.org/10.17632/4x77nynfnx.1
Schymanski, E., Bolton, E., Cheng, T., Thiessen, P., Zhang, J. & Helmus, R. (2022). Transformations in PubChem - Full Dataset. Zenodo. https://doi.org/10.5281/zenodo.7041946
2021
Helmus, R., van de Velde, B., Brunner, A. M., ter Laak, T., van Wezel, A. & Schymanski, E. L. (3-12-2021). patRoon 2.0: Improved non-target analysis workflows including automated transformation product screening. Zenodo. https://doi.org/10.5281/zenodo.5752071
Schymanski, E., Bolton, E., Cheng, T., Thiessen, P., Zhang, J. & Helmus, R. (2021). Transformations in PubChem - Full Dataset. Zenodo. https://doi.org/10.5281/zenodo.5644561
Helmus, R., Schymanski, E. L., ter Laak, T., van Wezel, A. P. & de Voogt, P. (2021). Additional file 6 of patRoon: open source software platform for environmental mass spectrometry based non-target screening. Figshare. https://doi.org/10.6084/m9.figshare.13535204.v1
Helmus, R., Schymanski, E. L., ter Laak, T., van Wezel, A. P. & de Voogt, P. (2021). Additional file 5 of patRoon: open source software platform for environmental mass spectrometry based non-target screening. Figshare. https://doi.org/10.6084/m9.figshare.13535201.v1
Helmus, R., Schymanski, E. L., ter Laak, T., van Wezel, A. P. & de Voogt, P. (2021). Additional file 4 of patRoon: open source software platform for environmental mass spectrometry based non-target screening. Figshare. https://doi.org/10.6084/m9.figshare.13535198.v1
Helmus, R., Schymanski, E. L., ter Laak, T., van Wezel, A. P. & de Voogt, P. (2021). Additional file 1 of patRoon: open source software platform for environmental mass spectrometry based non-target screening. Figshare. https://doi.org/10.6084/m9.figshare.13535189.v1
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