Analysis of Metabolomics Data to Assess Interactions in Microalgal Co-culture of Skeletonema marinoi and Prymnesium parvum

This dataset refers to the metabolomics results from Metabolome Annotation QWorkflow on a co-culture of two microalgae: Skeletonema marinoi and Prymnesium parvum. The metabolomics data was acquired from endometabolome and exometabolome in both positive and negative MS modes. These will be referred as conditions. The files ms2_spectra_condition.mzML files have the MS2 combined from different MS2 files found on Zenodo with DOI: 10.5281/zenodo.10143233. The MS1 files are available on Zenodo as well with the DOI: 10.5281/zenodo.10143127

The first section is about the results from the MS1 analysis. For the code used to generate these files, please refer to the code: https://github.com/zmahnoor14/MAW/tree/main/co-culture 

1. Feature_info_condition.csv refers to the list of features with IDS, m/z, rt and intensity values.
   • The feature list is used to link the MS1 features to the features extracted from MS2 spectra.
2. Feature_list_condition.csv refers to the list of mzML origin file (samples) and the intensity of the features in those samples.

The second section relates to the MS2 results. For source code please refer to: https://github.com/zmahnoor14/MAW/tree/main/Docker

1. SL_MAW_Coculture.csv contains list of metabolic features that were annotated and found to be present in the suspect list of either of the two organisms or both. The suspect lists for Skeletonema marinoi can be found at 10.5281/zenodo.5772755, and for Prymnesium parvum can be found at 10.5281/zenodo.7864506.  
2. unique_MAW_SMILES_coculture.csv file contains all information on unique SMILES.
3. onlyDAF.csv contains differentially abundant features in either of the conditions: S. marinoi co-culture, S. marinoi mono-culture and similar conditions for P. parvum.
4. condition_mergedResults-with-one-Candidates_sig_feat_for_only_inclusion.csv files contain all MS2 features and annotations together with the information on whether these features were found in the inclusion list (List provided for generating MS2 spectra in orbitrap), and whether these features were differential.