This MGEN_CHEM_readme.txt file was generated on 2020-12-20 by Callum Kingwell GENERAL INFORMATION Title of Dataset: Cuticular and Glandular Chemistry of Megalopta genalis. Author Information: Corresponding Author Contact Information Name: Callum Kingwell Institution: Cornell University Address: Department of Neurobiology and Behavior, W305 Seeley Mudd Hall, 215 Tower Road, Cornell University, Ithaca, NY, 14853. Email: cjk252@cornell.edu Principal Investigator Contact Information Name: William Wcislo Institution: Smithsonian Tropical Research Institute Address: Apartado 0843-03092, Balboa, Republic of Panama. Email: wcislow@si.edu Date of data collection (range) Format: : 2015-03-29 to 2015-08-11 Geographic location of data collection: 9°09′ N, 79°51′ W Barro Colorado Island, Panamá. Funding sources that supported the collection of the data: This research was supported by fellowships from the Smithsonian Tropical Research Institute, Cornell University, and the Natural Sciences and Engineering Research Council of Canada (to Callum Kingwell). SHARING/ACCESS INFORMATION Raw chemical abundance data are provided in the following files: Caste_CHC_absF.csv, Caste_DF_absF.csv, and Relative_Abundance_Raw_Data.xlsx. These data are the original data collected by authors and used in our submission to Journal of Chemical Ecology, and are licensed under the terms of that journal (https://www.springer.com/journal/10886) and/or under creative commons attribution 4.0 international license (https://creativecommons.org/licenses/by/4.0/). The R scripts provided (Caste_Cuticle_heatmap.R and Caste_Dufours_heatmap.R) used to generate heatmap figures for cuticular chemical and Dufour’s gland chemical comparisons, respectively, were modified from code developed by Princen et al (2019): Princen, S. A., Oliveira, R. C., Ernst, U. R., Millar, J. G., van Zweden, J. S., & Wenseleers, T. (2019). Honeybees possess a structurally diverse and functionally redundant set of queen pheromones. Proceedings of the Royal Society B, 286(1905), 20190517. Any work making use of the R code provided here should include a citation of the above publication. DATA & FILE OVERVIEW File List: The following files are packaged as Kingwell_MGEN_CHEM_Dataset.zip: Relative_Abundance_Raw_Data.xlsx: Excel file containing the relative abundance values of each compound (0-100), total (summed) compound class abundance values, and total number of compounds for all individual bees in the dataset. Raw abundance values calculated by integration of total ion chromatograms are provided as well for each bee (i.e. each row): these values are the total raw abundance of all compounds considered together (‘total raw abundance’), the raw abundance of undecane internal standard (‘undecane raw abundance’), and the total micrograms of all compounds calculated produced by each bee (‘total chemical sample [ug]’). Nanogram (ng) amounts listed next to Undecane (3.61ng in Cuticular, 1.465ng in Dufours) are the expected amount in each 1 microliter injection into the gas chromatography apparatus. In the .xlsx file, one sheet named ‘Cuticular’ provides values from cuticular chemical extracts, and the other named ‘Dufours’ provides values calculated from Dufour’s gland chemical extracts. Caste_CHC_absF.csv: Comma-separated values file containing the raw (untransformed) abundance values for each compound from cuticular hydrocarbon (CHC) extracts, for each bee. These raw values are used as the inputs for the Caste_Cuticle_heatmap.R script to generate the heatmap of cuticular profiles across individual bees, labeled by caste. The order of individual bee identification numbers (Individual_ID in Relative_Abundance_Raw_Data.xlsx) is retained in this csv file, but individual identifiers have been replaced with caste designations only (QUEEN, SOLITARY, and WORKER). Caste_DF_absF.csv: Comma-separated values file containing the raw (untransformed) abundance values for each compound from Dufour’s gland (DF) extracts, for each bee. These raw values are used as the inputs for the Caste_Dufours_heatmap.R script to generate the heatmap of Dufour’s gland profiles across individual bees, labeled by caste. The order of individual bee identification numbers (Individual_ID in Relative_Abundance_Raw_Data.xlsx) is retained in this csv file, but individual identifiers have been replaced with caste designations only (QUEEN, SOLITARY, and WORKER). column_names.xlsx: An Excel spreadsheet used by both R scripts to assign individual ID values at the base of the heatmap. In the heatmap, each column represents an individual bee and the bee ID is displayed at the base of this column. Each row in the heatmap represents an individual chemical compound. Caste_Cuticle_heatmap.R: R script for generating a heatmap of cuticular chemical profiles, which references Caste_CHC_absF.csv and column_names.xlsx. Code is modified from Princen et al. (2019): see detail above under ‘SHARING/ACCESS information’. Note that heatmaps were later clipped in post-processing to create the figures presented in the associated publication (only caste-biased compounds are shown). Caste_Dufours_heatmap.R: R script for generating a heatmap of Dufour’s gland chemical profiles, which references Caste_DF_absF.csv and column_names.xlsx. Code is modified from Princen et al. (2019): see detail above under ‘SHARING/ACCESS information’. Note that heatmaps were later clipped in post-processing to create the figures presented in the associated publication (only caste-biased compounds are shown). Kingwell_MGEN_CHEM_ExcelArchive.zip The following were also saved as individual comma separated variable files as an archival bundle: Relative_Abundance_RawCuticular_Data.csv, Relative_Abundance_RawDufours_Data.csv, column_names.csv. Note these files are NOT used in the R files and exists purely to contain a non-proprietary version of the Microsoft Excel files (Relative_Abundance_Raw_Data.xlsx and column_names.xlsx). This Kingwell_MGEN_CHEM_Readme.rtf document. METHODOLOGICAL INFORMATION Detailed information describing the collection of chemical data is provided in the ‘methods’ section of the associated submission to the Journal of Chemical Ecology. ADDITIONAL DATA-SPECIFIC INFORMATION: Specialized abbreviations: RI = Retention Index (Kovat’s retention index) for each individual compound. In Relative_Abundance_Raw_Data.xlsx, Caste_CHC_absF.csv, and Caste_DF_absF.csv ML = Macrocyclic Lactone (Large ML are lactones of 24 to 28 carbon ring sizes, small ML are lactones of 18 to 22 carbon ring sizes). In Relative_Abundance_Raw_Data.xlsx