This README_Marques_Moderate-Heating-on-Human-Bones.txt file was generated on 16th June 2021 by Prof. Stewart F. Parker. ------------------- GENERAL INFORMATION ------------------- Title of Dataset: Marques_Moderate-Heating-on-Human-Bones Author Information (Name, Institution, Address, Email) Principal Investigator: Prof Luis A.E. Batista de Carvalho: University of Coimbra, Molecular Physical-Chemistry R&D Unit, Department of Chemistry, 3004-535 Coimbra, Portugal. email: labc@ci.uc.pt Co-investigators: Prof Maria Paula M. Marques: University of Coimbra, Molecular Physical-Chemistry R&D Unit, Department of Chemistry, 3004-535 Coimbra, Portugal University of Coimbra, Department of Life Sciences, 3000-456 Coimbra, Portugal Dr David Gonçalves: University of Coimbra, Laboratory of Forensic Anthropology, Centre for Functional Ecology, 3000-456 Coimbra, Portugal University of Coimbra, Research Centre for Anthropology and Health (CIAS), 3000-456 Coimbra, Portugal Archaeosciences Laboratory, Directorate General Cultural Heritage (LARC/CIBIO/InBIO), 1349-021 Lisbon, Portugal Prof Eugénia M. Cunha: University of Coimbra, Department of Life Sciences, 3000-456 Coimbra, Portugal University of Coimbra, Laboratory of Forensic Anthropology, Centre for Functional Ecology, 3000-456 Coimbra, Portugal Prof Stewart F. Parker: ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Chilton, Oxon, OX11 0QX, UK Date of data collection: 19-23 October 2020 (INS: MAPS), 6-20 December 2020 (INS: TOSCA), July 2020 (Infrared: at Molecular Physical-Chemistry R&D Unit) Geographic location of data collection: ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Chilton, Oxon, OX11 0QX, UK (INS) University of Coimbra, Molecular Physical-Chemistry R&D Unit, Department of Chemistry, 3004-535 Coimbra, Portugal (Infrared) Information about funding sources or sponsorship that supported the collection of the data: The Portuguese Foundation for Science and Technology (grant number UIDB/00070/2020). The STFC Rutherford Appleton Laboratory is thanked for funding and access to neutron beam facilities via proposals RB2010012 (TOSCA) and RB2010018 (MAPS) -------------------------- SHARING/ACCESS INFORMATION -------------------------- This dataset is licensed by the rights-holder(s) under a Creative Commons Attribution 4.0 International Licence (CC-BY): https://creativecommons.org/licenses/by/4.0/. Recommended citation for the data: M.P.M. Marques, L.A.E. Batista de Carvalho, D. Gonçalves, E. Cunha and S.F. Parker (2021). Carvalho_Moderate-Heating-on-Human-Bones eData: the STFC Research Data Repository (https://edata.stfc.ac.uk/ ). DOI (this can be obtained from the ‘view item’ page, under ‘URI.’). Citation for and links to publications that cite or use the data: M.P.M. Marques, L.A.E. Batista de Carvalho, D. Gonçalves, E. Cunha and S.F. Parker, Royal Society Open Science (2021). Related data sets: the raw time-of-flight INS data are available via the DOI's: 10.5286/ISIS.E.RB2010012 (TOSCA) and 10.5286/ISIS.E.RB2010018 (MAPS) -------------------- DATA & FILE OVERVIEW -------------------- This dataset supports the publication: "The impact of moderate heating on human bones: an infrared and neutron spectroscopy study", (M.P.M. Marques, L. Batista de Carvalho, D.M. Gonçalves, E. Cunha and S.F. Parker, Royal Society Open Science (2021)). The dataset consists of seven zip files: Figure_1.zip, Figure_2.zip, Figure_3.zip, Figure_4.zip, Figure_5.zip, Figure_S2.zip and Figure_S3.zip. In each zip file is a copy of the Figure (as .jpg file) from the manuscript or the supplementary material plus the spectra used to create it. Figures 1-4 are divided into two blocks of spectra: on the left ("A" in the figure) are the spectra from samples burned aerobically and on the right ("B" in the figure) are the spectra from samples burned anaerobically. Figure S2 is similar except that "A" is the top part and "B" the lower part of the figure. For each of these, the spectra are included with the figure. Figure 5 has three blocks of spectra a comparison of aerobically and anaerobically burned bone as measured by infrared ("A", top), INS using MAPS ("B", middle) and INS using TOSCA ("C", bottom). In this case, the .zip file has three directories, each of which has the spectra for the appropriate part. Figure S3 has the figure and the TOSCA INS spectrum of cyanamide. The data files consist of two columns of ASCII: column 1 is the energy transfer in wavenumber (cm-1), column 2 is the intensity (Absorbance for the infrared data, S(Q,w) (arbitrary units) for the INS data). These may be viewed with any text reader or can be loaded into programs such as Excel or Origin to display the spectra. The data file names have the format: Fxxx_A.dat or Fxxx_An.dat, and Txxx_A.dat or Txxx_An.dat, where F or T denotes the bone is from the femur or the tibia, respectively, xxx is the burning temperature (in degrees Celsius) and A denotes burned aerobically and An denotes burned anaerobically. In addition, there are files called F_unb.dat ot T_unb.dat, which is the unburned femur or tibia respectively, HAp.dat which is the reference highly crystalline, stoichiometric hydroxyapatite purchased from NIST and Cyanamide.dat which is the TOSCA INS spectrum of cyanamide. -------------------------- METHODOLOGICAL INFORMATION -------------------------- The INS spectra were measured on MAPS and TOSCA at ISIS at ~20K. They were converted from time-of-flight to energy transfer using Mantid (version 4.1.0). For the 650 meV incident energy MAPS spectra, the minimum energy was -50 meV, the energy step was 1.0 meV and the maximum energy analysed was 600 meV. For the 250 meV incident energy MAPS spectra, the minimum energy was -50 meV, the energy step was 0.5 meV and the maximum energy analysed was 240 meV. For the TOSCA spectra, the rebin string was "3,-0.005,500". Mantid is available as a free download from: https://www.mantidproject.org/Main_Page. Infrared spectra were recorded in CO2-free dry air by attenuated total reflectance (ATR) at room temperature using a Bruker Vertex70 FTIR spectrometer, over the range 400 to 4000 cm-1 at 2 cm-1 resolution with a MCT liquid nitrogen cooled detector using 128 scans and the Bruker Diamond ATR. The spectra have been corrected for the wavelength-dependent variation in pathlength with the Bruker software, using a mean refractive index of 1.25.