One of the challenges of instrumental analysis is dealing with the data; this is especially true with proprietary data file formats. We ask that analysis of data following experiments not be done on instrument computers insofar as possible, so as to keep the instrument free for conducting analyses. (When you are using a computer connected to an instrument, whether or not you are actually using the instrument it is unavailable for others and we will charge you for that time.)
In order to facilitate user analysis of data on their own computers, we recommend the following software for the instruments indicated.
- Q500 TGA and Q2000 DSC: historically we have recommended the TA Instruments “Advantage/Universal Analysis” software, which is the same software used on the TGA and DSC instrument computers. TA now recommends that users shift to their “TRIOS” software, which is backwards compatible with the Q series instruments and offers more features for data analysis. More details as well as software download links can be found at https://www.tainstruments.com/support/software-downloads-support/downloads/.
- iS50 FTIR, Cary 50 and Cary 5000 UV-vis, FS5 fluorescence spectrometer: we used to recommend the KnowItAll software from BioRad because it was freely available, but since Wiley bought it there doesn’t appear to be a free option for academic use. Accordingly, we now recommend Spectragryph which is able to open .spa files from the FTIR as well as .csv files from the Cary 50 and Cary 5000 UV-vis instruments and .fs files from the Edinburgh fluorescence spectrometer. Learn more at https://www.effemm2.de/spectragryph/about_feat.html.
- QP-2020 GCMS: Shimadzu’s qgd files can be opened by OpenChrom, which is open source and freely available (for macOS, Linux, and Microsoft Windows operating systems). The Postrun Analysis software will export data (from the file menu) in .txt or .cdf formats, but note that the resulting files get large (more than double in size). You can also convert data files from the Data Explorer (which may or may not be visible – check under the “View” menu) – right click the desired file, select “File Convert” and choose the format you wish; the most useful will be mzXML and mzData, which can be opened by mzMine (an open source software geared mostly toward proteomics data by LCMSn but still useful for GCMS data).
- Spinsolve Carbon benchtop NMR: you may wish to try the ssNake software, which is mostly geared toward solid-state NMR but will handle liquid NMR experimental data also. It will load the data from the Spinsolve NMR and allow a variety of processing tasks. Find more information at the website linked previously and/or read the article “ssNake: A cross-platform open-source NMR data processing and fitting application“.
- Publication-quality plots: there are a plethora of options here, but we’ll mention a small number of freely-available, cross-platform programs that are under active development and are capable of producing publication-quality graphics in one or more formats. SciDAVis will import your data (kind of like a spreadsheet) and allow a certain amount of manipulation and will generate a wide variety of publication quality plots – and much, much more; it is similar to Origin. GNU Octave is an open-source competitor to MATLAB and is mostly MATLAB-compatible. Veusz (say it “views”, as in rhymes with fuse) handles scientific plotting and graphing and may have a shallower learning curve (and simpler feature set) than some of the other options. (All of these are for people who don’t need the complexity and power of tools like R or ParaView.) You may appreciate this nice tutorial from Dr Benjamin Nanes on preparing publication-quality figures; he focuses a little more on images than on plots/graphs/charts, but all the information is good.
Other suggestions will be added to this list as we try them and find them useful. If you’ve found something that is freely available, cross-platform, and has worked well for you, drop us a note to let us know and we’ll check it out!