I have moved to Canada for about three weeks. Now I am a PostDoc in University of Waterloo. I will handle two projects about in silico studies in analytical chemistry. Well, I treated them as another data and modeling-driven interdisciplinary studies.
The first step is building the data analysis envrionment for group members. Since I could set down such envrionment on a super computer with RAM 128 GB, I preferred to use R and xcms for metabolomics data analysis.
For a well-trained analytical chemist, software or programming related stuff is always something agonizing. However, for degree or promotion, researchers have to learn related contents. xcms online is well-designed metabolomics data analysis tool for user with limited coding experiences. Actually, the earlier online version might come from xcms package for R.
If you know the more details of data processing, you might get more insights for the data. Understanding the each steps might cost you whole day. But I also want to show them in my way. Such process would be helpful if you want to make further development to answer your scientific problems.
Here is the workflow in Rstudio and a brife version in Chinese.