Ever find yourself staring blankly at the computer while looking at a never-ending file of raw data? Don’t get me wrong. I love data and strongly believe in data-driven decision making. However, it took me awhile to realize that the most efficient way for me to make use of any type or size of data was to identify the best data analysis platforms for what I needed.
The whole concept of processing large sets of data to make better informed decisions is very much a relatable concept for most scientists, given they must deal with complex data sets all the time. At ASMS 2018, Thermo Fisher Scientific introduced an updated version of the Thermo Scientific Compound Discoverer Software 3.0. Compound Discoverer was designed for small molecule researchers who work with large data sets which they may typically have to manually process and integrate using a multitude of applications or third-party resources. This whole process is time consuming and limited in terms of the level and types of insights one can gain from large data sets.
So how does Compound Discoverer solve this challenge?
Gain Control Over Your Data Processing
Let’s start with how new users can get up to speed quickly. The Study and Analysis Wizard has a six-step set up process for creating a data processing workflow. In step two, the user has access to workflow templates that are applications-based (food safety, metabolite ID, etc). There are also pre-made application templates as well. You can customize workflows by simply dragging and dropping these workflow nodes as depicted in Figure 1.
Figure 1.
Know More Unknowns
Unknown identification can keep some people up at night when it comes to small molecule applications. Compound Discoverer software supports multiple different identification tools within its software platform. You can perform spectral library searching against the mzCloud online spectral library, which is the world’s largest curated mass spectral fragmentation library. Users can also do local searches using the Thermo Scientific mzVault spectral libraries, and perform online chemical database searches. These searches can also determine elemental composition (including fine isotopes) using HRAM MS and MS/MS data from your Thermo Scientific¢ Orbitrap¢ Mass Spectrometers.
Gain More Insights to Make Actionable Inferences
Compound Discoverer comes with a whole set of tools that can help you turn data into knowledge. Performing statistics and differential analysis can be done with t-tests, ANOVA, PCA, etc. You can also use interactively-linked displays to quickly view trends in a study or components of interest from different sample groups. Another good example is the ability of the software to streamline stable isotope labeling flux analysis where the software provides untargeted stable isotope labeling.
Do check out this informative Whitepaper 65210: Compounding insights for Small Molecule Research which goes into more detail about some of the benefits I’ve already covered. If you like to consume information in a video format, I would highly encourage watching the — See how it works — video on this resource page.