OpenChrom NIST Mass Spectral Libraries integration
A few years ago we presented external NIST integration where you install the NIST AMDIS and MS Search tools on your computer, trigger a search and import the results into OpenChrom. We even made it work on Linux and macOS thanks to an emulation layer called Wine. However, setting this up wasn't easy and loosely coupled external applications may behave unexpectedly and randomly break.
A lot has happened since then. Lablicate became an official NIST23 database distributor, we also jumped through the hoops of reimplementing the NIST Search as an OpenChrom plugin. Many vendors use a third-party program library (DLL) while we went even further and rewrite from scratch. Porting an old and proven algorithm to a modern programming language has plenty of perks.
Our NIST search database connector runs on all platforms supported by OpenChrom: Windows, Linux, macOS. We can also leverage modern hardware features like parallelization, so the search runs much faster on modern multicore processors, which simply didn't exist when the original implementation was written. The added reliability is especially useful when running long batch jobs with many chromatograms.
We worked closely with the NIST Mass Spectrometry Data Center to make sure that our implementation matches the original as close as possible. This makes migration easy for you. If you can prove that you already own the NIST database by an invoice, even from another vendor, you might be eligible for an upgrade discount on our new and improved integration and the latest NIST23 database version which contains more substances than ever before.
Native integration also means everything inside the application feels fast and instantaneous, especially when doing backwards searches and comparing spectra.
If you measure your GC runs with retention index standards, you can also pre-filter by RI to speed up the search and only get relevant results. We include all the metadata curated by NIST in a searchable database which comes with an impressive amount of information on columns used.
Of course, you can still get the original software with every NIST MS database. We also support shipping the database in vendor formats like Thermo mzVault, Shimadzu SPC and Agilent format. The latter one will also work with our fast and backwards compliant PBM search.
If you want to search against your in-house databases, you can easily import them from a text file. We are aware that these are often seen as confidential material and while you might want to share them with colleagues, you don't want the data to slip away. Our internal data format was designed with access control in mind. Please contact us if you have further questions.
