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1. DART-MS-DST DART-MS-DST Public

   Prototype implementation of NIST DART-MS Search Tool (DST) for viewing and searching in-source collision induced dissociation (is-CID) mass spectra.

   R 4

2. FentanylClassifier FentanylClassifier Public

   Source code to accompany "Mass spectral similarity mapping applied to fentanyl analogs".

   R 1

3. MS_conversion_tools MS_conversion_tools Public

   A set of R scripts to help parse mass spectra or convert between file types. All rough work based on requests from collaborators and colleagues.

   R 1

4. EIMS-mass-predictions EIMS-mass-predictions Public

   Algorithms for predicting molecular mass from EI mass spectrum

   C++ 1

5. DART-MS-DBB DART-MS-DBB Public

   Script for building Direct Analysis in Real-Time (DART) Mass Spectrometry (MS) Databases/Libraries as a single SDF. Updated to create R data table (RDS) for use with NIST DART-MS DIT.

   R

6. HitList_CoreFinder HitList_CoreFinder Public

   This is prototype R code for identifying a core structure given the structures in a hit list.

   R