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Getting Started

1. SmartNIST™ Main Screens

SmartNIST™ consists of three main screens.

Screen 1: Welcome Screen
Screen 2: Library Match Screen
Screen 3: Export Match Results Screen

2. General Workflow Process of SmartNIST™

Library Match:

Match deconvoluted mass spectra to mass spectral libraries
Match Review:
Review the library match result to identify the appropriate candidate compound

Export Results:

Export the list of finalized candidate compound as PDF file

System and Data Requirement

1. Operating Environment

  1. SmartNIST™ only works on Windows Operating System. Please make sure you have Windows 7 (or later versions) installed in your computer.

  2. It is required that your computer has Java 8 – 64 bit (minimum). Here is the link for your convenience if there is a need to install:

2. Data Files

  1. SmartNIST™ requires users to load both *.MSP and *.CDF files for library match analysis.
    The *.MSP file can be obtained from SmartDalton™ (see Note below).

    Note (How to launch SmartNIST™ from SmartDalton™):

    • From the Result Review Page in SmartDalton™, select Export MSP File For All button to export the mass spectra for all components into a *.MSP file.
    • To launch SmartNIST™ from SmartDalton™, select Generate Report button. Then, select the *.MSP file saved earlier.

Step-by-Step Guide

1. Starting SmartNIST™

  1. Start SmartNIST™ (executable  *.exe file).

    Note: If Java is not installed as per Step 2.1, SmartNIST™ will not load.

  2. Select Start New Job button to begin analysis.

2. Loading Sample Data

  1. Load both *.CDF and *.MSP files for a dataset of interest. This will load up the TIC plot and component lists for library match analysis.

  2. The following screen will appear after both files are loaded. The component list is tabulated on the right side. The TIC plot is shown on the upper half of the screen. The extracted mass spectrum of the selected component list is shown on the lower half of the screen.

3. Performing Library Match Analysis

  1. To perform library match analysis, select the Library Search button.

  2. The following screen will pop-up to prompt for the selection of libraries for match analysis.

    The library list will be automatically populated if libraries have been added previously. Otherwise, select Search for Libraries button.

    To search for NIST libraries, select the directory of C:\NIST17\MSSEARCH and SmartNIST™ will automatically search for libraries in the folder. The library list will be automatically populated when the search is completed.

    Select Add button to include other libraries from another folder.

    To remove a library(s) from the list, highlight the library(s) and select Remove button.

    To purchase NIST 2017 library from ChemoPower Technology Pte. Ltd. (NIST authorized distributor), select Purchase Libraries button to contact ChemoPower.

  3. Check the library(s) to use for match analysis as Active.Select Start button to begin match analysis.

    It will take several minutes to complete the match analysis.

4. Reviewing Match Results

  1. Upon a successful library match analysis, the SmartNIST™ screen will be populated with candidates of the most probable compounds.

    Up to 20 candidates will be provided and displayed as individual tabs. The candidates are arranged with the first candidate having the higher forward match score. The corresponding details of the candidate (name, match scores, CAS no. etc.) are provided below the tabs. The mass spectrum of the candidate is represented in blue colour in the head-to-tail plot.

  2. To manually select a suitable candidate, scroll through the tabs.
    Select Confirm button to assign a candidate as the correct compound. The component list will be marked green to indicate a finalized match analysis.

    Select Mark button to shortlist probable candidate(s) if a correct match could not be determined. The component list will be marked yellow to indicate an unfinalized match analysis that contains shortlisted candidates. The tabs of the shortlisted candidates will be highlighted as well.

    • Keyboard shortcuts are available to navigate and input commands for match analysis

  3. To automatically match candidates for the entire list of components, select Auto Match.

    The pop-up below will appear to enable the selection of automatic match criteria. There are four different types of automatic match criteria for selection.

    • SmartNIST™ analysis be can halted at any point of time. Please save the match analysis by selecting File -> Save As. The match analysis results are saved in a custom match file (*.match).
    • Match analysis can be resumed at a later time by selecting Open Saved File button on the Welcome Screen to load the *.match file. The file can be loaded from File -> Load as well.

    First Criterium: Choose First Result

    • This is the simplest and fastest way to finalize the match analysis.
    • The first candidate, which usually have the highest forward match score, will be selected. Note that this should be used with caution as candidates with low match scores will be automatically selected.

    Second and Third Criteria: Highest Forward or Reverse Match Score

    • [Highest Forward Match Score]
      The candidate with the highest forward match score for each component will be selected.
      If multiple candidates share similar forward match score, the one with a higher reverse match score will be selected.
    • [Highest Revers Match Score]
      The candidate with the highest reverse match score for each component will be selected.
      If multiple candidates share similar reverse match score, the one with a higher forward match score will be selected.
    • Both criteria are provide with additional settings to constrain the selection of candidates to a certain threshold of forward or reverse match scores.
      Note that depending on the constraints set, the usage of constraints will most likely result in unfinalized match analysis for several/numerous components.

    Fourth Criterium: Sum of Forward and Reverse Match Score

    • A new match score will be computed based on the forward and reverse match score according to the formula of (1.0×F.Match)+(1.0×R.Match). By default, the factor 1.0 is applied.
    • The factor can be modified to vary the weighting of forward and reverse match scores on the new match score. Likewise, constraints can be added to the forward and reverse match scores.

    The match analysis can be reverted to the original state by selecting Reset All Peaks.

5. Export Finalized Match Analysis

  1. Select Export button to customize a PDF printout of the match analysis.

  2. The Export Match Report Screen will appear. Information to include in the report can be customized on the left side of the screen. The selection of components to include in the report can be performed on the right side.

  3. Analyser Information, Sample Information, Experimental Details, Detailed Sample Information and Sample Photos can be included in the report.
    These details can be saved as a template through the Experiment Information Template Manager tab. The template can be applied for other sample datasets if required.

  4. Select the components to include in the report by checking them. 
    Components which were previously finalized are indicated as Confirmed while unfinalized components are indicated as Unconfirmed. To select all components for export, select the universal check box beside the ID column. If necessary, use the additional functions to select only Confirmed or Unconfirmed components.

  5. Click Generate Report to export the match analysis as a PDF file.

  6. The generated report will include all the details included during the customization step.
    Match results are arranged in groups of five components per section. The molecular structures for the selected candidate compounds will be shown if available.

Edit Header in Report

  1. To modify the header in the generated report, select Setting followed by Edit Company Info. The default password is ‘admin’.The window below will pop up. Edit the company information and logo as necessary and select Save. The changes will then be automatically reflected in the subsequent generated reports.

Appendix 1: Shortcut Keys