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COLMARq Multiple Spectra Quantification Tool with Statistical Analysis

  1. This web server accepts multiple HSQC spectra as input then runs global peak matching across all spectra and returns peak volumes of all matched peaks.
  2. The server performs peak based statistical analysis after spectra are distributed into two groups (cohorts).
  3. The server can also do database query and compound based statistical analysis.

Load previous session: Your previous COLMARq session id
STEP 1: load set of spectra

Your name and institute*

I agree to terms and conditions

Option 1. Load previously COLMARm sessions:


Option 2. Directly upload HSQC and (optional TOCSY) spectra for processing:

HSQC: TOCSY: Name:

STEP 2: Global peak matching and analysis

Global peak matching of all spectra:

Choose peak picking method and peak fitting parameters (the web server will run peak picking and fitting if not done yet):
Peak picking method: Classical DEEP model 2
DEEP model 2 after auto PPP adjustment
Peak fitting line shape: Gaussian Voigt
Minimal peak height cutoff: times noise level
Max round in peak fitting
Combine multiplets?


Peak-based statistical analysis:
With normalization?
Use spectrum as standard
Exclude peaks with volumes below times the default detection limit (= 5.5 * noise_level*effective_width).
Use only peaks with matching confidence better than
Exclude any peak that is missing in or more spectra.
Use mean volume ratio of median % ratios as normalization factor

Set peak volume detection limit to*noise_level*effective_peak_width


Database query:
13C chemical shift cutoff (ppm):
1H chemical shift cutoff (ppm):
Matching ratio cutoff:
include peak height information?


Compound based statistical analysis



Peak based PCA analysis:

Peak matching reliability cutoff:
Standardize input peak volumes?
Normalize peak Volume?
Fill below detection limit volume?

List of previously saved peak matching result:

    Your spectra list:
    -

    Group 1:

    Group 2:

    Excluded from statistical analysis:

    Show detail of one matched peak: Reliability cutoff Current reliability:

    Zoom scale: plot size: Contour color: Gray Colorful

    Consensus peaks Experimental peaks Database peaks

    Lable this compound

    Matched peak list:

    consensus peak list at ppm and ppm

    Matched compound list:

    Noise level, median effective peak width and normalization factor

    Save all information to local file
    Us Space or Comma as delimiter.
    Include these items in report file:
    Peak matching Reliability
    Experimental chemical shift
    Total peak volume Peak volume List
    Total peak amplitude Peak amplitude List
    Mean peak Amplitude Max peak amplitude
    Peak linewidth List
    Peak index in peak list of each spectrum
    Statistical information
    Normalized peak volume?
    Estimated detection limit peak volumes?

    *This information is only used for the compilation of our webserver usage data.

    This server is last updated at April 19 2024 13:55:32.

    Reference

    Questions or comments? Please feel free to contact us.

    Acknowledgement

    This web server and the research that led to it is supported by the National Institutes of Health (Grant R01 GM 066041) and SECIM (Southeast Center for Integrated Metabolomics) grant U24 DK097209-01A1