MionChrom NetCDF template

This describes a NetCDF file like suggested to use in MionChrom:

netcdf file:C:/Users/Fred/workspace/MionChrom/miofile_template.ncml {
 dimensions:
   number_of_internal_standards = 1;
   number_of_spiked_compounds = 1;
   number_of_system_components = 1;
   number_of_softwares = 1;
   number_of_injection_properties = 1;
   number_of_separation_properties = 1;
   number_of_detector_properties = 1;
   number_of_ms_properties = 1;
   number_of_other_system_properties = 1;
   number_of_sub_channels = 1;
   number_of_data_points = 1;
   two_dimensional_data = 2;
   number_of_sub_channels2 = 1;
   number_of_data_points2 = 1;
   number_of_sub_channels3 = 1;
   number_of_data_points3 = 1;
   number_of_sub_channels4 = 1;
   number_of_data_points4 = 1;
   number_of_sub_channels5 = 1;
   number_of_data_points5 = 1;
   number_of_sub_channels6 = 1;
   number_of_data_points6 = 1;
   number_of_peaks_detected = 1;
   number_of_calibrated_compounds = 1;
   number_of_calibration_properties = 7;
   calibration_history_length = 1;
   number_of_control_measurements = 3;
   number_of_control_compounds = 1;
   control_history_length = 1;
 variables:
   double internal_standard_values(number_of_internal_standards=1);
     :units = “grams per Liter”;
     :internal_standard_names = “None”;
     :comments = “None”;
     :long_name = “List of internal standards”;
   double spiked_compound_values(number_of_spiked_compounds=1);
     :units = “grams per Liter”;
     :spiked_compound_names = “None”;
     :comments = “None”;
     :long_name = “List of spiked compounds”;
   double injection_properties(number_of_injection_properties=1);
     :long_name = “Injection properties”;
     :property_names = “None”;
     :comments = “None”;
   double separation_properties(number_of_separation_properties=1);
     :long_name = “Separation properties”;
     :property_names = “None”;
     :comments = “None”;
   double detector_properties(number_of_detector_properties=1);
     :long_name = “Detector properties”;
     :property_names = “None”;
     :comments = “None”;
   double ms_properties(number_of_ms_properties=1);
     :long_name = “MS Detector Properties”;
     :property_names = “None”;
     :comments = “None”;
   double other_system_properties(number_of_other_system_properties=1);
     :long_name = “Other System Properties”;
     :property_names = “None”;
     :comments = “None”;
   double ordinate_values(number_of_sub_channels=1, two_dimensional_data=2, number_of_data_points=1);
     :long_name = “Signal as function of time”;
     :retention_units = “minutes”;
     :maximum_values = 1.0; // double
     :minimum_values = 0.0; // double
     :channel_name = “channel 1”;
     :units = “”;
     :actual_run_length = 0.0; // double
     :actual_sampling_interval = 0.0; // double
     :injectors = “None”;
     :syringes = “None”;
     :columns = “None”;
     :detectors = “None”;
     :comments = “None”;
     :detector_method = “None”;
     :injector_method = “None”;
     :separation_method = “None”;
     :channel_number = 1B; // byte
   double ordinate_values2(number_of_sub_channels2=1, two_dimensional_data=2, number_of_data_points2=1);
     :long_name = “Signal as function of time”;
     :retention_units = “minutes”;
     :maximum_values = 1.0; // double
     :minimum_values = 0.0; // double
     :channel_name = “channel 2”;
     :units = “”;
     :actual_run_length = 0.0; // double
     :actual_sampling_interval = 0.0; // double
     :injectors = “None”;
     :syringes = “None”;
     :columns = “None”;
     :detectors = “None”;
     :comments = “None”;
     :detector_method = “None”;
     :injector_method = “None”;
     :separation_method = “None”;
     :channel_number = 2B; // byte
   double ordinate_values3(number_of_sub_channels3=1, two_dimensional_data=2, number_of_data_points3=1);
     :long_name = “Signal as function of time”;
     :retention_units = “minutes”;
     :maximum_values = 1.0; // double
     :minimum_values = 0.0; // double
     :channel_name = “channel 3”;
     :units = “”;
     :actual_run_length = 0.0; // double
     :actual_sampling_interval = 0.0; // double
     :injectors = “None”;
     :syringes = “None”;
     :columns = “None”;
     :detectors = “None”;
     :comments = “None”;
     :detector_method = “None”;
     :injector_method = “None”;
     :separation_method = “None”;
     :channel_number = 3B; // byte
   double ordinate_values4(number_of_sub_channels4=1, two_dimensional_data=2, number_of_data_points4=1);
     :long_name = “Signal as function of time”;
     :retention_units = “minutes”;
     :maximum_values = 1.0; // double
     :minimum_values = 0.0; // double
     :channel_name = “channel 4”;
     :units = “”;
     :actual_run_length = 0.0; // double
     :actual_sampling_interval = 0.0; // double
     :injectors = “None”;
     :syringes = “None”;
     :columns = “None”;
     :detectors = “None”;
     :comments = “None”;
     :detector_method = “None”;
     :injector_method = “None”;
     :separation_method = “None”;
     :channel_number = 4B; // byte
   double ordinate_values5(number_of_sub_channels6=1, two_dimensional_data=2, number_of_data_points6=1);
     :long_name = “Signal as function of time”;
     :retention_units = “minutes”;
     :maximum_values = 1.0; // double
     :minimum_values = 0.0; // double
     :channel_name = “channel 6”;
     :units = “”;
     :actual_run_length = 0.0; // double
     :actual_sampling_interval = 0.0; // double
     :injectors = “None”;
     :syringes = “None”;
     :columns = “None”;
     :detectors = “None”;
     :comments = “None”;
     :detector_method = “None”;
     :injector_method = “None”;
     :separation_method = “None”;
     :channel_number = 6B; // byte
   double calibration_history(calibration_history_length=1, number_of_calibrated_compounds=1, number_of_calibration_properties=7);
     :long_name = “Calibration curve record”;
     :units = “”;
     :compound_names = “None”;
     :property_names = “number-of-data-points,slope,intercept,slope-error,intercept-error,random-error-in-y-direction,product-moment-correlation-factor”;
     :comments = “None”;
   double control_sample_history(control_history_length=1, number_of_control_compounds=1, number_of_control_measurements=3);
     :long_name = “Calibration curve record”;
     :units = “”;
     :compound_names = “None”;
     :comments = “”;
   byte manually_reintegrated_peaks(number_of_peaks_detected=1);
     :long_name = “Manual reintegrated peaks”;
     :units = “”;
     :comments = “None”;
     :integration_method = “Straight line approximation from start to end”;
   byte approximated_peaks(number_of_peaks_detected=1);
     :long_name = “Approximated peaks”;
     :units = “”;
     :comments = “Levenberg-Marquardt optimisation of sum of Simplified Exponential Modified Gaussians”;
     :approximation_methods = “sEMG”;
     :approximation_fits = 0.0; // double
     :approximation_references = “”;
   double peak_areas(number_of_peaks_detected=1);
     :long_name = “Area of peak”;
     :detection_method = “slope of five points above or under set limit”;
     :integration_method = “trapezoidal”;
     :units = “volts*minutes”;
     :comments = “None”;
   double peak_retention_times(number_of_peaks_detected=1);
     :long_name = “Retention time or migration time of peak”;
     :units = “minutes”;
     :apex_detection_method = “second derivative”;
     :comments = “None”;
   String peak_compound_names(number_of_peaks_detected=1);
     :long_name = “Name or identities of peak”;
     :units = “”;
     :identification_method = “Interval of set value”;
     :comments = “None”;
   double peak_results(number_of_peaks_detected=1);
     :long_name = “Results processed from area”;
     :units = “grams per Liter”;
     :calculation_method = “Response curve”;
     :comments = “None”;
   double peak_results_uncertainties(number_of_peaks_detected=1);
     :long_name = “Results processed from area”;
     :units = “grams per Liter”;
     :calculation_method = “Based from response curve”;
     :comments = “None”;
   byte peak_is_on_channel(number_of_peaks_detected=1);
     :long_name = “Reference to channel number”;
     :units = “”;
     :comments = “None”;
   byte peak_is_on_subchannel(number_of_peaks_detected=1);
     :long_name = “Reference to subchannel number within main channel”;
     :units = “”;
     :comments = “None”;
   double peak_starts(number_of_peaks_detected=1);
     :long_name = “Peak time at integration start”;
     :units = “minutes”;
     :comments = “None”;
     :method = “None”;
   double peak_ends(number_of_peaks_detected=1);
     :long_name = “Peak time at integration end”;
     :units = “minutes”;
     :comments = “None”;
     :method = “None”;
   double baseline_start_values(number_of_peaks_detected=1);
     :long_name = “Peak signal at integration start”;
     :units = “time”;
     :comments = “None”;
     :method = “None”;
   double baseline_end_values(number_of_peaks_detected=1);
     :long_name = “Peak signal at integration end”;
     :units = “minutes”;
     :comments = “None”;
     :method = “None”;
   double peak_heights(number_of_peaks_detected=1);
     :long_name = “Absolute peak height from apex or optimum to baseline”;
     :units = “volts”;
     :comments = “None”;
     :method = “None”;
   double peak_widths_50(number_of_peaks_detected=1);
     :long_name = “Peak width at 50 percent height”;
     :units = “minutes”;
     :comments = “None”;
     :method = “None”;
   double peak_asymmetries(number_of_peaks_detected=1);
     :long_name = “Peak assymetry”;
     :units = “”;
     :comments = “None”;
     :method = “None”;
   double peak_additional_data1(number_of_peaks_detected=1);
     :long_name = “Additional data 1”;
     :units = “”;
     :comments = “None”;
     :method = “None”;
   double peak_additional_data2(number_of_peaks_detected=1);
     :long_name = “Additional data 2”;
     :units = “”;
     :comments = “None”;
     :method = “None”;
   double peak_additional_data3(number_of_peaks_detected=1);
     :long_name = “Additional data 3”;
     :units = “”;
     :comments = “None”;
     :method = “None”;
   String peak_additional_data4(number_of_peaks_detected=1);
     :long_name = “Additional data 4”;
     :units = “”;
     :comments = “None”;
     :method = “None”;
   String peak_additional_data5(number_of_peaks_detected=1);
     :long_name = “Additional data 5”;
     :units = “”;
     :comments = “None”;
     :method = “None”;

 :Conventions = “CF-1.6”;
 :convention_references = “url:http://cf-pcmdi.llnl.gov/documents/cf-conventions/1.6/cf-conventions.html”;
 :title = “Chromatography data”;
 :institution = “MionChrom software user”;
 :history = “Buildt from MionChrom template 1.0”;
 :source = “User input from chromatographic instruments.”;
 :comments = “MionChrom is a free and open-sourced software developed for intepreting chromatography data.”;
 :references = “url:mionchrom.sourceforge.net”;
 :date_created = “None”;
 :date_modified = “None”;
 :number_of_data_retention_days = 2000; // int
 :creator_name = “None”;
 :creator_email = “None”;
 :creator_url = “None”;
 :processing_level = “None”;
 :acknowledgment = “None”;
 :license = “None”;
 :funding = “None”;
 :naming_authority = “None”;
 :keywords = “None”;
 :summary = “None”;
 :dataset_owner = “None”;
 :id = “None”;
 :operator_name = “None”;
 :experiment = “None”;
 :template_version = 1.0f; // float
 :template_dateformat_standard = “YYYY-MM-dd HH:mm:ss”;
 :template_string_array_separator = “,”;
 :template_true = 1B; // byte
 :template_false = 0B; // byte
 :dataset_additional_data1 = “None”;
 :dataset_additional_data2 = “None”;
 :dataset_additional_data3 = “None”;
 :dataset_additional_data4 = “None”;
 :sample_id = “None”;
 :sample_name = “None”;
 :sample_comments = “None”;
 :project_name = “None”;
 :sample_matrix_type = “None”;
 :sample_container_type = “None”;
 :injection_data_type = “Sample”;
 :sample_autosampler_position = “None”;
 :sample_solvent = “None”;
 :source_file_reference = “None”;
 :source_file_format = “None”;
 :source_file_created = “None”;
 :customers_name = “None”;
 :customers_sample_id = “None”;
 :customers_sample_comments = “None”;
 :customers_references = “None”;
 :sampling_location = “None”;
 :sampling_time = “None”;
 :sampling_method = “None”;
 :sampling_comments = “None”;
 :pre_treatment_method = “None”;
 :pre_treatment_comments = “None”;
 :post_treatment_method = “None”;
 :post_treatment_comments = “None”;
 :needle_washing_solvents = “None”;
 :sample_rack_id = “None”;
 :contains_internal_standards = 0B; // byte
 :contains_spiked_compounds = 0B; // byte
 :system_comments = “None”;
 :instrument_components = “None”;
 :instrument_manufacturers = “None”;
 :instrument_models = “None”;
 :instrument_firmware_versions = “None”;
 :instrument_serial_numbers = “None”;
 :software_manufacturers = “MionChrom Development Team”;
 :software_versions = “MionChrom v2.0”;
 :operating_system = “None”;
 :instruments_additional_data1 = “None”;
 :instruments_additional_data2 = “None”;
 :instruments_additional_data3 = “None”;
 :instruments_additional_data4 = “None”;
 :contains_ms_detector = 0B; // byte
 :result_processing_comments = “None”;
 :result_processing_method = “None”;
 :result_processing_time = “None”;
 :result_processing_operator = “None”;
}

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