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PRIDE-Utilities / jmzTab

Java implementation of the PSI-PI mzTab specification
http://pride-utilities.github.io/jmzTab
Apache License 2.0
1 stars 4 forks source link

Limited number of columns in MZTabColumnFactory #11

Closed tomas-pluskal closed 4 years ago

tomas-pluskal commented 5 years ago

Hi, it seems jmztab fails to add columns above certain column count. This code demonstrates the issue:

import uk.ac.ebi.pride.jmztab.model.Assay;
import uk.ac.ebi.pride.jmztab.model.MZTabColumnFactory;
import uk.ac.ebi.pride.jmztab.model.MZTabDescription;
import uk.ac.ebi.pride.jmztab.model.Metadata;
import uk.ac.ebi.pride.jmztab.model.MsRun;
import uk.ac.ebi.pride.jmztab.model.Section;
import uk.ac.ebi.pride.jmztab.model.SmallMoleculeColumn;

public class MzTabTest {

  public static void main(String[] args) {

    Metadata mtd = new Metadata();
    mtd.setMZTabMode(MZTabDescription.Mode.Summary);
    mtd.setMZTabType(MZTabDescription.Type.Quantification);

    MZTabColumnFactory factory = MZTabColumnFactory.getInstance(Section.Small_Molecule);
    factory.addDefaultStableColumns();
    factory.addURIOptionalColumn();
    factory.addBestSearchEngineScoreOptionalColumn(SmallMoleculeColumn.BEST_SEARCH_ENGINE_SCORE, 1);

    for (int fileCounter = 1; fileCounter <= 50; fileCounter++) {

      MsRun msRun = new MsRun(fileCounter);
      mtd.addMsRun(msRun);
      mtd.addAssayMsRun(fileCounter, msRun);
      Assay assay = mtd.getAssayMap().get(fileCounter);

      factory.addOptionalColumn(assay, "peak_mz", String.class);
      factory.addOptionalColumn(assay, "peak_rt", String.class);
      factory.addOptionalColumn(assay, "peak_height", String.class);

      System.out.println("count: " + fileCounter + " factory: " + factory.toString());
    }
  }
}

Using jmzTab 3.0.7, this produces the following output:

count: 1 factory: SMH   identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height
count: 2 factory: SMH   identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height
count: 3 factory: SMH   identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height
count: 4 factory: SMH   identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height
count: 5 factory: SMH   identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height
count: 6 factory: SMH   identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height
count: 7 factory: SMH   identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height
count: 8 factory: SMH   identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height
count: 9 factory: SMH   identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height
count: 10 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height
count: 11 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height
count: 12 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height
count: 13 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height
count: 14 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height
count: 15 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height
count: 16 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height
count: 17 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height
count: 18 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height
count: 19 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height
count: 20 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height
count: 21 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height
count: 22 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height
count: 23 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height
count: 24 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height
count: 25 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height
count: 26 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height
count: 27 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[27]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 28 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[28]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 29 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[29]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 30 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[30]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 31 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[31]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 32 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[32]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 33 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[33]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 34 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[34]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 35 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[35]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 36 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[36]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 37 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[37]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 38 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[38]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 39 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[39]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 40 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[40]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 41 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[41]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 42 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[42]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 43 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[43]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 44 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[44]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 45 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[45]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 46 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[46]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 47 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[47]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 48 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[48]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 49 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[49]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz
count: 50 factory: SMH  identifier  chemical_formula    smiles  inchi_key   description exp_mass_to_charge  calc_mass_to_charge charge  retention_time  taxid   opt_assay[50]_peak_height   species database    database_version    uri spectra_ref search_engine   best_search_engine_score[1] modifications   opt_assay[1]_peak_mz    opt_assay[1]_peak_rt    opt_assay[1]_peak_height    opt_assay[2]_peak_mz    opt_assay[2]_peak_rt    opt_assay[2]_peak_height    opt_assay[3]_peak_mz    opt_assay[3]_peak_rt    opt_assay[3]_peak_height    opt_assay[4]_peak_mz    opt_assay[4]_peak_rt    opt_assay[4]_peak_height    opt_assay[5]_peak_mz    opt_assay[5]_peak_rt    opt_assay[5]_peak_height    opt_assay[6]_peak_mz    opt_assay[6]_peak_rt    opt_assay[6]_peak_height    opt_assay[7]_peak_mz    opt_assay[7]_peak_rt    opt_assay[7]_peak_height    opt_assay[8]_peak_mz    opt_assay[8]_peak_rt    opt_assay[8]_peak_height    opt_assay[9]_peak_mz    opt_assay[9]_peak_rt    opt_assay[9]_peak_height    opt_assay[10]_peak_mz   opt_assay[10]_peak_rt   opt_assay[10]_peak_height   opt_assay[11]_peak_mz   opt_assay[11]_peak_rt   opt_assay[11]_peak_height   opt_assay[12]_peak_mz   opt_assay[12]_peak_rt   opt_assay[12]_peak_height   opt_assay[13]_peak_mz   opt_assay[13]_peak_rt   opt_assay[13]_peak_height   opt_assay[14]_peak_mz   opt_assay[14]_peak_rt   opt_assay[14]_peak_height   opt_assay[15]_peak_mz   opt_assay[15]_peak_rt   opt_assay[15]_peak_height   opt_assay[16]_peak_mz   opt_assay[16]_peak_rt   opt_assay[16]_peak_height   opt_assay[17]_peak_mz   opt_assay[17]_peak_rt   opt_assay[17]_peak_height   opt_assay[18]_peak_mz   opt_assay[18]_peak_rt   opt_assay[18]_peak_height   opt_assay[19]_peak_mz   opt_assay[19]_peak_rt   opt_assay[19]_peak_height   opt_assay[20]_peak_mz   opt_assay[20]_peak_rt   opt_assay[20]_peak_height   opt_assay[21]_peak_mz   opt_assay[21]_peak_rt   opt_assay[21]_peak_height   opt_assay[22]_peak_mz   opt_assay[22]_peak_rt   opt_assay[22]_peak_height   opt_assay[23]_peak_mz   opt_assay[23]_peak_rt   opt_assay[23]_peak_height   opt_assay[24]_peak_mz   opt_assay[24]_peak_rt   opt_assay[24]_peak_height   opt_assay[25]_peak_mz   opt_assay[25]_peak_rt   opt_assay[25]_peak_height   opt_assay[26]_peak_mz   opt_assay[26]_peak_rt   opt_assay[26]_peak_height   opt_assay[27]_peak_mz

Note that at count: 27, the columns get messed up (opt_assay[27]_peak_height gets placed after taxid) and no further columns are added to the end.

nilshoffmann commented 5 years ago

I can confirm this as a bug. Working on a resolution.

tomas-pluskal commented 5 years ago

Thanks, Nils! Let me know if I can help.

nilshoffmann commented 5 years ago

I added your code as a test case, that is currently all I need, thanks! The culprit is that the implementation has a two-digit order attribute. Everything beyond 99 rolls to 100 and is then treated as 10, which is already assigned to a different column.

nilshoffmann commented 4 years ago

Fixed in #12