ORBITRAP automatic file processing
[info] Mandatory format of the input excel
  • Format ".xlsx"
  • Each compound in a different sheet
  • Columns
    • Column "Compound" (text)
    • Column "Formula" (text)
    • Column "RT" (number)
    • Column "RT Delta" (number)
    • Column "m/z Delta" (number)
    • Column "S/N" (number)
    • Column "Num Isotopes Matched" (?)
    • Column "Adduct" (text) ["M+H","M-H","N/A"]
    • Column "Type" (text) ["Target Compound"]
    • Column "Status" (text) ["Processed"]
    • Column "Sample Type" (text) ["Cal Std","Unknown"]
    • Column "Filename" (text)
    • Column "Area" (number)
    • Column "Peak Label" (text) ["T1","T1C1","T1C2"]
  • Blank name for MM: "MM_Blank_AIF"
  • Blank name for samples: "Blank_HPLC_AIF"
  • The name of the blank for the recovery will be deduced

Load only rows with "Peak Label" equal to:

{{error}}
⏳ working...
Input file info
  • Loaded file: {{fitxer_carregat.name}}  ({{(fitxer_carregat.size/1024/1024).toFixed(2)}} mb)
  • Filtered by "Peak Label" column value = "{{peak_label}}"
  • Number of compounds: {{sheets_processats}} (each sheet represents a compound)
  • Warnings:
    • {{war}}
Configuration
Visible filenames
Calibration Samples
Blanks Filename Subtract?
MM "{{nom_blanc_MM}}"
Recovery "{{nom_blanc_recovery}}"
Samples "{{nom_blanc_mostres}}"
"{{val}}"
Regression used to calculate "ppb computed"


Filters
Compound name
(ask mcelic)
Cvial (ng/mL) calculation
Vol initial sample (ml)
Vol final extract (ml)
Factor Concentration (∅) {{factor_concentration}}
Results ({{get_sheets_filtrats.length}}/{{sheets.length}})
~No results

{{sheet.nom}}
[{{ Array.from(new Set(sheet.rows.map(r=>r.formula))).join(", ") }}]

blank area
{{key}} {{val}}
groups sample type adduct RT RT Delta m/z Delta S/N type status filename area (raw) area (-blank)
ppb theoric
("level")
 ppb computed
ppb computed
(appl. recovery)
 exclude
calibration {{row.sample_type}} {{row.adduct}} {{row.RT}} {{row.RT_Delta}}
{{row.mz_Delta}}
{{row.mz_Delta}}
{{row.SN}} {{row.type}} {{row.status}} {{row.filename}}
{{row.area}}
{{row.area}}
{{area_blanked}}
{{row.ppb_teoric}}
∅
{{ppb_computed}}
∅
 ∅
sample {{row.sample_type}} {{row.adduct}} {{row.RT}} {{row.RT_Delta}}
{{row.mz_Delta}}
{{row.mz_Delta}}
{{row.SN}} {{row.type}} {{row.status}} {{row.filename}}
{{row.area}}
{{row.area}}
{{area_blanked}}
{{row.ppb_teoric}}
∅
{{ppb_computed}}
∅
{{quantifica_area(sheet, area_blanked)*100/rec}}
Regression {{tipus_regressio=='CC'?'CalCurve':tipus_regressio}} (ppb = m·area + n)
m {{sheet.regressio[tipus_regressio].m}}
n {{sheet.regressio[tipus_regressio].n}}
r2 {{sheet.regressio[tipus_regressio].r_squared}}
#points {{sheet.regressio[tipus_regressio].N}}

TO DO

Recovery (%) {{sheet.recovery}}